Bombykol

Identification

Name
Bombykol
Accession Number
DB02982  (EXPT00738)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 238.4088
Monoisotopic: 238.229665582
Chemical Formula
C16H30O
InChI Key
CIVIWCVVOFNUST-SCFJQAPRSA-N
InChI
InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,17H,2-3,8-16H2,1H3/b5-4-,7-6+
IUPAC Name
(10E,12Z)-hexadeca-10,12-dien-1-ol
SMILES
[H]\C(CCC)=C(/[H])\C(\[H])=C(/[H])CCCCCCCCCO

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C16873
PubChem Compound
445128
PubChem Substance
46505697
ChemSpider
392860
ChEBI
41200
HET
BOM
Wikipedia
Bombykol
PDB Entries
1dqe / 2wc5 / 2wc6

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00021 mg/mLALOGPS
logP6.38ALOGPS
logP5.42ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity79.58 m3·mol-1ChemAxon
Polarizability32.54 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9435
Caco-2 permeable+0.7449
P-glycoprotein substrateNon-substrate0.6496
P-glycoprotein inhibitor INon-inhibitor0.8959
P-glycoprotein inhibitor IINon-inhibitor0.8617
Renal organic cation transporterNon-inhibitor0.8964
CYP450 2C9 substrateNon-substrate0.7738
CYP450 2D6 substrateNon-substrate0.8732
CYP450 3A4 substrateNon-substrate0.7192
CYP450 1A2 substrateNon-inhibitor0.5341
CYP450 2C9 inhibitorNon-inhibitor0.884
CYP450 2D6 inhibitorNon-inhibitor0.9261
CYP450 2C19 inhibitorNon-inhibitor0.9176
CYP450 3A4 inhibitorNon-inhibitor0.9091
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8292
Ames testNon AMES toxic0.9044
CarcinogenicityNon-carcinogens0.5483
BiodegradationReady biodegradable0.823
Rat acute toxicity1.6372 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7781
hERG inhibition (predictor II)Non-inhibitor0.8819
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty alcohols
Direct Parent
Long-chain fatty alcohols
Alternative Parents
Primary alcohols / Hydrocarbon derivatives
Substituents
Long chain fatty alcohol / Organic oxygen compound / Hydrocarbon derivative / Primary alcohol / Organooxygen compound / Alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
long-chain primary fatty alcohol (CHEBI:41200) / Fatty alcohols (LMFA05000007)

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:27