2'-O-Methylcajanone
PubChem CID: 634867
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| Compound Synonyms | 2'-O-Methylcajanone, 71765-79-2, CHEBI:175518, REBVXJPVOISSEO-UHFFFAOYSA-N, DTXSID201102946, LMPK12050497, 5-hydroxy-7-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one, 2H,6H-Benzo[1,2-b:5,4-ba(2)]dipyran-6-one, 7,8-dihydro-5-hydroxy-7-[4-hydroxy-2-methoxy-5-(3-methyl-2-butenyl)phenyl]-2,2-dimethyl-, 5-Hydroxy-7-[4-hydroxy-2-methoxy-5-(3-methyl-2-butenyl)phenyl]-2,2-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one # |
|---|---|
| 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 | CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | COcccO)ccc6CCOccC6=O))cO)ccc6)OCC=C6))C)C)))))))))))))CC=CC)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from root bark of Cajanus cajan (pigeon pea). 2'-O-Methylcajanone is found in pigeon pea and pulses. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-7-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflavans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O6 |
| Scaffold Graph Node Bond Level | O=C1c2cc3c(cc2OCC1c1ccccc1)OCC=C3 |
| Inchi Key | REBVXJPVOISSEO-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | 2'-O-Methylcajanone, 2'-0'methylcajanone, 2'-o-me-cajanone, 2'-o-methyl-cajanone, 2'-o-methylcajanone |
| Substituent Name | 3'-prenylated isoflavanone, Methoxyisoflavonoid skeleton, 2p-methoxyisoflavonoid-skeleton, Hydroxyisoflavonoid, Isoflavanol, Pyranochromene, 2,2-dimethyl-1-benzopyran, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Chromane, Methoxybenzene, Aryl alkyl ketone, Aryl ketone, Phenol ether, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Vinylogous acid, Ketone, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cC=CC, cO, cOC |
| Compound Name | 2'-O-Methylcajanone |
| Kingdom | Organic compounds |
| Exact Mass | 436.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 436.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H28O6/c1-14(2)6-7-15-10-17(20(30-5)11-19(15)27)18-13-31-22-12-21-16(8-9-26(3,4)32-21)24(28)23(22)25(18)29/h6,8-12,18,27-28H,7,13H2,1-5H3 |
| Smiles | CC(=CCC1=CC(=C(C=C1O)OC)C2COC3=C(C2=O)C(=C4C=CC(OC4=C3)(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3'-prenylated isoflavanones |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cajanus Cajan (Plant) Rel Props:Source_db:fooddb_chem_all