Iriskumaonin methyl ether
PubChem CID: 14507159
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| Compound Synonyms | Iriskumaonin methyl ether, 3'-O-Methyliriskumaonin, 5,3',4'-Trimethoxy-6,7-methylenedioxyisoflavone, 7-(3,4-dimethoxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one, 7-(3,4-dimethoxyphenyl)-9-methoxy-(1,3)dioxolo(4,5-g)chromen-8-one, CHEMBL5194278, LMPK12050408, 8H-1,3-Dioxolo[4,5-g][1]benzopyran-8-one, 7-(3,4-dimethoxyphenyl)-9-methoxy-, 2798-43-8 |
|---|---|
| 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 | CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccccc6OC)))))ccoccc6=O))cOC))ccc6)OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC3OCOC3CC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(3,4-dimethoxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H16O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc3c(cc12)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QXGISKPRHNUTQA-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.241 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.853 |
| Synonyms | iriskumaonin methyl ether |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cOC, coc |
| Compound Name | Iriskumaonin methyl ether |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -3.5762306153846164 |
| Inchi | InChI=1S/C19H16O7/c1-21-12-5-4-10(6-13(12)22-2)11-8-24-14-7-15-18(26-9-25-15)19(23-3)16(14)17(11)20/h4-8H,9H2,1-3H3 |
| Smiles | COC1=C(C=C(C=C1)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4)OC |
| Nring | 4.0 |
| 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 Iris Kemaonensis (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all