[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

Details

• Internal ID: 21df2b9e-8f95-485d-8404-1b3fec14ec4a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• SMILES (Canonical): CC(CCC1C(O1)(C)C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC(=O)C)C)C
• SMILES (Isomeric): C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)OC(=O)C)C)C
• InChI: InChI=1S/C32H52O3/c1-20(9-12-26-28(5,6)35-26)22-13-15-30(8)24-11-10-23-27(3,4)25(34-21(2)33)14-16-31(23)19-32(24,31)18-17-29(22,30)7/h20,22-26H,9-19H2,1-8H3/t20-,22-,23+,24+,25+,26+,29-,30+,31-,32+/m1/s1
• InChI Key: PLCWLUBXTCUJSK-PLGGWPGBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₃
• Molecular Weight: 484.80 g/mol
• Exact Mass: 484.39164552 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 8.90

Synonyms

There are no found synonyms.

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	97.88%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.55%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.04%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.31%	97.25%
CHEMBL3837	P07711	Cathepsin L	90.97%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	88.85%	91.19%
CHEMBL2581	P07339	Cathepsin D	87.28%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.15%	96.61%
CHEMBL236	P41143	Delta opioid receptor	86.00%	99.35%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.84%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.00%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.88%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.49%	96.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.48%	93.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.34%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.21%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.14%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.86%	93.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.51%	89.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.27%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.12%	97.28%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.02%	96.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.55%	97.14%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.31%	95.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.18%	95.89%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.05%	97.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.92%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.89%	82.50%
CHEMBL233	P35372	Mu opioid receptor	80.63%	97.93%
CHEMBL237	P41145	Kappa opioid receptor	80.58%	98.10%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.01%	94.78%

Plants that contains it

• Juncus effusus

Cross-Links

• PubChem: 162962584
• LOTUS: LTS0064633
• wikiData: Q105210832