[(1S,4R,5R,6S,9R,10R,13R,14R)-6-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-[(3R)-5-oxooxolan-3-yl]-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate

Details

• Internal ID: 7cebfdcc-224a-4bc7-9279-2dafa94586ce
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives
• IUPAC Name: [(1S,4R,5R,6S,9R,10R,13R,14R)-6-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-[(3R)-5-oxooxolan-3-yl]-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C(C2OC(=O)C)CCC45C3CCC(C4=O)(C(CC5)C6CC(=O)OC6)C)C)OC)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@H]2OC(=O)C)CC[C@@]45[C@@H]3CC[C@@](C4=O)([C@H](CC5)[C@H]6CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C38H58O14/c1-18-32(52-34-31(44)30(43)29(42)25(16-39)51-34)24(46-5)15-28(48-18)50-23-8-10-36(3)22(33(23)49-19(2)40)7-13-38-12-6-21(20-14-27(41)47-17-20)37(4,35(38)45)11-9-26(36)38/h18,20-26,28-34,39,42-44H,6-17H2,1-5H3/t18-,20-,21+,22-,23-,24+,25+,26+,28-,29+,30-,31+,32-,33+,34-,36-,37+,38-/m0/s1
• InChI Key: RCKMUBOZEYJZJX-FENJRQQTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₈O₁₄
• Molecular Weight: 738.90 g/mol
• Exact Mass: 738.38265652 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 1.90

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	96.57%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.33%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.94%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.59%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.78%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	90.91%	92.50%
CHEMBL2581	P07339	Cathepsin D	90.86%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.52%	85.14%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.38%	95.58%
CHEMBL226	P30542	Adenosine A1 receptor	89.15%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.60%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.52%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.35%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.92%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.52%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.42%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.13%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.03%	97.36%
CHEMBL5028	O14672	ADAM10	83.40%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.18%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.70%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.53%	91.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.26%	97.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.00%	96.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.58%	96.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.13%	93.00%
CHEMBL1871	P10275	Androgen Receptor	81.06%	96.43%
CHEMBL340	P08684	Cytochrome P450 3A4	80.77%	91.19%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.13%	97.33%

Plants that contains it

• Parepigynum funingense

Cross-Links

• PubChem: 163068655
• LOTUS: LTS0136544
• wikiData: Q105233738