Robustone methyl ether
PubChem CID: 3473650
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| Compound Synonyms | METHYL ROBUSTONE, Robustone methyl ether, 7-(1,3-benzodioxol-5-yl)-5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-6-one, KBio2_006984, Spectrum_001368, SpecPlus_000487, Spectrum2_000826, Spectrum3_001775, Spectrum4_001835, Spectrum5_000629, BSPBio_003269, KBioGR_002536, KBioSS_001848, DivK1c_006583, SPECTRUM1401401, SPBio_000751, CHEMBL1403041, KBio1_001527, KBio2_001848, KBio2_004416, KBio3_002770, CHEBI:109548, CCG-39544, LMPK12050345, SDCCGMLS-0066877.P001, NCGC00095746-01, NCGC00095746-02, NCGC00178176-01, SR-05000002631, SR-05000002631-1, BRD-K25811799-001-02-7, BRD-K25811799-001-03-5, Q27188693, 7-(1,3-benzodioxol-5-yl)-5-methoxy-2,2-dimethyl-6-pyrano[3,2-g][1]benzopyranone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCC3CCCC3C2)CCC2CC3CCCCC3CC21 |
| Np Classifier Class | Isoflavanones, Isoflavones |
| Deep Smiles | COccC=CCOc6ccc%10c=O)cco6))cccccc6)OCO5)))))))))))))))C)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCOC3C2)COC2CC3OCCCC3CC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(1,3-benzodioxol-5-yl)-5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H18O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)OCO3)coc2cc3c(cc12)C=CCO3 |
| Inchi Key | OKBNMQXBQLZQEM-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | robustone methyl ether, robustone-me ether |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cC=CC, cOC, coc |
| Compound Name | Robustone methyl ether |
| Exact Mass | 378.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.4 |
| 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/C22H18O6/c1-22(2)7-6-13-16(28-22)9-18-19(21(13)24-3)20(23)14(10-25-18)12-4-5-15-17(8-12)27-11-26-15/h4-10H,11H2,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5)C |
| 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 Derris Robusta (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114