3,4,6-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one
PubChem CID: 114777
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| Compound Synonyms | 3,4,6-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one, Theaflavin (Standard), UNII-1IA46M0D13, CHEMBL346119, GTPL12464, HY-N0243R, DTXSID40196916, HY-N0243, BDBM50487716, CS-5885, AC-34090, PD132145, T3962, Q415677, (4az,7e,9z)-1-((2r,3r)-3,4-dihydro-3,5,7-trihydroxy-2h-chromen-2-yl)-3,4,5-trihydroxy-8-((2r,3r)-3,5,7-trihydroxychroman-2-yl)-6h-benzo[7]annulen-6-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 218.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCC3CCCCC3C2)CC2C(CCCC2C2CCC3CCCCC3C2)C1 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | OcccO[C@@H][C@@H]Cc6cc%10)O))))O))ccc=O)cccc7)cccc6O))O)))[C@H]OcccO)ccc6C[C@H]%10O))))O)))))))))))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC3CCCCC3O2)CC2C(CCCC2C2CCC3CCCCC3O2)C1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H24O12 |
| Scaffold Graph Node Bond Level | O=c1cc(C2CCc3ccccc3O2)cc2c(C3CCc4ccccc4O3)cccc2c1 |
| Inchi Key | IPMYMEWFZKHGAX-ZKSIBHASSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | (-)-Theaflavin, 1,8-Bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one, 3,4,5-Trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzo[7]annulen-6-one, Theaflavine, TF, Theaflavin, theaflavin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cO, cOC |
| Compound Name | 3,4,6-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one |
| Kingdom | Organic compounds |
| Exact Mass | 564.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 564.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | 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-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4O)O)[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Catechins |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729