Methyl3Beta-Hydroxyolean-12-En-27-Oate

Details

• Internal ID: 8d0fb9d1-0a9d-4310-b104-37e4ad249a1b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl (4aR,6aR,6aR,6bR,10S,12aR,14bR)-10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C(=O)OC)C)C
• SMILES (Isomeric): C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C(=O)OC
• InChI: InChI=1S/C31H50O3/c1-26(2)15-16-28(5)17-18-31(25(33)34-8)20(21(28)19-26)9-10-23-29(6)13-12-24(32)27(3,4)22(29)11-14-30(23,31)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22?,23+,24-,28+,29-,30+,31+/m0/s1
• InChI Key: HEDYWHFMTAMIIX-IPZPPPCKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₃
• Molecular Weight: 470.70 g/mol
• Exact Mass: 470.37599545 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 8.00

Synonyms

• CHEMBL207494
• D0E1UG
• BDBM50185130

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
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	16000 nM	IC50	PMID: 7853007

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.63%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.06%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	93.36%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.80%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.57%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.21%	94.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.91%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.92%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.61%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.47%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.07%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.74%	95.56%
CHEMBL5028	O14672	ADAM10	81.48%	97.50%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.05%	85.30%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.80%	93.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.46%	92.62%

Plants that contains it

• Astilbe grandis
• Astilbe rubra

Cross-Links

• PubChem: 44411982
• NPASS: NPC470588
• ChEMBL: CHEMBL207494
• LOTUS: LTS0084239
• wikiData: Q105026778