SANTALOL (ALPHA AND BETA )
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | SANTALOL (ALPHA AND BETA ) |
| FEMA Number | 3006 |
| CAS Reg.No.(or other ID) | 37172-32-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6450269 |
| IUPAC Name | (E)-2-methyl-5-[(1R,3R,4S)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol |
| 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+/t13-,14+,15+/m1/s1 |
| InChI Key | OJYKYCDSGQGTRJ-BFONTGBQSA-N |
| Canonical SMILES | CC(=CCCC1(C2CCC(C2)C1=C)C)CO |
| Molecular Formula | C15H24O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 220.356 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 315.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I A A A A A A A A A A A A A A A A A A A A Y M A A A A w A A A A A A A A A A A A A A A A G g A A C A A A D w C g g A I C A A A A A g C A A i B C A A A A A A A g A A A A C A A A A A g A F A I A A Q A A U A A A g A A I E A M A g M A P g A A A A A A A A A A A A A Q A A C A A A Q A A C A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 220.183 |
| Exact Mass | 220.183 |
| XLogP3 | None |
| XLogP3-AA | 4.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 3 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9839 |
| Human Intestinal Absorption | HIA+ | 0.9747 |
| Caco-2 Permeability | Caco2+ | 0.7147 |
| P-glycoprotein Substrate | Non-substrate | 0.5210 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7805 |
| Non-inhibitor | 0.7913 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6852 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8657 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8410 |
| CYP450 2D6 Substrate | Non-substrate | 0.8552 |
| CYP450 3A4 Substrate | Substrate | 0.5379 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8117 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8218 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9108 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8064 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7915 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7333 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8042 |
| Non-inhibitor | 0.8260 | |
| AMES Toxicity | Non AMES toxic | 0.7516 |
| Carcinogens | Non-carcinogens | 0.8106 |
| Fish Toxicity | High FHMT | 0.9661 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9268 |
| Honey Bee Toxicity | High HBT | 0.8169 |
| Biodegradation | Ready biodegradable | 0.5428 |
| Acute Oral Toxicity | III | 0.8683 |
| Carcinogenicity (Three-class) | Non-required | 0.6167 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7825 | LogS |
| Caco-2 Permeability | 1.4404 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8075 | LD50, mol/kg |
| Fish Toxicity | 0.3606 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7632 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Sesquiterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sesquiterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Sesquiterpenoid - Fatty alcohol - Fatty acyl - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
From ClassyFire