Swietenocoumarin B
PubChem CID: 25751134
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| Compound Synonyms | Swietenocoumarin B, 64652-23-9, 4-METHOXY-9-(3-METHYLBUT-2-EN-1-YL)-7H-FURO[3,2-G]CHROMEN-7-ONE, SCHEMBL16352046, CHEBI:192582, DTXSID201346902, AKOS040734596, 4-methoxy-9-(3-methylbut-2-enyl)uro[3,2-g]chromen-7-one, 4-methoxy-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | COccccoc5ccc9ccc=O)o6))))))CC=CC)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H16O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Inchi Key | UZXMLGUMBQQVME-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | swietenocoumarin b |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cOC, coc |
| Compound Name | Swietenocoumarin B |
| Exact Mass | 284.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 284.31 |
| 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/C17H16O4/c1-10(2)4-5-12-16-13(8-9-20-16)15(19-3)11-6-7-14(18)21-17(11)12/h4,6-9H,5H2,1-3H3 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)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 Chloroxylon Swietenia (Plant) Rel Props:Reference:ISBN:9788185042084