(10R,11S)-11-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carboxylic acid
PubChem CID: 16142774
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 472.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCC(C)C2CCCCC2C2CCCCC2C(C)CC1C1CCC(C)C2CCCCC2C2CCCCC2C(C)C1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OC=O)[C@@H]OC=O)cccO)ccc6-ccC=O)O[C@H]%14[C@@H]OC=O)cccO)ccc6-ccC=O)OC[C@H]%15OC=O)cccO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O)))))))))))cccc6O))O))O))))))O))O |
| Heavy Atom Count | 68.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1COC(O)C2CCCCC2C2CCCCC2C(O)OC1C1COC(O)C2CCCCC2C2CCCCC2C(O)O1)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1890.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (10R,11S)-11-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H28O27 |
| Scaffold Graph Node Bond Level | O=C(OC1COC(=O)c2ccccc2-c2ccccc2C(=O)OC1C1COC(=O)c2ccccc2-c2ccccc2C(=O)O1)c1ccccc1 |
| Inchi Key | RBCBWTZJWLFGTN-RSWITDGQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | hippophaenin a |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, cC(=O)OC, cO |
| Compound Name | (10R,11S)-11-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carboxylic acid |
| Exact Mass | 952.082 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 952.082 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 952.6 |
| 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 |
| Inchi | InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)37(59)65-19-7-64-38(60)9-3-15(44)25(49)29(53)20(9)21-10(4-16(45)26(50)30(21)54)39(61)66-33(19)34-35(36(57)58)68-41(63)12-6-18(47)28(52)32(56)23(12)22-11(40(62)67-34)5-17(46)27(51)31(22)55/h1-6,19,33-35,42-56H,7H2,(H,57,58)/t19-,33-,34+,35-/m1/s1 |
| Smiles | C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H](OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)O)O)O)O)O)O)C(=O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Elaeagnus Rhamnoides (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729