[(1R,3R)-3-[(1S,3R,6S,8R,10S,11R,12S,13R,15R,16R)-10,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1-[(2S)-3,3-dimethyloxiran-2-yl]butyl] acetate

Details

• Internal ID: 72e7cc4f-5e19-4ed8-bd72-5fb1cf0f516b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [(1R,3R)-3-[(1S,3R,6S,8R,10S,11R,12S,13R,15R,16R)-10,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1-[(2S)-3,3-dimethyloxiran-2-yl]butyl] acetate
• SMILES (Canonical): CC(CC(C1C(O1)(C)C)OC(=O)C)C2C(=O)C(C3(C2(CCC45C3C(CC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)O)C)C)O
• SMILES (Isomeric): C[C@H](C[C@H]([C@H]1C(O1)(C)C)OC(=O)C)[C@H]2C(=O)[C@@H]([C@@]3([C@@]2(CC[C@]45[C@H]3[C@H](C[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)C)O
• InChI: InChI=1S/C37H58O11/c1-17(13-21(46-18(2)38)30-33(5,6)48-30)24-26(42)29(44)35(8)28-19(39)14-22-32(3,4)23(47-31-27(43)25(41)20(40)15-45-31)9-10-36(22)16-37(28,36)12-11-34(24,35)7/h17,19-25,27-31,39-41,43-44H,9-16H2,1-8H3/t17-,19+,20-,21-,22+,23+,24+,25+,27-,28+,29+,30+,31+,34-,35-,36-,37+/m1/s1
• InChI Key: RXFQHRCATQKWNA-RRAUUUAWSA-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): 176.00 Ų
• XlogP: 2.80

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	98.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.95%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.29%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.14%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.65%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.91%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.86%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.60%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.47%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.39%	97.28%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.70%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	86.55%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	86.06%	94.75%
CHEMBL3837	P07711	Cathepsin L	85.60%	96.61%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.38%	89.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.17%	95.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.93%	94.45%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.84%	92.88%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.30%	93.00%
CHEMBL240	Q12809	HERG	82.01%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.61%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.46%	93.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.31%	89.34%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.98%	92.78%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.97%	95.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.94%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.79%	82.69%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	80.68%	95.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.54%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.53%	94.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.36%	92.62%

Plants that contains it

• Actaea simplex

Cross-Links

• PubChem: 163010237
• LOTUS: LTS0091861
• wikiData: Q105246989