Oleanolic acid acetate

Details

• Internal ID: 995d8f50-01d4-4c28-ade6-b9c54f70be4b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aS,6bR,10R,12aR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C
• SMILES (Isomeric): CC(=O)O[C@@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)C
• InChI: InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22?,23?,24?,25-,29+,30-,31-,32+/m1/s1
• InChI Key: RIXNFYQZWDGQAE-JMGFFJFSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₀O₄
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.37091007 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 8.10

Synonyms

• Spectrum_000757
• SpecPlus_000149
• Spectrum2_000293
• Spectrum3_001689
• Spectrum4_001423
• Spectrum5_000246
• BSPBio_003218
• KBioGR_001866
• KBioSS_001237
• SPECTRUM102058
• DivK1c_006245
• SPBio_000226
• KBio1_001189
• KBio2_001237
• KBio2_003805
• KBio2_006373
• KBio3_002438
• CCG-39851
• SDCCGMLS-0066392.P001
• NCGC00178202-01
• SR-05000002727
• SR-05000002727-1
• BRD-A41112154-001-02-1

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.21%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.77%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.72%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.25%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.35%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.83%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.40%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	84.72%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.89%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.47%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.19%	96.77%
CHEMBL2581	P07339	Cathepsin D	81.78%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.93%	94.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.43%	100.00%

Plants that contains it

• Apocynum venetum
• Baccharis linearifolia subsp. chilco
• Betula dahurica
• Betula maximowicziana
• Betula pendula subsp. mandshurica
• Cantinoa mutabilis
• Clerodendrum indicum
• Condea albida
• Couepia paraensis
• Cuscuta reflexa
• Lantana camara
• Meliosma simplicifolia
• Mosla chinensis
• Oxyceros horridus
• Pergularia daemia
• Perovskia atriplicifolia
• Pieris japonica
• Rubia cordifolia
• Salvia mellifera
• Swartzia arborescens
• Tripterygium regelii

Cross-Links

• PubChem: 6708573
• LOTUS: LTS0126195
• wikiData: Q104394669