(3,4,5,11,13,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl) 3,4,5-trihydroxybenzoate
PubChem CID: 323958
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | NSC287439, NSC-287439 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 311.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCOCCOC=O)cccO)ccc6-ccC=O)OC%15CC%19OC=O)cccO)ccc6)O))O))))))))O)))))ccO)cc6O))O)))))))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1COC2COC(O)C3CCCCC3C3CCCCC3C(O)OC2C1)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3,4,5,11,13,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl) 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H22O18 |
| Scaffold Graph Node Bond Level | O=C(OC1COC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC2C1)c1ccccc1 |
| Inchi Key | MXXKTYINRPDXEE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | hippomanin a |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)O, cC(=O)OC, cO |
| Compound Name | (3,4,5,11,13,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl) 3,4,5-trihydroxybenzoate |
| Exact Mass | 634.081 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.081 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 634.5 |
| 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/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(38)45-23-21(37)22-13(43-27(23)41)5-42-25(39)7-3-11(30)17(33)19(35)14(7)15-8(26(40)44-22)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-37,41H,5H2 |
| Smiles | C1C2C(C(C(C(O2)O)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 |
| 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 Hippomane Mancinella (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084