Beta-Santaldiol
PubChem CID: 15276127
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| Compound Synonyms | beta-santaldiol, 2-(3-((1R,2S,4S)-2-methyl-3-methylidene-2-bicyclo(2.2.1)heptanyl)propylidene)propane-1,3-diol, 2-(3-((1S,3S,4R)-3-methyl-2-methylidene-3-bicyclo(2.2.1)heptanyl)propylidene)propane-1,3-diol, 2-[3-[(1R,2S,4S)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol, 2-[3-[(1S,3S,4R)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol, CHEMBL455859, Q67879734, 173615-77-5 |
|---|---|
| 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 | CC1CC2CCC1C2 |
| Np Classifier Class | Camphane monoterpenoids |
| Deep Smiles | OCC=CCC[C@@]C)[C@@H]CC[C@H]C6=C))C5)))))))))CO |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCC1C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[3-[(1R,2S,4S)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C=C1CC2CCC1C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GDUPVLWBFYDTHE-RRFJBIMHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.153 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.434 |
| Synonyms | β-santaldiol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CO |
| Compound Name | Beta-Santaldiol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3001009999999993 |
| Inchi | InChI=1S/C15H24O2/c1-11-13-5-6-14(8-13)15(11,2)7-3-4-12(9-16)10-17/h4,13-14,16-17H,1,3,5-10H2,2H3/t13-,14+,15+/m0/s1 |
| Smiles | C[C@@]1([C@@H]2CC[C@@H](C2)C1=C)CCC=C(CO)CO |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all