Identification

PhytoHub ID
PHUB000289
Name
Theasinensin A
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
914.734
Monoisotopic Mass
914.154172735
Chemical Formula
C44H34O22
IUPAC Name
theasinensin A
InChI Key
YUULFXAQUWEYNP-GXAWFILRSA-N
InChI Identifier
InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1
SMILES
OC1=CC2=C(C[[email protected]@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[[email protected]](O2)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)[[email protected]]2OC3=C(C[[email protected]]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.46e-01 g/l
LogS (ALOGPS)
-3.80
LogP (ALOGPS)
3.48
Hydrogen Acceptors
20
Hydrogen Donors
16
Rotatable Bond Count
8
Polar Surface Area
394.74000000000007
Refractivity
222.56880000000004
Polarizability
85.36465694782387
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.548931353691426
pKa (strongest acidic)
7.580599396838494
Number of Rings
8
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Tannins
Super-class
Phenylpropanoids and polyketides
Sub-class
Complex tannins
Direct Parent Name
Complex tannins
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Benzoyl derivatives", "Biphenols", "Biphenyls and derivatives", "Carboxylic acid esters", "Catechin gallates", "Dicarboxylic acids and derivatives", "Epigallocatechins", "Galloyl esters", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Polyols", "Pyrogallols and derivatives", "m-Hydroxybenzoic acid esters", "p-Hydroxybenzoic acid alkyl esters"]
External Descriptor Annotations
["Condensed tannins (Proanthocyanidins)", "Proanthocyanidins", "tannin"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzoate ester", "Benzoic acid or derivatives", "Benzopyran", "Benzoyl", "Biphenol", "Biphenyl", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechin", "Catechin gallate", "Chromane", "Complex tannin", "Dicarboxylic acid or derivatives", "Epigallocatechin", "Ether", "Flavan", "Flavan-3-ol", "Gallic acid or derivatives", "Galloyl ester", "Hydrocarbon derivative", "Hydroxyflavonoid", "M-hydroxybenzoic acid ester", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "P-hydroxybenzoic acid alkyl ester", "P-hydroxybenzoic acid ester", "Phenol", "Polyol", "Pyrogallol derivative"]

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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