Theasinensin C
PubChem CID: 467317
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| Compound Synonyms | Theasinensin C, (2R,3R)-2-[3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl]phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol, 89013-69-4, Theasinensin E, (2R,3R)-2-[3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxychroman-2-yl]phenyl]phenyl]chromane-3,5,7-triol, 6,6'-Bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]biphenyl-2,2',3,3',4,4'-hexol, CHEMBL264042, CHEBI:136611, DTXSID701336449, 116348-81-3, 6,6'-Bis(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-[1,1'-biphenyl]-2,2',3,3',4,4'-hexol, 9CI |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 261.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CC(C3CCCCC3C3CCCCC3C3CCC4CCCCC4C3)CCC2C1 |
| Np Classifier Class | Proanthocyanins |
| Deep Smiles | OcccO[C@@H][C@@H]Cc6cc%10)O))))O))cccO)ccc6cccccc6O))O))O)))[C@H]OcccO)ccc6C[C@H]%10O))))O)))))))))))O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Tannins |
| Description | From oolong tea Camellia sinensis variety viridis. Theasinensin E is found in tea. |
| Scaffold Graph Node Level | C1CCC2OC(C3CCCCC3C3CCCCC3C3CCC4CCCCC4O3)CCC2C1 |
| Classyfire Subclass | Complex tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 913.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R)-2-[3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl]phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob | 0.0 |
| Class | Tannins |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Complex tannins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H26O14 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCC(c1ccccc1-c1ccccc1C1CCc3ccccc3O1)O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPBGHWKYWUEIOT-XYTTVBAYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Rotatable Bond Count | 3.0 |
| Synonyms | Theasinensin E, 6,6'-Bis(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-[1,1'-biphenyl]-2,2',3,3',4,4'-hexol, 9ci, Theasinensin C, theasinensin c |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | Theasinensin C |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.132 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 610.5 |
| 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 |
| Esol | -4.983785163636365 |
| Inchi | InChI=1S/C30H26O14/c31-9-1-15(33)11-5-19(37)29(43-21(11)3-9)13-7-17(35)25(39)27(41)23(13)24-14(8-18(36)26(40)28(24)42)30-20(38)6-12-16(34)2-10(32)4-22(12)44-30/h1-4,7-8,19-20,29-42H,5-6H2/t19-,20-,29-,30-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)O)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Complex tannins |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all