Dehydroindicolactone
PubChem CID: 6439823
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| Compound Synonyms | Clausenacoumarine, Dehydroindicolactone, 87838-97-9, Wampetin, 9-[(E)-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one, Indicolactone, 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((4-(2,5-dihydro-4-methyl-5-oxo-2-furanyl)-3-methyl-2-butenyl)oxy)-, (+)-, 9-((E)-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy)furo(3,2-g)chromen-7-one, MEGxp0_001207, SCHEMBL19346055, AKOS040734167, (E)-9-((3-Methyl-4-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)but-2-en-1-yl)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=CCOccoccc5ccc9oc=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 | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-[(E)-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H18O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC(CC=CCOc2c3occc3cc3ccc(=O)oc23)O1 |
| Inchi Key | XVVBVBKVMMNZHB-LFYBBSHMSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | clausenacoumarine, dehydroindicolactone, indicolactone |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC1=CCOC1=O, c=O, cOC, coc |
| Compound Name | Dehydroindicolactone |
| 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 |
| 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 |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Anisata (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Clausena Kanpurensis (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Reference:ISBN:9788185042114