CID 5748168
PubChem CID: 5748168
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| Compound Synonyms | DTXSID00905107 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 351.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCC3CCCCC3C2)CC2C(C3CCC4CCC(CC(C)C5CCCCC5)CC4C3)CCC(CC(C)C3CCCCC3)C2C1 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | OcccOC[C@@H]Cc6cc%10)O))))O))cccccccc6cc=O)c%11))O)))OC=O)cccO)ccc6)O))O))))))))O)))[C@H]OcccOC=O)cccO)ccc6)O))O)))))))ccc6C[C@H]%10O))))O |
| Heavy Atom Count | 63.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC3CCCCC3O2)CC2C(C1)C(OC(O)C1CCCCC1)CCC2C1CCC2CCC(OC(O)C3CCCCC3)CC2O1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1950.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2R,3R)-2-[3,5-dihydroxy-6-oxo-4-(3,4,5-trihydroxybenzoyl)oxy-8-[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-1-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H32O20 |
| Scaffold Graph Node Bond Level | O=C(Oc1ccc2c(c1)OC(c1ccc(OC(=O)c3ccccc3)c3cc(=O)cc(C4CCc5ccccc5O4)cc13)CC2)c1ccccc1 |
| Inchi Key | TUJOKWPTOVJHLY-JBJHRQGLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | theaflavin digallate |
| Esol Class | Poorly soluble |
| Functional Groups | CO, c=O, cO, cOC, cOC(c)=O |
| Compound Name | CID 5748168 |
| Exact Mass | 868.149 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 868.149 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 868.7 |
| 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 |
| Inchi | InChI=1S/C43H32O20/c44-17-7-23(45)21-12-30(52)39(61-33(21)8-17)14-1-19-20(11-32(54)41(35(19)38(57)29(51)2-14)63-43(59)16-5-27(49)37(56)28(50)6-16)40-31(53)13-22-24(46)9-18(10-34(22)62-40)60-42(58)15-3-25(47)36(55)26(48)4-15/h1-11,30-31,39-40,44-50,52-56H,12-13H2,(H,51,57)/t30-,31-,39?,40-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C5=C(C(=O)C=C(C=C45)C6[C@@H](CC7=C(C=C(C=C7O6)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)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:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15850353