Inuchinenolide B
PubChem CID: 57399053
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| Compound Synonyms | Inuchinenolide B, CHEBI:69348, 79464-34-9, (3aR,4aR,5R,7S,9aR)-5-hydroxy-5,8-dimethyl-3-methylidene-2-oxo-2,3,3a,4,4a,5,6,7,9,9a-decahydroazuleno[6,5-b]furan-7-yl acetate, ((3aR,6S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno(6,5-b)furan-6-yl) acetate, (3aR,4aR,5R,7S,9aR)-5-hydroxy-5,8-dimethyl-3-methylidene-2-oxo-2,3,3a,4,4a,5,6,7,9,9a-decahydroazuleno(6,5-b)furan-7-yl acetate, [(3aR,6S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate, CHEMBL1911142, Q27137689, (3aR,4aR,5R,7S,9aR)-5-Hydroxy-5,8-dimethyl-3-methylene-2-oxo-2,3,3a,4,4a,5,6,7,9,9a-decahydroazuleno[6,5-b]furan-7-yl acetate, (3aR,4aR,5R,7S,9aR)-5-Hydroxy-5,8-dimethyl-3-methylene-2-oxo-2,3,3a,4,4a,5,6,7,9,9a-decahydroazuleno[6,5-b]furan-7-ylacetate |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,6S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PHMCCYUSORUPSX-MNLSVMLLSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.939 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.347 |
| Compound Name | Inuchinenolide B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1114195999999996 |
| Inchi | InChI=1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h11-14,20H,2,5-7H2,1,3-4H3/t11-,12-,13-,14+,17-/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@H]3[C@@H](C1)OC(=O)C3=C)[C@](C[C@@H]2OC(=O)C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all