5,6,7,13,14-Pentahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
PubChem CID: 5384468
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| Compound Synonyms | SCHEMBL26562146 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC3C(C)CC4CCCC1C4C23 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | Occcc=O)occc6cc%10O))oc=O)c6ccc%10O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1OC2CCCC3C(O)OC4CCCC1C4C23 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6,7,13,14-pentahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H6O9 |
| Scaffold Graph Node Bond Level | O=c1oc2cccc3c(=O)oc4cccc1c4c23 |
| Inchi Key | ZFLBHPZBJRWSJR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | flavellagic acid |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | 5,6,7,13,14-Pentahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione |
| Exact Mass | 318.001 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.001 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 318.19 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H6O9/c15-3-1-2-4-5-6(14(21)23-11(4)7(3)16)8(17)9(18)10(19)12(5)22-13(2)20/h1,15-19H |
| Smiles | C1=C2C3=C(C(=C1O)O)OC(=O)C4=C3C(=C(C(=C4O)O)O)OC2=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 Anogeissus Latifolia (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788190595216