Crotarin
PubChem CID: 5491742
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| Compound Synonyms | Crotarin, 109517-69-3, DTXSID20911225, LMPK12050280, 5,7-dihydroxy-3-(4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl)chromen-4-one, 5,7-Dihydroxy-3-[4-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCC2CCCC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | CC=C)COccC5)cO)ccc6ccoccc6=O))cO)ccc6)O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OCC1C1CCCC2CCOC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-(4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H16O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2cccc3c2OCC3)coc2ccccc12 |
| Inchi Key | YAWLWHBWDHQRRT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | crotarin |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Crotarin |
| Exact Mass | 352.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.3 |
| 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/C20H16O6/c1-9(2)16-7-12-14(22)4-3-11(20(12)26-16)13-8-25-17-6-10(21)5-15(23)18(17)19(13)24/h3-6,8,16,21-23H,1,7H2,2H3 |
| Smiles | CC(=C)C1CC2=C(C=CC(=C2O1)C3=COC4=CC(=CC(=C4C3=O)O)O)O |
| 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 Crotalaria Madurensis (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042138