Theasinensin B
PubChem CID: 467315
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| Compound Synonyms | Theasinensin B, 2',2'-BISEPIGALLOCATECHIN MONOGALLATE, 89064-32-4, CHEMBL159548, [(2R,3R)-5,7-dihydroxy-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-chromen-3-yl] 3,4,5-trihydroxybenzoate, EGCG-EGC dimer, (-)-Theasinensin B, Spectrum_000190, SpecPlus_000932, Spectrum2_000177, Spectrum3_000222, Spectrum4_001439, Spectrum5_000298, BSPBio_001863, KBioGR_001918, KBioSS_000670, SPECTRUM201506, DivK1c_007028, SPBio_000073, SCHEMBL5097745, KBio1_001972, KBio2_000670, KBio2_003238, KBio2_005806, KBio3_001363, CHEBI:136610, DTXSID701316128, BDBM50442891, CCG-38385, SDCCGMLS-0066850.P001, 2',2'-Bis-Epigallocatechin monogallate, NCGC00178943-01, (2R,3R)-2-{2',3',4,4',5,6-Hexahydroxy-6'-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]biphenyl-2-yl}-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate, [(2R,3R)-5,7-dihydroxy-2-[3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxychroman-2-yl]phenyl]phenyl]chroman-3-yl] 3,4,5-trihydroxybenzoate, Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[(1R)-6'-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-2',3',4,4',5,6-hexahydroxy[1,1'-biphenyl]-2-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 328.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCCCC2CC1C1CCCCC1C1CCCCC1C1CCC2CCCCC2C1)C1CCCCC1 |
| Np Classifier Class | Flavan-3-ols, Proanthocyanins |
| Deep Smiles | OcccO[C@@H][C@@H]Cc6cc%10)O))))OC=O)cccO)ccc6)O))O))))))))cccO)ccc6cccccc6O))O))O)))[C@H]OcccO)ccc6C[C@H]%10O))))O)))))))))))O))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Tannins |
| Description | Isolated from leaves of green tea (Thea sinensis). Theasinensin B is found in tea. |
| Scaffold Graph Node Level | OC(OC1CC2CCCCC2OC1C1CCCCC1C1CCCCC1C1CCC2CCCCC2O1)C1CCCCC1 |
| Classyfire Subclass | Complex tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R)-5,7-dihydroxy-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-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H30O18 |
| Scaffold Graph Node Bond Level | O=C(OC1Cc2ccccc2OC1c1ccccc1-c1ccccc1C1CCc2ccccc2O1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTVAVEOYQKVFFY-DUSGSIEYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1621621621621621 |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3-O-(3,4,5-Trihydroxybenzoyl) theasinensin C, Theasinensin B, theasinensin b |
| Esol Class | Poorly soluble |
| Functional Groups | CO, cC(=O)OC, cO, cOC |
| Compound Name | Theasinensin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 762.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 762.143 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 762.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.465936163636368 |
| Inchi | InChI=1S/C37H30O18/c38-12-3-18(40)14-7-24(46)35(53-25(14)5-12)16-8-22(44)31(48)33(50)28(16)29-17(9-23(45)32(49)34(29)51)36-27(10-15-19(41)4-13(39)6-26(15)54-36)55-37(52)11-1-20(42)30(47)21(43)2-11/h1-6,8-9,24,27,35-36,38-51H,7,10H2/t24-,27-,35-,36-/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)OC(=O)C7=CC(=C(C(=C7)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 |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20549810