Ventinone A
PubChem CID: 442767
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| Compound Synonyms | Ventinone A, 73726-67-7, 1,4,5-trihydroxy-7-methoxy-2,3-dimethylanthracene-9,10-dione, C10407, 1,4,5-Trihydroxy-7-methoxy-2,3-dimethylanthraquinone, AC1L9DDN, CHEBI:9945, SCHEMBL16226194, DTXSID00331942, Q27108526, 1,4,5-trihydroxy-7-methoxy-2,3-dimethyl-anthracene-9,10-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | COcccO)ccc6)C=O)ccC6=O))cO)ccc6O))C))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4,5-trihydroxy-7-methoxy-2,3-dimethylanthracene-9,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Inchi Key | LYCLASMOMOWSCE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1,4,5-trihydroxy-7-methoxy-2,3-dimethyl-9,-10-anthraquinone (ventinone a), ventinone a, ventinones a |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cO, cOC |
| Compound Name | Ventinone A |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| Gi Absorption | True |
| 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/C17H14O6/c1-6-7(2)15(20)13-12(14(6)19)16(21)9-4-8(23-3)5-10(18)11(9)17(13)22/h4-5,18-20H,1-3H3 |
| Smiles | CC1=C(C(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC(=C3)OC)O)O)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Ventilago Denticulata (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Ventilago Maderaspatana (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042114