5Alpha-Epoxyalantolactone
PubChem CID: 474521
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| Compound Synonyms | 5Alpha-Epoxyalantolactone, CHEBI:65856, (1aR,2S,5aR,6aR,9aR,9bS)-2,5a-dimethyl-9-methylideneoctahydro-2H-oxireno[4,4a]naphtho[2,3-b]furan-8(9H)-one, (1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-methylidene-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one, (1aR,2S,5aR,6aR,9aR,9bS)-2,5a-dimethyl-9-methylideneoctahydro-2H-oxireno(4,4a)naphtho(2,3-b)furan-8(9H)-one, (1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-methylidene-2,7-dioxatetracyclo(8.4.0.01,3.04,8)tetradecan-6-one, 5.alpha.-Epoxyalantolactone, MEGxp0_001641, CHEMBL2332657, AKOS015969710, Q27134349 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC34CC4C2C1C |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O=CO[C@H][C@@H]C5=C))[C@@H]O[C@]3[C@]C7)C)CCC[C@@H]6C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CC3CCCCC34OC4C21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | Q8BUN5 |
| Iupac Name | (1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-methylidene-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O3 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC3CCCCC34OC4C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIQKVCDNUFDAHB-HKKVUVRFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -3.768 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.608 |
| Synonyms | 5alpha-epoxyalantolactone |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, C[C@]1(C)O[C@H]1C |
| Compound Name | 5Alpha-Epoxyalantolactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1372964 |
| Inchi | InChI=1S/C15H20O3/c1-8-5-4-6-14(3)7-10-11(9(2)13(16)17-10)12-15(8,14)18-12/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11+,12-,14+,15-/m0/s1 |
| Smiles | C[C@H]1CCC[C@]2([C@@]13[C@@H](O3)[C@H]4[C@@H](C2)OC(=O)C4=C)C |
| Nring | 4.0 |
| 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 Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all