Theasinensin A
PubChem CID: 442543
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| Compound Synonyms | Theasinensin A, Theasinensin D, 89064-31-3, BGCDG, Spectrum_000210, SpecPlus_000187, CHEBI:9518, CHEMBL349197, [(2R,3R)-2-[2-[6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-2-yl]-2,3,4-trihydroxy-phenyl]-3,4,5-trihydroxy-phenyl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate, 2',2'-BISEPIGALLOCATECHIN DIGALLATE, theasinensin A (D), Spectrum2_000166, Spectrum3_001800, Spectrum4_000886, Spectrum5_000886, BSPBio_003359, KBioGR_001292, KBioSS_000690, DivK1c_006283, SCHEMBL449649, SPBio_000031, KBio1_001227, KBio2_000690, KBio2_003258, KBio2_005826, KBio3_002861, DTXSID50331871, BDBM50240891, CCG-38377, 2',2''''-Bisepigallocatechin digallate, NCGC00178119-01, [(2R,3R)-2-[2-[6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate, C09972, Q27108424, 2-(2-{6-[5,7-dihydroxy-3-(3,4,5-trihydroxyphenylcarbonyloxy)-(2R,3R)-3,4-dihydro-2H-2-chromenyl]-2,3,4-trihydroxyphenyl}-3,4,5-trihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyphenylcarbonyloxy)-(2R,3R)-3,4-dihydro-2H-chromene, Benzoic acid, 3,4,5-trihydroxy-, (4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-diyl)bis[(2R,3R)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl] ester |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 395.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCCCC2CC1C1CCCCC1C1CCCCC1C1CC2CCCCC2CC1CC(C)C1CCCCC1)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]%10OC=O)cccO)ccc6)O))O))))))))))O)))))))))))O))O |
| Heavy Atom Count | 66.0 |
| Classyfire Class | Tannins |
| Description | From oolong tea Camellia sinensis variety viridis. Theasinensin D is found in tea. |
| Scaffold Graph Node Level | OC(OC1CC2CCCCC2OC1C1CCCCC1C1CCCCC1C1OC2CCCCC2CC1OC(O)C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Complex tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R)-2-[2-[6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H34O22 |
| Scaffold Graph Node Bond Level | O=C(OC1Cc2ccccc2OC1c1ccccc1-c1ccccc1C1Oc2ccccc2CC1OC(=O)c1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUULFXAQUWEYNP-GXAWFILRSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1363636363636363 |
| Rotatable Bond Count | 9.0 |
| Synonyms | 3,3'-bis-O-(3,4,5-Trihydroxybenzoyl) theasinensin E, Theasinensin D, theasinensin a |
| Esol Class | Poorly soluble |
| Functional Groups | cC(=O)OC, cO, cOC |
| Compound Name | Theasinensin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 914.154 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 914.154 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 914.7 |
| 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 | -7.941787163636365 |
| Inchi | InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/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)OC(=O)C8=CC(=C(C(=C8)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