Crotalarin
PubChem CID: 5489401
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| Compound Synonyms | Crotalarin, 109517-68-2, 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-4-one, DTXSID90148960, 4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 9,10-dihydro-5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-, 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-9,10-dihydropyrano(2,3-h)chromen-4-one, DTXCID6071451, CHEBI:187371, LMPK12050208 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | Occcccc6))ccoccc6=O))cO)ccc6CCCO6)C)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2C3CCCOC3CCC12 |
| Classyfire Subclass | Pyranoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O5 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2c3c(ccc12)OCCC3 |
| Inchi Key | XIQJWMALSPXBMN-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | crotalarin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Crotalarin |
| Exact Mass | 338.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| 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/C20H18O5/c1-20(2)8-7-13-16(25-20)9-15(22)17-18(23)14(10-24-19(13)17)11-3-5-12(21)6-4-11/h3-6,9-10,21-22H,7-8H2,1-2H3 |
| Smiles | CC1(CCC2=C(O1)C=C(C3=C2OC=C(C3=O)C4=CC=C(C=C4)O)O)C |
| 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