Hymenolin
PubChem CID: 88590
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| Compound Synonyms | Hymenolin, 20555-05-9, Dihydroparthenin, CHEMBL519097, C09481, DTXSID10942740, 10alphaH-Ambros-2-en-12-oic acid, 1,6beta-dihydroxy-4-oxo-,gamma-lactone, 6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione, Azuleno(4,5-b)furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6a-hydroxy-3,6,9a-trimethyl-, (3R,3aS,6S,6aS,9aS,9bR)-, Azuleno(4,5-b)furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6a-hydroxy-3,6,9a-trimethyl-, (3R-(3alpha,3abeta,6alpha,6abeta,9aalpha,9bbeta))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCC(C)C3C2C1 |
| Np Classifier Class | Pseudoguaiane sesquiterpenoids |
| Deep Smiles | O=CO[C@@H][C@H][C@H]5C))CC[C@@H][C@][C@@]7C)C=O)C=C5))))O))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCC3CCC(O)C3C2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,3aS,6S,6aS,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,9b-hexahydroazuleno[8,7-b]furan-2,9-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O4 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC3C=CC(=O)C3C2O1 |
| Inchi Key | OYBKYXUMZIXQDT-JWXRIFBJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | dihydroparthenin |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, O=C1C=CCC1 |
| Compound Name | Hymenolin |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| 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 |
| Inchi | InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-10,12,18H,4-5H2,1-3H3/t8-,9+,10-,12+,14-,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@H](C(=O)O[C@H]2[C@]3([C@]1(C=CC3=O)O)C)C |
| 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 Parthenium Hysterophorus (Plant) Rel Props:Reference:ISBN:9788172362461