3-Oxo-olean-12-en-28-oic acid

Details

• Internal ID: 97be19a1-a595-45ee-928f-029aa8c4da81
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C(=O)O)C
• InChI: InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)
• InChI Key: FMIMFCRXYXVFTA-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: 7.20

Synonyms

• BCP15429
• FT-0775483
• Olean-12-en-28-oicacid, 3-oxo-;3-Oxooleanolic acid;3-Ketooleanolic 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
CHEMBL4081	P13726	Coagulation factor III	0.221 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.00%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.04%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.41%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.14%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.08%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.88%	96.09%
CHEMBL2581	P07339	Cathepsin D	83.41%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.35%	95.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.40%	93.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.02%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.49%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.15%	82.69%

Plants that contains it

• Amphipterygium adstringens
• Brucea javanica
• Cedrela odorata
• Cephalaria procera
• Curio talinoides
• Cyclolepis genistoides
• Ekebergia pterophylla
• Ficus microcarpa
• Hedyotis lawsoniae
• Heptapleurum venulosum
• Hertia pallens
• Hibiscus taiwanensis
• Lantana camara
• Liquidambar formosana
• Ludwigia octovalvis
• Mulguraea tridens
• Patrinia rupestris
• Pistacia terebinthus
• Rubia yunnanensis
• Scrophularia ningpoensis
• Viburnum erubescens

Cross-Links

• PubChem: 12313702
• LOTUS: LTS0079324
• wikiData: Q104997867