Wampetin
PubChem CID: 5375648
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| Compound Synonyms | Wampetin, SCHEMBL19345987, CHEBI:175695, XVVBVBKVMMNZHB-XGICHPGQSA-N, NS00097156, 9-[(Z)-3-methyl-4-(4-methyl-5-oxo-2H-uran-2-yl)but-2-enoxy]uro[3,2-g]chromen-7-one, 3-methyl-5-[(2Z)-2-methyl-4-({2-oxo-2H-furo[3,2-g]chromen-9-yl}oxy)but-2-en-1-yl]-2,5-dihydrofuran-2-one, 9-([(2Z)-3-Methyl-4-(4-methyl-5-oxo-2,5-dihydro-2-furanyl)-2-butenyl]oxy)-7H-furo[3,2-g]chromen-7-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCCCCC2C3CCCC3CC3CCC(C)CC32)C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | C/C=C/COccoccc5ccc9oc=O)cc6))))))))))))))))/CCC=CC=O)O5))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC(CCCCOC2C3OCCC3CC3CCC(O)OC32)O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-[(Z)-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanocoumarins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H18O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC(CC=CCOc2c3occc3cc3ccc(=O)oc23)O1 |
| Inchi Key | XVVBVBKVMMNZHB-XGICHPGQSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | wampetin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C, CC1=CCOC1=O, c=O, cOC, coc |
| Compound Name | Wampetin |
| Kingdom | Organic compounds |
| Exact Mass | 366.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H18O6/c1-12(9-16-10-13(2)21(23)26-16)5-7-25-20-18-15(6-8-24-18)11-14-3-4-17(22)27-19(14)20/h3-6,8,10-11,16H,7,9H2,1-2H3/b12-5- |
| Smiles | CC1=CC(OC1=O)C/C(=C\COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)/C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Psoralens |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
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