Theaflavin
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[[email protected]]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
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
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavanols
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
Name | Group | |||
---|---|---|---|---|
Black tea | Teas and herbal teas | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available