Dihydroisoalantolactone
PubChem CID: 6451323
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| Compound Synonyms | Dihydroisoalantolactone, 1856-58-2, 11,13-Dihydroisoalantolactone, (3S,3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one, Decahydro-3,8a-dimethyl-5-methylenenaphtho(2,3-b)furan-2(3H)-one (3S-(3alpha,3abeta,4abeta,8aalpha,9abeta))-, Naphtho(2,3-b)furan-2(3H)-one, decahydro-3,8a-dimethyl-5-methylene-, (3S-(3alpha,3abeta,4abeta,8aalpha,9abeta))-, (3S,3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one, (3S,3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo(f)(1)benzofuran-2-one, CHEMBL486423, DTXSID60939983, CHEBI:191724, AKOS040751577, 3,8a-Dimethyl-5-methylidenedecahydronaphtho[2,3-b]furan-2(3H)-one, (3S,3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[][1]benzouran-2-one |
|---|---|
| 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 | CC1CC2CC3CCCC(C)C3CC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | C=CCCC[C@][C@H]6C[C@H][C@@H]C6)OC=O)[C@H]5C))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CC3OC(O)CC3CC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CC3OC(=O)CC3CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYJRTJYCOMIDIC-GGAZOKNXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -4.242 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.8 |
| Synonyms | 11,13-dihydroisoalantolactone, dihydroisoalantolactone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)OC |
| Compound Name | Dihydroisoalantolactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4979017999999997 |
| Inchi | InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3/t10-,11+,12-,13+,15+/m0/s1 |
| Smiles | C[C@H]1[C@H]2C[C@H]3C(=C)CCC[C@@]3(C[C@H]2OC1=O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Carpesium Longifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Inula Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Inula Royleana (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all