Methyl oleanonate

Details

• Internal ID: 1de0bfaa-36d4-490c-b5a5-b74aa368ea82
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-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-carboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C(=O)OC)C
• SMILES (Isomeric): C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)(C)C
• InChI: InChI=1S/C31H48O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-23H,10-19H2,1-8H3/t21-,22-,23+,28-,29+,30+,31-/m0/s1
• InChI Key: PPMUFCXCVKVCSV-VNNAKPRGSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₈O₃
• Molecular Weight: 468.70 g/mol
• Exact Mass: 468.36034539 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 7.50

Synonyms

• 1721-58-0
• CHEMBL1631518
• 3-Oxoolean-12-en-28-oic acid methyl ester
• 3-Oxo-olean-12-en-28-oic acid methyl ester
• SCHEMBL16152971
• DTXSID201316509
• HY-N7624
• BDBM50456758
• AKOS040763800
• MS-28660
• CS-0134812
• 3-Oxo-18beta-olean-12-en-28-oic acid methyl ester

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.54%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.36%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.76%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.65%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.11%	83.82%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.89%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.29%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.66%	82.69%
CHEMBL2581	P07339	Cathepsin D	85.34%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.19%	99.23%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.05%	95.17%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.57%	93.03%
CHEMBL340	P08684	Cytochrome P450 3A4	83.88%	91.19%
CHEMBL4302	P08183	P-glycoprotein 1	82.10%	92.98%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.07%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.85%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.40%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.39%	91.07%

Plants that contains it

• Baccharis sarothroides
• Capparis flavicans
• Cymbopogon jwarancusa subsp. olivieri
• Ipomoea hederacea
• Isodon flexicaulis
• Malus sieboldii
• Micranthes stellaris
• Oxytropis pseudoglandulosa
• Pedicularis plicata
• Sonchus gummifer
• Stephania longa
• Vaccaria hispanica
• Xyris capensis var. capensis

Cross-Links

• PubChem: 10695622
• NPASS: NPC267517
• ChEMBL: CHEMBL1631518