3-[(2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,12R,13R,15R,16R)-15-[(2R,4R)-4-acetyloxy-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid

Details

• Internal ID: bcbd0d5c-fd96-41a0-8511-8f36a01780d7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 3-[(2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,12R,13R,15R,16R)-15-[(2R,4R)-4-acetyloxy-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid
• SMILES (Canonical): CC(CC(C1C(O1)(C)C)OC(=O)C)C2C(=O)C(C3(C2(CCC45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)OC(=O)CC(=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@]45C3=CC[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)OC(=O)CC(=O)O)C)C)O
• InChI: InChI=1S/C40H58O13/c1-19(15-22(50-20(2)41)33-36(5,6)53-33)28-30(47)32(48)38(8)24-10-9-23-35(3,4)25(11-12-39(23)18-40(24,39)14-13-37(28,38)7)51-34-31(29(46)21(42)17-49-34)52-27(45)16-26(43)44/h10,19,21-23,25,28-29,31-34,42,46,48H,9,11-18H2,1-8H3,(H,43,44)/t19-,21-,22-,23+,25+,28+,29+,31-,32+,33+,34+,37-,38-,39-,40+/m1/s1
• InChI Key: ULGHYIMFMJRKCP-JLJICCHASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₈O₁₃
• Molecular Weight: 746.90 g/mol
• Exact Mass: 746.38774190 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: 3.70

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
CHEMBL2581	P07339	Cathepsin D	98.03%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.97%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.51%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.76%	90.17%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.73%	92.88%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.75%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.06%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.14%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.90%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	88.86%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.40%	97.21%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.13%	91.07%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.36%	97.28%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.27%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.04%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.94%	89.00%
CHEMBL5028	O14672	ADAM10	84.59%	97.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.31%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.98%	96.95%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.94%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.83%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.71%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.60%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.53%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.74%	91.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.34%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	80.31%	92.50%

Plants that contains it

• Actaea simplex

Cross-Links

• PubChem: 162962838
• LOTUS: LTS0127395
• wikiData: Q105275103