(2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol
PubChem CID: 5281532
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| Compound Synonyms | (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol, (Z)-.beta.-Santalol, Santalol, E-cis,epi-.beta.-, SCHEMBL10980549, CHEBI:195979, OJYKYCDSGQGTRJ-WZUFQYTHSA-N, AKOS024264301, C09720, (2Z)-2-Methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-2-penten-1-ol #, (2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-ol, (Z)-2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-en-1-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC1C2 |
| Np Classifier Class | Camphane monoterpenoids |
| Deep Smiles | OC/C=CCCCC)CCCCC6=C))C5)))))))))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring ingredient. Constituent of Santalum album (sandalwood). |
| Scaffold Graph Node Level | CC1CC2CCC1C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-en-1-ol |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CC2CCC1C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJYKYCDSGQGTRJ-WZUFQYTHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.065 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.219 |
| Synonyms | epi-b-Santalol, (2R,6S,7S,10Z)-b-Santala-3(15),10-dien-12-ol, (2R,6S,7S,10Z)-Β-santala-3(15),10-dien-12-ol, Santalol, b-Santalol, Β-santalol, Epi-b-santalol, Epi-β-santalol, cis-epi-p-santalol, epi-beta-santalol, epi-cis-beta-santalol |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C, C=C(C)C, CO |
| Compound Name | (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.054407199999999 |
| Inchi | InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5- |
| Smiles | C/C(=C/CCC1(C2CCC(C2)C1=C)C)/CO |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dysphania Ambrosioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712118 - 2. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all