[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(2S)-3,3-dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl] acetate

Details

• Internal ID: 7cc24e02-d7a6-469c-aa49-d9d3f6b769d3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(2S)-3,3-dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl] acetate
• SMILES (Canonical): CC1CC(OC2(C1C3(CCC45CC46CCC(C(C6CCC5C3(C2O)C)(C)C)OC7C(C(C(CO7)O)O)O)C)O)(C8C(O8)(C)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@](O[C@]2([C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3([C@H]2O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)([C@@H]8C(O8)(C)C)OC(=O)C
• InChI: InChI=1S/C37H58O11/c1-18-15-36(46-19(2)38,29-31(5,6)47-29)48-37(43)26(18)32(7)13-14-35-17-34(35)12-11-23(45-27-25(41)24(40)20(39)16-44-27)30(3,4)21(34)9-10-22(35)33(32,8)28(37)42/h18,20-29,39-43H,9-17H2,1-8H3/t18-,20-,21+,22+,23+,24+,25-,26-,27+,28-,29+,32-,33-,34-,35+,36+,37+/m1/s1
• InChI Key: LIXAOMATUQKTFC-JBMPYFEASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₈O₁₁
• Molecular Weight: 678.80 g/mol
• Exact Mass: 678.39791266 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: 3.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.99%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.56%	97.25%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	93.82%	98.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.92%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	91.76%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.69%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.00%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.94%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.55%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.12%	92.94%
CHEMBL2581	P07339	Cathepsin D	87.33%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.30%	96.38%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.23%	92.86%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.69%	96.61%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.98%	89.34%
CHEMBL5255	O00206	Toll-like receptor 4	84.36%	92.50%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.12%	97.53%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.00%	95.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.65%	97.28%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.60%	95.71%
CHEMBL325	Q13547	Histone deacetylase 1	82.81%	95.92%
CHEMBL226	P30542	Adenosine A1 receptor	82.66%	95.93%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.64%	100.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.32%	87.67%
CHEMBL259	P32245	Melanocortin receptor 4	81.03%	95.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.94%	82.69%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.56%	89.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.31%	82.50%

Plants that contains it

• Actaea racemosa

Cross-Links

• PubChem: 162879786
• LOTUS: LTS0188800
• wikiData: Q105152396