NAV

Bombykol

Identification

Generic Name
Bombykol
DrugBank Accession Number
DB02982
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 238.4088
Monoisotopic: 238.229665582
Chemical Formula
C16H30O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Alcohol / Aliphatic acyclic compound / Hydrocarbon derivative / Long chain fatty alcohol / Organic oxygen compound / Organooxygen compound / Primary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
long-chain primary fatty alcohol (CHEBI:41200) / Fatty alcohols (LMFA05000007)
Affected organisms
Not Available

Chemical Identifiers

UNII
LZT8R8TVZ7
CAS number
Not Available
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

References

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

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

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-MSsplash10-0a6r-8920000000-b04efd38b85ed72bfbb6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0081-9730000000-622ca4078a06d97c7930
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-df4a9346c20e54afd0c2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0290000000-5891e4ffcf5c4fef26be
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05o1-9300000000-eefafcb09b7d1db42f7f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00sl-1910000000-1cd46ec69f7b62dfac0a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000x-9100000000-a0c6377dc8fc59f1dc45
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-190.9161118
predicted
DarkChem Lite v0.1.0
[M-H]-171.07085
predicted
DeepCCS 1.0 (2019)
[M+H]+192.0641118
predicted
DarkChem Lite v0.1.0
[M+H]+173.467
predicted
DeepCCS 1.0 (2019)
[M+Na]+191.9631118
predicted
DarkChem Lite v0.1.0
[M+Na]+179.51701
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52