3-Oxolup-20(29)-en-28-oic acid

Details

• Internal ID: c1022bc7-b283-4279-b8bf-f1d490569a73
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
• SMILES (Canonical): CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C(=O)O
• SMILES (Isomeric): CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C(=O)O
• InChI: InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)
• InChI Key: SLJTWDNVZKIDAU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₃
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34469533 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 7.90

Synonyms

• DTXSID80963280
• (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
• BCP18477
• NSC152534
• LS-15289
• 3-Oxolup-20(29)-en-28-oic acid pound>>Liquidambaric acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	794.3 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	89.75%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.35%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.77%	96.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.44%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	86.38%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.26%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.83%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.81%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.40%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.96%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.20%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.31%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.29%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.39%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.65%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.35%	93.04%

Plants that contains it

• Betula ermanii
• Betula pendula subsp. mandshurica
• Brucea javanica
• Ceriops tagal
• Chisocheton macrophyllus
• Corymbia citriodora
• Diospyros maritima
• Dorstenia convexa
• Duboisia myoporoides
• Eucalyptus tereticornis
• Euonymus revolutus
• Ficus microcarpa
• Himalaiella deltoidea
• Ixora coccinea
• Maytenus boaria
• Melaleuca leucadendra
• Nothofagus pumilio
• Rhus chinensis
• Stauntonia hexaphylla
• Symphyopappus compressus
• Viscum coloratum

Cross-Links

• PubChem: 289985
• LOTUS: LTS0255379
• wikiData: Q72443329