Swietenocoumarin F
PubChem CID: 45360314
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| Compound Synonyms | Swietenocoumarin F, Compound NP-013571, 64652-27-3, CHEBI:182219, DTXSID301346931, AKOS040738952, 9-(2,3-dihydroxy-3-methylbutyl)-4-methoxyuro[3,2-g]chromen-7-one, 9-(2,3-DIHYDROXY-3-METHYLBUTYL)-4-METHOXYFURO[3,2-G]CHROMEN-7-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | COccccoc5ccc9ccc=O)o6))))))CCCO)C)C))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-(2,3-dihydroxy-3-methylbutyl)-4-methoxyfuro[3,2-g]chromen-7-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O6 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Inchi Key | CRAONLIHLOSKGE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | swietenocoumarin f |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cOC, coc |
| Compound Name | Swietenocoumarin F |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| 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/C17H18O6/c1-17(2,20)12(18)8-11-15-10(6-7-22-15)14(21-3)9-4-5-13(19)23-16(9)11/h4-7,12,18,20H,8H2,1-3H3 |
| Smiles | CC(C)(C(CC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O |
| 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 Chloroxylon Swietenia (Plant) Rel Props:Reference:ISBN:9788185042084