Bioactive Compounds II

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Figure 1:Chemical Properties of Tannic acid
Property 
Property Value
Molecular Weight
2095.7 g/mol
Hydrogen Bond Donor Count
25
Hydrogen 
Bond Acceptor Count
50
Rotatable Bond Count
39
Exact Mass
2095.401972 g/mol
Monoisotopic Mass
2094.398617 g/mol
Topological Polar Surface Area
828 Ų
Heavy Atom Count
151
Formal Charge
0
Complexity
4100
Canonical SMILES
CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CC=C3)C(=O)OC.C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O




 Figure 2 :Chemical Properties of Catechin
Property Name
Property Value
Molecular Weight
290.27 g/mol
XLogP3
0.4
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
1
Exact Mass
290.079038 g/mol
Monoisotopic Mass
290.079038 g/mol
Topological Polar Surface Area
110 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
364
Canonical SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Source: https://pubchem.ncbi.nlm.nih.gov/compound/9064#section=InChI-Key


Figure 3 :Chemical Properties of Gallic Acid
Property Name
Property Value
Molecular Weight
170.12 g/mol
XLogP3
0.7
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
1
Exact Mass
170.021523 g/mol
Monoisotopic Mass
170.021523 g/mol
Topological Polar Surface Area
98 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
169
Canonnical SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)O

Source: https://pubchem.ncbi.nlm.nih.gov/compound/370#section=Canonical-SMILES


Figure 4:Chemical Properties of Cinnamic acid
Property Name
Property Value
Molecular Weight
148.16 g/mol
XLogP3
2.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
148.052429 g/mol
Monoisotopic Mass
148.052429 g/mol
Topological Polar Surface Area
37.3 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
155

C1=CC=C(C=C1)C=CC(=O)O

Source: https://pubchem.ncbi.nlm.nih.gov/compound/444539#section=Canonical-SMILES

Figure 5: Chemical Properties of p-coumaric acid
Property Name
Property Value
Molecular Weight
164.16 g/mol
XLogP3
1.5
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
164.047344 g/mol
Monoisotopic Mass
164.047344 g/mol
Topological Polar Surface Area
57.5 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
178

C1=CC(=CC=C1C=CC(=O)O)O

Source :
https://pubchem.ncbi.nlm.nih.gov/compound/637542

Figure 6:Chemical Properties of Gallocatechin gallate

Property Name
Property Value
Molecular Weight
458.4 g/mol
XLogP3
1.2
Hydrogen Bond Donor Count
8
Hydrogen Bond Acceptor Count
11
Rotatable Bond Count
4
Exact Mass
458.084911 g/mol
Monoisotopic Mass
458.084911 g/mol
Topological Polar Surface Area
197 Ų
Heavy Atom Count
33
Formal Charge
0
Complexity
667

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

Source:
https://pubchem.ncbi.nlm.nih.gov/compound/5276890#section=Canonical-SMILES



Figure 7:Chemical Properties of Quercetin


Property Name
Property Value
Molecular Weight
302.23 g/mol
XLogP3
1.5
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
1
Exact Mass
302.042653 g/mol
Monoisotopic Mass
302.042653 g/mol
Topological Polar Surface Area
127 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
488

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O

Source: https://pubchem.ncbi.nlm.nih.gov/compound/5280343#section=Chemical-and-Physical-Properties

Figure 8:Chemical Properties of Ferulic acid

Property Name
Property Value
Molecular Weight
194.18 g/mol
XLogP3
1.5
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
194.057909 g/mol
Monoisotopic Mass
194.057909 g/mol
Topological Polar Surface Area
66.8 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
224
Canonical smiles
COC1=C(C=CC(=C1)C=CC(=O)O)O
   Source: https://pubchem.ncbi.nlm.nih.gov/compound/445858#section=Chemical-and-Physical-Properties

Figure 9:Chemical Properties of Trans beta carotene
Property Name
Property Value
Molecular Weight
536.9 g/mol
XLogP3
13.5
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Rotatable Bond Count
10
Exact Mass
536.438202 g/mol
Monoisotopic Mass
536.438202 g/mol
Topological Polar Surface Area
0 Ų
Heavy Atom Count
40
Formal Charge
0
Complexity
1120
Canonical smiles
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C

Source: https://pubchem.ncbi.nlm.nih.gov/compound/5280489#section=Chemical-and-Physical-Properties

