Derrusnin
PubChem CID: 1715307
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| Compound Synonyms | derrusnin, 14736-62-0, 3-(1,3-benzodioxol-5-yl)-4,5,7-trimethoxychromen-2-one, 3-(1,3-Benzodioxol-5-yl)-4,5,7-trimethoxy-2H-chromen-2-one, 4,5,7-Trimethoxy-3-(3,4-methylenedioxyphenyl)coumarin, KBio1_001529, SpecPlus_000489, Spectrum2_000415, Spectrum3_001086, Spectrum4_001239, Spectrum5_001716, BSPBio_002732, KBioGR_001738, DivK1c_006585, SPECTRUM1401406, SPBio_000370, CHEMBL1526572, KBio3_001952, CHEBI:114201, DTXSID601347833, CCG-39148, LMPK12160032, AKOS040740376, SDCCGMLS-0066840.P001, NCGC00095969-01, NCGC00095969-02, NCGC00178502-01, AC-776/41252606, SR-05000002613, SR-05000002613-1, BRD-K72066653-001-02-5, BRD-K72066653-001-03-3, Q27195377, 4,5,7-trimethoxy-3-(3,4-methylenedioxyphenyl) coumarin, 3-(1,3-benzodioxol-5-yl)-4,5,7-trimethoxy-1-benzopyran-2-one, 3-(1,3-Benzodioxol-5-yl)-4,5,7-trimethoxy-2H-1-benzopyran-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2CC1C1CCC2CCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccOC))ccc6)oc=O)cc6OC)))cccccc6)OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CCCCC2CC1C1CCC2OCOC2C1 |
| Classyfire Subclass | Isoflav-3-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1,3-benzodioxol-5-yl)-4,5,7-trimethoxychromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H16O7 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2cc1-c1ccc2c(c1)OCO2 |
| Inchi Key | PZYZNVLXKYMURF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | derrusnin |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cOC, coc |
| Compound Name | Derrusnin |
| Exact Mass | 356.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 356.3 |
| 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/C19H16O7/c1-21-11-7-14(22-2)17-15(8-11)26-19(20)16(18(17)23-3)10-4-5-12-13(6-10)25-9-24-12/h4-8H,9H2,1-3H3 |
| Smiles | COC1=CC2=C(C(=C1)OC)C(=C(C(=O)O2)C3=CC4=C(C=C3)OCO4)OC |
| 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:9770972795006; ISBN:9788172360481; ISBN:9788185042114