7-Acetoxy-2-methylisoflavone
PubChem CID: 268208
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| Compound Synonyms | 7-Acetoxy-2-methylisoflavone, 7-Acetyloxy-2-methylisoflavone, (2-methyl-4-oxo-3-phenylchromen-7-yl) acetate, 3211-63-0, MLS001049043, 2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl acetate, NSC-108339, SMR000387028, NSC108339, Oprea1_018493, Oprea1_280944, CHEMBL243089, cid_268208, SCHEMBL4683758, BDBM51735, DTXSID80953989, CHEBI:174783, HMS2270P17, LMPK12050003, AKOS003615566, DS-015073, SR-01000443967, SR-01000443967-1, 2-Methyl-4-oxo-3-phenyl-4H-1-benzopyran-7-yl acetate, (2-methyl-4-oxidanylidene-3-phenyl-chromen-7-yl) ethanoate, 4H-1-benzopyran-4-one,7-(acetyloxy)-2-methyl-3-phenyl-, acetic acid (4-keto-2-methyl-3-phenyl-chromen-7-yl) ester, acetic acid (2-methyl-4-oxo-3-phenyl-1-benzopyran-7-yl) ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Chromones |
| Deep Smiles | CC=O)Occcccc6)occc6=O))cccccc6)))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B2RXH2, P10636, P00811, P83916, P08659, P80244, P17405, P63092, Q9NUW8, Q03431 |
| Iupac Name | (2-methyl-4-oxo-3-phenylchromen-7-yl) acetate |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT48, NPT51 |
| Xlogp | 3.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflav-2-enes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O4 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPIAJERHFDBLPT-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1111111111111111 |
| Logs | -4.17 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.664 |
| Synonyms | 7-Acetyloxy-2-methylisoflavone, 2-Methyl-4-oxo-3-phenyl-4H-chromen-7-yl acetic acid, 7-acetoxy-2-methyl-isoflavone, 7-acetoxy-2-methylisoflavone, flavone, iso, 7-acetoxy-2-methyl |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cOC(C)=O, coc |
| Compound Name | 7-Acetoxy-2-methylisoflavone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.926379018181818 |
| Inchi | InChI=1S/C18H14O4/c1-11-17(13-6-4-3-5-7-13)18(20)15-9-8-14(22-12(2)19)10-16(15)21-11/h3-10H,1-2H3 |
| Smiles | CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C)C3=CC=CC=C3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isoflavones |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all