Ursolic acid

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

Identification

Name
Ursolic acid
Accession Number
DB15588
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • Malol
  • Prunol
  • Urson
Categories
UNII
P3M2575F3F
CAS number
77-52-1
Weight
Average: 456.711
Monoisotopic: 456.360345406
Chemical Formula
C30H48O3
InChI Key
WCGUUGGRBIKTOS-GPOJBZKASA-N
InChI
InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
IUPAC Name
(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
SMILES
[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

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
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

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0002395
KEGG Compound
C08988
ChemSpider
58472
BindingDB
50148911
RxNav
1426931
ChEBI
9908
ChEMBL
CHEMBL169
ZINC
ZINC000003978827
PDBe Ligand
6Q5
Wikipedia
Ursolic_acid
PDB Entries
5k3m / 5x8s

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
0Not Yet RecruitingBasic ScienceBioavailability of Phytonutrients1
0Not Yet RecruitingBasic ScienceProstate Cancer1
1Not Yet RecruitingTreatmentPrimary Sclerosing Cholangitis (PSC)1
2CompletedTreatmentMetabolic Syndromes1

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 Solubility0.00059 mg/mLALOGPS
logP6.35ALOGPS
logP6.58ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)4.74ChemAxon
pKa (Strongest Basic)-0.84ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity133.7 m3·mol-1ChemAxon
Polarizability54.51 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-0ue9-2941000000-2ca89e826b7fdd2c8c1c
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-MSGC-MSsplash10-0ue9-2941000000-2ca89e826b7fdd2c8c1c
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
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 30V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 20V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 50V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 10V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 40V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0a4i-0000900000-315a19254ceeb5598e13
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0a4i-0000900000-2eff827266b9664aa7cf
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0a4i-0000900000-ff12fe00efc56275c007
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-014l-0001223390-7f53534d3578e8cfc4b4
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-0a4i-0000900000-3ad5cc2bdb4d3808c5b8
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-0a4i-0000900000-63b4335e8110c54aba6e
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-0a4i-0000900000-b6287e2cceb1071deab7
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-0a4i-0000900000-27e80ae2f29ac7c2825c
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-0a4i-0000900000-433a030e07383bf9ecbf
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-01t9-0029800000-86a594c11680cf4a317f
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0udi-0001211390-507a9b205eaa7310f0ec
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-004i-0037900000-08b9c68893f80ab994c8
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0w9u-0001223691-a434f7aa9337860104e7
MS/MS Spectrum - , positiveLC-MS/MSsplash10-052o-0960400000-41b5382473b677051164
MS/MS Spectrum - , positiveLC-MS/MSsplash10-03di-1951600000-bca0f48cca868f7d87b8

Taxonomy

Classification
Not classified

Drug created on December 10, 2019 12:04 / Updated on June 12, 2020 10:53

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