2-Oxoalantolactone
PubChem CID: 73356469
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| Compound Synonyms | 2-OXOALANTOLACTONE, CHEMBL2380793, DTXSID201113838, BDBM50433444, (3aR,5S,8aS,9aR)-3,3a,5,6,8,8a,9,9a-Octahydro-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2,7-dione, 68776-46-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3C(CC(C)C3C)CC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O=CC[C@H]C)C=C[C@H][C@@H]C[C@]6C%10)C)))OC=O)C5=C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CC3CC(O)CCC3CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P01103 |
| Iupac Name | (3aR,5S,8aS,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O3 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC3CC(=O)CCC3=CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSTJGYCTYZXZNH-DGFVYPATSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -1.828 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.257 |
| Synonyms | 2-oxo-alantolactone, 2-oxoalantolactone |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(C)=CC, CC(C)=O |
| Compound Name | 2-Oxoalantolactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| 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 |
| Esol | -2.2742971999999995 |
| Inchi | InChI=1S/C15H18O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h5,8,11,13H,2,4,6-7H2,1,3H3/t8-,11+,13+,15+/m0/s1 |
| Smiles | C[C@H]1CC(=O)C[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)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:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Inula Royleana (Plant) Rel Props:Reference:ISBN:9788185042084