(25R)-5alpha-Spirostan-3beta-yl acetate

Details

• Internal ID: 1c61c3c0-fd0e-4ad7-b280-b3f7dab1a0ed
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC(=O)C)C)C)C)OC1
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)OC(=O)C)C)C)C)OC1
• InChI: InChI=1S/C29H46O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h17-18,20-26H,6-16H2,1-5H3/t17-,18+,20+,21+,22-,23+,24+,25+,26+,27+,28+,29-/m1/s1
• InChI Key: LVRAKYNQYKVPIK-OMRXZHHXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₆O₄
• Molecular Weight: 458.70 g/mol
• Exact Mass: 458.33960994 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 7.10

Synonyms

• 2530-07-6
• (25R)-5alpha-Spirostan-3beta-yl acetate
• [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
• Spirostan-3-yl acetate
• SCHEMBL7996285
• DTXSID60948136
• EINECS 219-777-4
• AKOS027269994
• FS-7285
• (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0,.0,.0,icosan]-16'-yl acetate
• (2AS,2'R,4S,5'R,6aS,6bS,8aS,8bR,9S,11aS,12aS,12bR)-5',6a,8a,9-tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-yl acetate

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	97.68%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.84%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	93.81%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.39%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.61%	89.05%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.52%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.66%	91.11%
CHEMBL233	P35372	Mu opioid receptor	90.02%	97.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.38%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.31%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.11%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.90%	96.38%
CHEMBL204	P00734	Thrombin	88.48%	96.01%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.16%	82.69%
CHEMBL237	P41145	Kappa opioid receptor	86.90%	98.10%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.81%	92.94%
CHEMBL5255	O00206	Toll-like receptor 4	84.98%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.64%	95.89%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.45%	98.99%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.67%	97.50%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	81.51%	97.31%
CHEMBL236	P41143	Delta opioid receptor	81.12%	99.35%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.04%	95.50%
CHEMBL5028	O14672	ADAM10	80.76%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.72%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.55%	89.00%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	80.14%	95.27%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.00%	94.08%

Plants that contains it

• Haplophyllum acutifolium
• Kallstroemia maxima

Cross-Links

• PubChem: 102278
• LOTUS: LTS0201085
• wikiData: Q105277104