(-)-Isolonchocarpin
PubChem CID: 12311091
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| Compound Synonyms | (-)-Isolonchocarpin, CHEMBL3401061, LMPK12140015 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | O=CCCOcc6cccc6C=CCO6)C)C)))))))))))cccccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q64669, n.a. |
| Iupac Name | 8,8-dimethyl-2-phenyl-2,3-dihydropyrano[2,3-f]chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H18O3 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1 |
| Inchi Key | GJRSGESHUAFWMY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (-) isolonchocarpin, (-)-isolonchocarpene, (-)-isolonchocarpin, (-)isolonchocarpin, isolonchocarpin |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cC=CC, cOC |
| Compound Name | (-)-Isolonchocarpin |
| Exact Mass | 306.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 306.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H18O3/c1-20(2)11-10-15-17(23-20)9-8-14-16(21)12-18(22-19(14)15)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OC(CC3=O)C4=CC=CC=C4)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
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