2-[6-[[(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxybenzoic acid
PubChem CID: 23258819
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| Compound Synonyms | SCHEMBL3770012 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 475.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC(C1)C2CC(C)C1CCCCC1C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O[C@H][C@@H]O[C@H][C@H][C@@H]6OC=O)cccO)ccc6-ccC=O)OC%16)))cccc6O))O))O))))))O))O))))))))OC=O)cccO)ccc6cccccc6O))O))O)))C=O)O)))))O))O))))))))))OC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 68.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1CC2OC(O)C3CCCCC3C3CCCCC3C(O)OCC(O1)C2OC(O)C1CCCCC1C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1840.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[6-[[(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxybenzoic acid |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H30O27 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2OC(=O)c3ccccc3-c3ccccc3C(=O)OCC(O1)C2OC(=O)c1ccccc1-c1ccccc1)c1ccccc1 |
| Inchi Key | OPGOQMMYBSLCLK-YLONXCKZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | geraniinic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CO, cC(=O)O, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO |
| Compound Name | 2-[6-[[(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxybenzoic acid |
| Exact Mass | 954.097 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 954.097 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 954.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)48)37(60)68-41-33(57)35-34(66-39(62)11-5-17(46)27(51)31(55)22(11)20-9(36(58)59)3-15(44)25(49)29(20)53)19(65-41)7-64-38(61)10-4-16(45)26(50)30(54)21(10)23-12(40(63)67-35)6-18(47)28(52)32(23)56/h1-6,19,33-35,41-57H,7H2,(H,58,59)/t19-,33-,34-,35-,41+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=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 | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Amarus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279