Ventiloquinone A
PubChem CID: 76323252
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| Compound Synonyms | VENTILOQUINONE A, (6R,8S)-11-hydroxy-4-methoxy-6,8-dimethyl-8,9-dihydro-6H-(1,3)benzodioxolo(5,6-g)isochromene-5,10-dione, (6R,8S)-11-hydroxy-4-methoxy-6,8-dimethyl-8,9-dihydro-6H-[1,3]benzodioxolo[5,6-g]isochromene-5,10-dione, CHEMBL2269918 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CC3CCCC3CC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | COccC=O)C=CC=O)c6ccc%10OCO5)))))O))))C[C@@H]O[C@@H]6C)))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isochromanequinones |
| Scaffold Graph Node Level | OC1C2CCOCC2C(O)C2CC3OCOC3CC12 |
| Classyfire Subclass | Benzoisochromanequinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6R,8S)-11-hydroxy-4-methoxy-6,8-dimethyl-8,9-dihydro-6H-[1,3]benzodioxolo[5,6-g]isochromene-5,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O7 |
| Scaffold Graph Node Bond Level | O=C1C2=C(COCC2)C(=O)c2cc3c(cc21)OCO3 |
| Inchi Key | QKLVHWJTSFVTRV-NKWVEPMBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | ventiloquinone a |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)ccC1=O, COC, c1cOCO1, cO, cOC |
| Compound Name | Ventiloquinone A |
| Exact Mass | 332.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 332.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H16O7/c1-6-4-8-9(7(2)24-6)13(19)11-10(12(8)18)14(20)16-17(15(11)21-3)23-5-22-16/h6-7,20H,4-5H2,1-3H3/t6-,7+/m0/s1 |
| Smiles | C[C@H]1CC2=C([C@H](O1)C)C(=O)C3=C(C2=O)C(=C4C(=C3OC)OCO4)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Ventilago Maderaspatana (Plant) Rel Props:Reference:ISBN:9788185042138