Robustic acid methyl ether
PubChem CID: 4262362
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| Compound Synonyms | Robustic acid methyl ether, Methyl robustate, 5,6-dimethoxy-7-(4-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-8-one, 5,6-dimethoxy-7-(4-methoxyphenyl)-2,2-dimethylpyrano(3,2-g)chromen-8-one, KBio2_003602, Spectrum_000554, SpecPlus_000621, Spectrum2_001801, Spectrum3_001257, Spectrum4_001591, Spectrum5_000302, BSPBio_002794, KBioGR_002202, KBioSS_001034, DivK1c_006717, SPBio_001781, CHEMBL3039033, SCHEMBL12062097, KBio1_001661, KBio2_001034, KBio2_006170, KBio3_002294, CCG-38447, LMPK12160026, SDCCGMLS-0066522.P001, 5307-60-8 |
|---|---|
| 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 | CC1CC2CC3CCCCC3CC2CC1C1CCCCC1 |
| Np Classifier Class | Pyranocoumarins |
| Deep Smiles | COcccccccc6))OC))))))c=O)occ6cOC))ccc6)OCC=C6))C)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CC3OCCCC3CC2CC1C1CCCCC1 |
| Classyfire Subclass | Isoflav-3-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6-dimethoxy-7-(4-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-8-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H22O6 |
| Scaffold Graph Node Bond Level | O=c1oc2cc3c(cc2cc1-c1ccccc1)C=CCO3 |
| Inchi Key | UPHWJAWTGRBPAJ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | robustic acid me ether |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cOC, coc |
| Compound Name | Robustic acid methyl ether |
| Exact Mass | 394.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.4 |
| 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/C23H22O6/c1-23(2)11-10-15-16(29-23)12-17-19(20(15)26-4)21(27-5)18(22(24)28-17)13-6-8-14(25-3)9-7-13/h6-12H,1-5H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=C(C(=O)O3)C4=CC=C(C=C4)OC)OC)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Derris Robusta (Plant) Rel Props:Reference:ISBN:9788172360481