Alloalantolactone
PubChem CID: 474518
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| Compound Synonyms | Alloalantolactone, 64340-41-6, (3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one, (3aR,8aR,9aR)-5,8a-Dimethyl-3-methylene-3a,4,6,7,8,8a,9,9a-octahydro-3H-naphtho(2,3-b)furan-2-one, Naphtho[2,3-b]furan-2(3H)-one,3a,4,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR,8aR,9aR)-, (3aR,8aR,9aR)-5,8a-Dimethyl-3-methylene-3a,4,6,7,8,8a,9,9a-octahydro-3H-naphtho[2,3-b]furan-2-one, (3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo(f)(1)benzofuran-2-one, CHEMBL2332655, DTXSID30982885, CHEBI:192145, AKOS040734598, FS-7439, 5,8a-Dimethyl-3-methylidene-3a,4,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one, (3aR,8aR,9aR)-5,8a-dimethyl-3-methylene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]benzofuran-2-one, (3AR,8AR,9AR)-5,8A-DIMETHYL-3-METHYLIDENE-3AH,4H,6H,7H,8H,9H,9AH-NAPHTHO[2,3-B]FURAN-2-ONE, (3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-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 | CC1CC2CC3CCCCC3CC2C1C |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=CC[C@H][C@@H]C[C@]6CCC%10)))C)))OC=O)C5=C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CC3CCCCC3CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC3CCCC=C3CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTDVFDVEFZSECW-UXIGCNINSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.145 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.246 |
| Synonyms | alloalantolactone |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(C)=C(C)C |
| Compound Name | Alloalantolactone |
| Prediction Hob Swissadme | 0.0 |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1956025999999995 |
| Inchi | InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11,13H,2,4-8H2,1,3H3/t11-,13-,15-/m1/s1 |
| Smiles | CC1=C2C[C@H]3[C@@H](C[C@]2(CCC1)C)OC(=O)C3=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 Inula Helenium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10364842 - 2. Outgoing r'ship
FOUND_INto/from Inula Obtusifolia (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Inula Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all