Figure 10:Chemical Properties of Trans alpha carotene

Property Name
Property Value
Molecular Weight
536.9 g/mol
XLogP3-AA
13.6
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Rotatable Bond Count
10
Exact Mass
536.438202 g/mol
Monoisotopic Mass
536.438202 g/mol
Topological Polar Surface Area
0 Ų
Heavy Atom Count
40
Formal Charge
0
Complexity
1200
Canonical smiles
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C

Source: https://pubchem.ncbi.nlm.nih.gov/compound/4369188#section=Computed-Properties


Figure 11:Chemical Properties of Violaxanthin


Property
Property Value
Molecular Weight
600.9 g/mol
XLogP3-AA
9.8
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
10
Exact Mass
600.41786 g/mol
Monoisotopic Mass
600.41786 g/mol
Topological Polar Surface Area
65.5 Ų
Heavy Atom Count
44
Formal Charge
0
Complexity
1270
Canonical smiles
CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C
   Source: https://pubchem.ncbi.nlm.nih.gov/compound/448438#section=Chemical-and-Physical-Properties

Figure 12:Chemical Properties of beta-Cryptoxanthin

Property Name
Property Value
Molecular Weight
552.9 g/mol
XLogP3-AA
12.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
10
Exact Mass
552.433116 g/mol
Monoisotopic Mass
552.433116 g/mol
Topological Polar Surface Area
20.2 Ų
Heavy Atom Count
41
Formal Charge
0
Complexity
1250

Canonical smiles

CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C


Source: https://pubchem.ncbi.nlm.nih.gov/compound/5281235#section=Chemical-and-Physical-Properties


Figure 13:Chemical Properties of  Serotonin


Property Name
Property Value
Molecular Weight
176.21 g/mol
XLogP3
0.2
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
176.094963 g/mol
Monoisotopic Mass
176.094963 g/mol
Topological Polar Surface Area
62 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
174
Canonical smiles
C1=CC2=C(C=C1O)C(=CN2)CCN

Source: https://pubchem.ncbi.nlm.nih.gov/compound/5202#section=Chemical-and-Physical-Properties


Figure 14:Chemical Properties of Dopamine


Property Name
Property Value
Molecular Weight
153.18 g/mol
XLogP3
-1
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
153.078979 g/mol
Monoisotopic Mass
153.078979 g/mol
Topological Polar Surface Area
66.5 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
119
Canonical smiles
C1=CC(=C(C=C1CCN)O)O

Source: https://pubchem.ncbi.nlm.nih.gov/compound/681#section=Chemical-and-Physical-Properties

Figure 15:Chemical Properties of beta-Sitosterol

 

Property Name
Property Value
Molecular Weight
414.7 g/mol
XLogP3-AA
9.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
6
Exact Mass
414.386166 g/mol
Monoisotopic Mass
414.386166 g/mol
Topological Polar Surface Area
20.2 Ų
Heavy Atom Count
30
Formal Charge
0
Complexity
634
Canonical smiles
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C

Source: https://pubchem.ncbi.nlm.nih.gov/compound/222284#section=Chemical-and-Physical-Properties

Figure 16:Chemical Properties of Stigmasterol


Property Name
Property Value
Molecular Weight
412.7 g/mol
XLogP3-AA
8.6
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
5
Exact Mass
412.370516 g/mol
Monoisotopic Mass
412.370516 g/mol
Topological Polar Surface Area
20.2 Ų
Heavy Atom Count
30
Formal Charge
0
Complexity
674
Canonical smiles
CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C

Source: https://pubchem.ncbi.nlm.nih.gov/compound/5280794#section=Chemical-and-Physical-Properties


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Bioactive compounds I

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Bioactive compound IUPAC NAME Chemical Formula Structure Molar Mass Uses Tannic acid [2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate C76H52O46 1701.2 g/mol Applied as medicinal agents for the treatment of burns Catechin (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol C15H14O6 290.26 g/mol Resistance of LDL to oxidation, brachial artery dilation increased plasma antioxidant activity, and fat oxidation Gallic acid 3,4,5-trihydroxybenzoic acid C6H2(OH)3COOH 170.12 g/mol Antioxidant and potential hepatoprotective effects Cinnamic acid trans-3-Phenylacrylic acid C9H8O2 148.1586 g/mol Is a precursor to the sweetener aspartame by the means of enzyme catalysed amination  t...
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