Clausindine
PubChem CID: 170935
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| Compound Synonyms | Clausindine, 50886-70-9, 6-(2,2-dimethylcyclopropyl)furo[3,2-g]chromen-7-one, Rutolide, DTXSID60965126, 6-(2,2-Dimethylcyclopropyl)-7H-furo[3,2-g][1]benzopyran-7-one, 7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(2,2-dimethylcyclopropyl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCC3CC2CC1C1CC1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | O=cocccoccc5cc9cc%13CCC3C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1OC2CC3OCCC3CC2CC1C1CC1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(2,2-dimethylcyclopropyl)furo[3,2-g]chromen-7-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H14O3 |
| Scaffold Graph Node Bond Level | O=c1oc2cc3occc3cc2cc1C1CC1 |
| Inchi Key | IXLICOBIKMGSAV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | clausindine, rutolide |
| Esol Class | Soluble |
| Functional Groups | c=O, coc |
| Compound Name | Clausindine |
| Exact Mass | 254.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.28 |
| 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/C16H14O3/c1-16(2)8-12(16)11-6-10-5-9-3-4-18-13(9)7-14(10)19-15(11)17/h3-7,12H,8H2,1-2H3 |
| Smiles | CC1(CC1C2=CC3=C(C=C4C(=C3)C=CO4)OC2=O)C |
| 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 Clausena Indica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:ISBN:9788172363093