3-[(2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid

Details

• Internal ID: ce1a1cfd-fdec-443f-b0a7-5375436cd860
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 3-[(2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid
• SMILES (Canonical): CC1CC(OC2(C1C3(CCC45CC46CCC(C(C6CC=C5C3(C2O)C)(C)C)OC7C(C(C(CO7)O)O)OC(=O)CC(=O)O)C)O)C(C(C)(C)O)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@@H](O[C@@]2([C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC=C5[C@@]3([C@H]2O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)OC(=O)CC(=O)O)C)O)[C@H](C(C)(C)O)OC(=O)C
• InChI: InChI=1S/C40H60O14/c1-19-15-22(31(35(5,6)48)51-20(2)41)54-40(49)30(19)36(7)13-14-39-18-38(39)12-11-25(34(3,4)23(38)9-10-24(39)37(36,8)33(40)47)52-32-29(28(46)21(42)17-50-32)53-27(45)16-26(43)44/h10,19,21-23,25,28-33,42,46-49H,9,11-18H2,1-8H3,(H,43,44)/t19-,21-,22-,23+,25+,28+,29-,30-,31-,32+,33-,36-,37-,38-,39+,40-/m1/s1
• InChI Key: NJFOOYWLOGEMHC-JIFYBWLDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₀O₁₄
• Molecular Weight: 764.90 g/mol
• Exact Mass: 764.39830658 g/mol
• Topological Polar Surface Area (TPSA): 219.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.77%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.46%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.66%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.13%	97.21%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	93.14%	92.88%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.93%	96.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.83%	91.07%
CHEMBL5028	O14672	ADAM10	90.68%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.19%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	89.34%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.70%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.86%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	87.51%	97.79%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.27%	93.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.24%	96.77%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.45%	98.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.06%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	85.89%	90.17%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.69%	97.28%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.23%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.09%	95.71%
CHEMBL299	P17252	Protein kinase C alpha	85.06%	98.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.90%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.71%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.43%	93.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.03%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.96%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.42%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.04%	86.33%

Plants that contains it

• Actaea simplex

Cross-Links

• PubChem: 162939495
• LOTUS: LTS0210369
• wikiData: Q105180112