[1-(2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-1,3-dihydroxypropan-2-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 14035445
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 322.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC1CC(C)C2CCCCC2C2CCCC3CC1CC(C)C32)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCCCCOC=O)cccO)ccc6-ccC=O)OC%14CO)c6cO)cc%10O))O)))))))))))O))O))))))))O))OC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OCCC1OC(O)C2CCCCC2C2CCCC3CC1OC(O)C32)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-1,3-dihydroxypropan-2-yl] 3,4,5-trihydroxybenzoate |
| Class | Tannins |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydrolyzable tannins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H22O18 |
| Scaffold Graph Node Bond Level | O=C(OCCC1OC(=O)c2ccccc2-c2cccc3c2C(=O)OC1C3)c1ccccc1 |
| Inchi Key | TXPZOUVETLGUPE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 1-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl}-1,3-dihydroxypropan-2-yl 3,4,5-trihydroxybenzoic acid, punicacortein a |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)OC, cO |
| Compound Name | [1-(2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-1,3-dihydroxypropan-2-yl] 3,4,5-trihydroxybenzoate |
| Kingdom | Organic compounds |
| 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/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OC(CO)C(C2C3C(C4=C(C(=C(C(=C4C(=O)O3)C5=C(C(=C(C=C5C(=O)O2)O)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Hydrolyzable tannins |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Osbeckia Chinensis (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138