Boeravinone F
PubChem CID: 12004175
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| Compound Synonyms | boeravinone F, 3,9,11-trihydroxy-10-methylchromeno(3,4-b)chromene-6,12-dione, 3,9,11-trihydroxy-10-methylchromeno[3,4-b]chromene-6,12-dione, CHEMBL496644, 137810-40-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2C2C(C)C3CCCCC3CC12 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | Occcccc6)oc=O)cc6c=O)cco6)cccc6O))C))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2C(O)C3CCCCC3OC12 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,9,11-trihydroxy-10-methylchromeno[3,4-b]chromene-6,12-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H10O7 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2c(=O)c3ccccc3oc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRFJPHPNKCAISA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0588235294117647 |
| Rotatable Bond Count | 0.0 |
| Synonyms | boeravinone f |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | Boeravinone F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 326.26 |
| 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 |
| Esol | -4.150312 |
| Inchi | InChI=1S/C17H10O7/c1-6-9(19)5-11-13(14(6)20)15(21)12-8-3-2-7(18)4-10(8)24-17(22)16(12)23-11/h2-5,18-20H,1H3 |
| Smiles | CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C=C(C=C4)O)OC3=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Boerhavia Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all