Swietenocoumarin H
PubChem CID: 26211019
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| Compound Synonyms | Swietenocoumarin H, CHEBI:181216, 76936-75-9, 9-[(E)-3-hydroxy-3-methylbut-1-enyl]uro[3,2-g]chromen-7-one, NCGC00384712-01!9-[(E)-3-hydroxy-3-methylbut-1-enyl]furo[3,2-g]chromen-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)c/C=C/CO)C)C))))ccc6)cco5 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| 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 | 9-[(E)-3-hydroxy-3-methylbut-1-enyl]furo[3,2-g]chromen-7-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Inchi Key | YCWBXVBPBPUAQF-FNORWQNLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | swietenocoumarin h |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C, c=O, coc |
| Compound Name | Swietenocoumarin H |
| Exact Mass | 270.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H14O4/c1-16(2,18)7-5-12-14-11(6-8-19-14)9-10-3-4-13(17)20-15(10)12/h3-9,18H,1-2H3/b7-5+ |
| Smiles | CC(C)(/C=C/C1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Chloroxylon Swietenia (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114