NAV

alpha-Carotene

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
alpha-Carotene
DrugBank Accession Number
DB15909
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 536.888
Monoisotopic: 536.438201803
Chemical Formula
C40H56
Synonyms
  • (6'R)-beta,epsilon-Carotene
  • (all-e)-1,3,3-trimethyl-2-(3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-2-cyclohexen-1-yl)-1,3,5,7,9,11,13,15,17-octadecanonaenyl)cyclohexene
  • 1,3,3-trimethyl-2-((1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-2-cyclohexen-1-yl)-1,3,5,7,9,11,13,15,17-octadecanonaen-1-yl)cyclohexene
External IDs
  • C05433
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Pharmacology

Indication

Not Available

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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
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
45XWE1Z69V
CAS number
7488-99-5
InChI Key
ANVAOWXLWRTKGA-NTXLUARGSA-N
InChI
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1
IUPAC Name
(6R)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene
SMILES
C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

References

General References
Not Available
ChemSpider
4925358
ChEBI
35147
ZINC
ZINC000008219947
Wikipedia
Alpha-Carotene

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000307 mg/mLALOGPS
logP9.79ALOGPS
logP11.17Chemaxon
logS-6.2ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area0 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity191.88 m3·mol-1Chemaxon
Polarizability71.15 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000j-0366930000-822aee0105122fee16f7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01p9-0009080000-151e10a098fe82d8bfb5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000j-0398150000-c295013caf8249cbc7ce
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0494510000-ee954b467fc46a3090b7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-06di-0229020000-3997405d42a1168012ba
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-08g0-0769510000-21071a79e77a49a5471c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-315.9649178
predicted
DarkChem Lite v0.1.0
[M-H]-281.2413
predicted
DeepCCS 1.0 (2019)
[M+H]+282.965
predicted
DeepCCS 1.0 (2019)
[M+Na]+289.29395
predicted
DeepCCS 1.0 (2019)

Drug created at November 20, 2020 18:34 / Updated at November 23, 2020 17:32