1beta-Hydroxyalantolactone
PubChem CID: 71573444
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| Compound Synonyms | 1beta-Hydroxyalantolactone, 68776-47-6, IJ-5, CHEMBL4082171, (3aR,5S,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one, (3aR,5S,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo(f)(1)benzofuran-2-one, GWC62NA7PP, 1I(2)-Hydroxyalantolactone, Hydroxyalantolactone, 1beta-, CHEBI:192839, DTXSID901313851, BDBM50249753, AKOS040760884, DA-69532, MS-23518, HY-124670, CS-0087281, G17842, (3aR,5S,8R,8aR,9aR)-3a,5,6,7,8,8a,9,9a-Octahydro-8-hydroxy-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2(3H)-one, (3aR,5S,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one, (3aR,5S,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[][1]benzouran-2-one, Naphtho[2,3-b]furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-8-hydroxy-5,8a-dimethyl-3-methylene-, (3aR,5S,8R,8aR,9aR)-, Naphtho[2,3-b]furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-8-hydroxy-5,8a-dimethyl-3-methylene-, [3aR-(3aalpha,5beta,8beta,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=CO[C@H][C@@H]C5=C))C=C[C@]C6)C)[C@H]O)CC[C@@H]6C |
| 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 | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P61077 |
| Iupac Name | (3aR,5S,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O3 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC3CCCCC3=CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRNIMDDQCZHAFA-SCFTVSGOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.472 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.172 |
| Synonyms | 1beta-hydroxyalantolactone |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(C)=CC, CO |
| Compound Name | 1beta-Hydroxyalantolactone |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5450964 |
| Inchi | InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3/t8-,10+,12+,13+,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]([C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C)O |
| 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://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all