Boeravinone A
PubChem CID: 14018346
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| Compound Synonyms | boeravinone A, 114567-33-8, 9,11-dihydroxy-6-methoxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one, 6a,12a-Dehydro-9,11-dihydroxy-6-methoxy-10-methylrotenone, 9,11-dihydroxy-6-methoxy-10-methyl-6H-chromeno(3,4-b)chromen-12-one, CHEMBL223681, SCHEMBL3321069, CHEBI:185205, EX-A3790, HY-N8597, BDBM50492737, LMPK12060074, AKOS040760845, DA-71671, CS-0148688 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Coumaronochromones, Rotenoids |
| Deep Smiles | COCOcccccc6-cc%10occcO)ccc6c%10=O)))O))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2COC3CCCCC3C21 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9UNQ0, P79208, P05979 |
| Iupac Name | 9,11-dihydroxy-6-methoxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O6 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3ccccc13)COc1ccccc1-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXTGITRXQUOAJM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.578 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.018 |
| Synonyms | boeravinone a |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC(c)OC, coc |
| Compound Name | Boeravinone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 326.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9725181333333333 |
| Inchi | InChI=1S/C18H14O6/c1-8-10(19)7-12-14(15(8)20)16(21)13-9-5-3-4-6-11(9)24-18(22-2)17(13)23-12/h3-7,18-20H,1-2H3 |
| Smiles | CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=CC=CC=C4OC3OC)O |
| Nring | 4.0 |
| 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