alpha-Cyclocostunolide
PubChem CID: 442191
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| Compound Synonyms | alpha-Cyclocostunolide, Cyclocostunolide, 2221-81-0, (3aS,5aR,9aR,9bS)-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one, Naphtho(1,2-b)furan-2(3H)-one, 3a,4,5,5a,6,7,9a,9b-octahydro-5a,9-dimethyl-3-methylene-, (3aS-(3aalpha,5abeta,9aalpha,9bbeta))-, C09383, CHEMBL4795353, SCHEMBL22235454, CHEBI:10226, DTXSID10176760, (3aS,5aR,9aR,9bS)-5a,9-dimethyl-3-methylene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g]benzofuran-2-one, Q27108607, Naphtho[1,2-b]furan-2(3H)-one, 3a,4,5,5a,6,7,9a,9b-octahydro-5a,9-dimethyl-3-methylene-, (3aS,5aR,9aR,9bS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCCC3CCC2C1C |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=CCC[C@][C@H]6[C@H]OC=O)C=C)[C@@H]5CC9))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C3CCCCC3CCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,5aR,9aR,9bS)-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC1CCC=CC12 |
| Inchi Key | UHODXTMZSDNATP-SFDCQRBFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | alpha cyclocostunolide, alpha-cyclocostunolide, cyclocostunolide,alpha-, α-cyclocostunolides |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC=C(C)C |
| Compound Name | alpha-Cyclocostunolide |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12+,13-,15+/m0/s1 |
| Smiles | CC1=CCC[C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
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