Homalomenol A
PubChem CID: 91884956
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| Compound Synonyms | Homalomenol A, 145400-03-9, Homalomel A, (1R,3aR,4R,7S,7aR)-3a,7-dimethyl-1-(2-methylprop-1-en-1-yl)-octahydro-1H-indene-4,7-diol, (3R,3aR,4S,7R,7aR)-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-indene-4,7-diol, (+)-homalomenol A, CHEBI:132900, DTXSID701123658, AKOS032962268, FS-10386, CS-0024509, (1R,3aR,4R,7S,7aR)-3a,7-dimethyl-1-(2-methylprop-1-en-1-yl)octahydro-1H-indene-4,7-diol, 1H-Indene-4,7-diol, octahydro-3a,7-dimethyl-1-(2-methyl-1-propenyl)-, [1R-(1,3a,4,7,7a)]-, (1R,3aR,4R,7S,7aR)-Octahydro-3a,7-dimethyl-1-(2-methyl-1-propen-1-yl)-1H-indene-4,7-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Oppositane sesquiterpenoids |
| Deep Smiles | CC=C[C@H]CC[C@@][C@@H]5[C@@]C)O)CC[C@H]6O))))))C))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,3aR,4S,7R,7aR)-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-indene-4,7-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1CCC2CCCC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FKMCEEHVCIIPLE-ZSAUSMIDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.025 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.737 |
| Synonyms | homalomenol a |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CO |
| Compound Name | Homalomenol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| 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 | -3.1419002000000003 |
| Inchi | InChI=1S/C15H26O2/c1-10(2)9-11-5-7-14(3)12(16)6-8-15(4,17)13(11)14/h9,11-13,16-17H,5-8H2,1-4H3/t11-,12-,13-,14+,15+/m1/s1 |
| Smiles | CC(=C[C@H]1CC[C@@]2([C@@H]1[C@@](CC[C@H]2O)(C)O)C)C |
| Nring | 2.0 |
| 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 Cheilanthes Farinosa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chimonanthus Praecox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Homalomena Aromatica (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Homalomena Occulta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all