precursor

Showing entry for Theaflavin

Identification

PhytoHub ID
PHUB000285
Name
Theaflavin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
564.499
Monoisotopic Mass
564.126776213
Chemical Formula
C29H24O12
IUPAC Name
3,4,6-trihydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-1-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-5-one
InChI Key
IPMYMEWFZKHGAX-HFJQIFDKSA-N
InChI Identifier
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21?,22-,28?,29?/m0/s1
SMILES
O[C@H]1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(CC1O)C(O)=CC(O)=C3)C=C(O)C=C2O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.19e-01 g/l
LogS (ALOGPS)
-3.41
LogP (ALOGPS)
1.84
Hydrogen Acceptors
12
Hydrogen Donors
9
Rotatable Bond Count
2
Polar Surface Area
217.59999999999997
Refractivity
144.26740000000004
Polarizability
54.734841370523014
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.303682282578992
pKa (strongest acidic)
7.732826577901773
Number of Rings
6
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavan-3-ols

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavans
Direct Parent Name
Catechins
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Organic oxides", "Oxacyclic compounds", "Polyols", "Secondary alcohols", "Tropolones", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alcohol", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechin", "Chromane", "Ether", "Hydrocarbon derivative", "Hydroxyflavonoid", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Polyol", "Secondary alcohol", "Tropolone", "Tropone", "Vinylogous acid"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Black teaTeas and herbal teas PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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