Hydroxyisonobilin
PubChem CID: 6438562
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| Compound Synonyms | Hydroxyisonobilin, 63549-62-2, [(10E)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, 2,3,3a,4,5,6,7,8,9,11a-decahydro-7,9-dihydroxy-10-methyl-3,6-bis(methylene)-2-oxocyclodeca(b)furan-4-yl ester, ((10E)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca(b)furan-4-yl) (E)-2-methylbut-2-enoate, 7,9-Dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-2H,3H,3ah,4H,5H,6H,7H,8H,9H,11ah-cyclodeca(b)furan-4-yl (2Z)-2-methylbut-2-enoic acid, 7,9-Dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-2H,3H,3ah,4H,5H,6H,7H,8H,9H,11ah-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoic acid, CHEMBL506067, CHEBI:175649, [(10E)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]uran-4-yl] (E)-2-methylbut-2-enoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCCC2CC(C)C(C)C2CC1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C/C=O)OCCC=C)CO)CC/C=C/CC%10C=C)C=O)O5))))))/C))O)))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCCC2OC(O)C(C)C2CC1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(10E)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O6 |
| Scaffold Graph Node Bond Level | C=C1CCCC=CC2OC(=O)C(=C)C2CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SDFKKMBWIQKUOQ-ANGAUAEMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -2.717 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.108 |
| Synonyms | hydroxyisonobilin |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C/C=C(C)C(=O)OC, C=C(C)C, C=C1CCOC1=O, CO |
| Compound Name | Hydroxyisonobilin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8088164000000004 |
| Inchi | InChI=1S/C20H26O6/c1-6-10(2)19(23)25-16-7-11(3)14(21)9-15(22)12(4)8-17-18(16)13(5)20(24)26-17/h6,8,14-18,21-22H,3,5,7,9H2,1-2,4H3/b10-6+,12-8+ |
| Smiles | C/C=C(\C)/C(=O)OC1CC(=C)C(CC(/C(=C/C2C1C(=C)C(=O)O2)/C)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084