NAV

S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGENTHIODIPHOSPHATE

Identification

Generic Name
S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGENTHIODIPHOSPHATE
DrugBank Accession Number
DB04702
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 330.275
Monoisotopic: 330.045582086
Chemical Formula
C10H20O6P2S
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPrenyltransferaseNot AvailableStreptomyces sp. (strain CL190)
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Monoterpenoids
Direct Parent
Acyclic monoterpenoids
Alternative Parents
Organic phosphoric acids and derivatives / Sulfenyl compounds / Organothiophosphorus compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Acyclic monoterpenoid / Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organic phosphoric acid derivative / Organosulfur compound / Organothiophosphorus compound / Sulfenyl compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
AKIXWSDUEPPMKM-JXMROGBWSA-N
InChI
InChI=1S/C10H20O6P2S/c1-9(2)5-4-6-10(3)7-8-19-18(14,15)16-17(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+
IUPAC Name
[({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]sulfanyl}(hydroxy)phosphoryl)oxy]phosphonic acid
SMILES
[H]\C(CSP(O)(=O)OP(O)(O)=O)=C(\C)CCC=C(C)C

References

General References
Not Available
PubChem Compound
5288476
PubChem Substance
46507778
ChemSpider
4450653
ChEMBL
CHEMBL1233134
PDBe Ligand
GST
PDB Entries
1zb6 / 1zdw / 3sdu / 3v1v / 3vc1 / 4lls / 4od5 / 5kcq / 5kcy / 5kd0 …
show 10 more

Clinical Trials

Clinical Trials
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 Solubility1.4 mg/mLALOGPS
logP1.59ALOGPS
logP2.45Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)2.03Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area104.06 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity79.43 m3·mol-1Chemaxon
Polarizability31.15 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6707
Blood Brain Barrier+0.7849
Caco-2 permeable-0.5989
P-glycoprotein substrateSubstrate0.5222
P-glycoprotein inhibitor INon-inhibitor0.7409
P-glycoprotein inhibitor IINon-inhibitor0.7184
Renal organic cation transporterNon-inhibitor0.9272
CYP450 2C9 substrateNon-substrate0.7724
CYP450 2D6 substrateNon-substrate0.8188
CYP450 3A4 substrateNon-substrate0.5454
CYP450 1A2 substrateNon-inhibitor0.7732
CYP450 2C9 inhibitorNon-inhibitor0.7454
CYP450 2D6 inhibitorNon-inhibitor0.8731
CYP450 2C19 inhibitorNon-inhibitor0.7273
CYP450 3A4 inhibitorNon-inhibitor0.8392
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8597
Ames testNon AMES toxic0.7158
CarcinogenicityNon-carcinogens0.5926
BiodegradationReady biodegradable0.7134
Rat acute toxicity2.7904 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7679
hERG inhibition (predictor II)Non-inhibitor0.84
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-MSsplash10-014j-9531000000-95e4fe2e3e264490b516
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0129000000-2bf800f4bffedd7bbfae
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-d6c67177682137a543a5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-2930000000-07302bf16e432b2c8069
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9507000000-6aa0af61bee2c3588b34
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-066u-9600000000-dee9d5fe849eab4135a7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-f06c76fd42524853c864
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]-153.94853
predicted
DeepCCS 1.0 (2019)
[M+H]+156.30653
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.81831
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Prenyltransferase
Kind
Protein
Organism
Streptomyces sp. (strain CL190)
Pharmacological action
Unknown
General Function
Transferase activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q4R2T2
Uniprot Name
Prenyltransferase
Molecular Weight
33743.98 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52