9-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methoxyfuro[3,2-g]chromen-7-one
PubChem CID: 14213534
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | COccccoc5ccc9ccc=O)o6))))))/C=C/CO)C)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methoxyfuro[3,2-g]chromen-7-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Inchi Key | QYKCKNWUIWVHCX-SOFGYWHQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | swietenocoumarin g |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C, c=O, cOC, coc |
| Compound Name | 9-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methoxyfuro[3,2-g]chromen-7-one |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.3 |
| 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/C17H16O5/c1-17(2,19)8-6-11-15-12(7-9-21-15)14(20-3)10-4-5-13(18)22-16(10)11/h4-9,19H,1-3H3/b8-6+ |
| Smiles | CC(C)(/C=C/C1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)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