2alpha-Hydroxyalantolactone
PubChem CID: 125733
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| Compound Synonyms | 2-Hydroxyalantolactone, 2alpha-Hydroxyalantolactone, 68776-45-4, (3aR,5S,7S,8aR,9aR)-7-hydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one, 2Alpha-Hydroxyantolactone, CHEMBL486020, MEGxp0_001639, ACon1_001960, DTXSID50988485, CHEBI:190859, AKOS040734515, NCGC00179964-01, NCGC00179964-02, (3aR,5S,7S,8aR,9aR)-7-hydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[][1]benzouran-2-one, (3aR-(3aalpha,5beta,7alpha,8abeta,9aalpha))-3a,5,6,7,8,8a,9,9a-Octahydro-7-hydroxy-5,8a-dimethyl-3-methylenenaphtho(2,3-b)furan-2(3H)-one, 7-Hydroxy-5,8a-dimethyl-3-methylidene-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one, Naphtho(2,3-b)furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-7-hydroxy-5,8a-dimethyl-3-methylene-, (3aR-(3aalpha,5beta,7alpha,8abeta,9aalpha))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC3CC2C1C |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O[C@H]C[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)OC2CC3CCCCC3CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3aR,5S,7S,8aR,9aR)-7-hydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O3 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC3CCCCC3=CC12 |
| Inchi Key | FZSKLHDEGWSLTB-ATYMOLOSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2 alpha-hydroxyalantolactone, 2-alpha-hydroxyalantolactone, 2α-hydroxyalantolactone |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(C)=CC, CO |
| Compound Name | 2alpha-Hydroxyalantolactone |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h5,8,10-11,13,16H,2,4,6-7H2,1,3H3/t8-,10-,11+,13+,15+/m0/s1 |
| Smiles | C[C@H]1C[C@@H](C[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C)O |
| 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://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Pulicaria Undulata (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138