(3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-17-[(E,2R,5S)-5-[[(2R,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol

Details

• Internal ID: 1c6b86b9-e4b4-4994-8dbe-3f280f768eea
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
• IUPAC Name: (3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-17-[(E,2R,5S)-5-[[(2R,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
• SMILES (Canonical): CC(C)C(COC1C(C(C(O1)C(CO)O)O)OC2C(C(C(CO2)O)O)OC)C=CC(C)C3C(C(C4C3(CCC5C4(CC(C6C5(CCC(C6O)O)C)O)O)C)O)O
• SMILES (Isomeric): C[C@H](/C=C/[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)OC)C(C)C)[C@H]3[C@H]([C@H]([C@@H]4[C@@]3(CC[C@H]5[C@]4(C[C@@H]([C@@H]6[C@@]5(CC[C@@H]([C@@H]6O)O)C)O)O)C)O)O
• InChI: InChI=1S/C40H68O16/c1-17(2)19(15-53-37-34(31(50)32(55-37)22(44)14-41)56-36-33(52-6)28(47)23(45)16-54-36)8-7-18(3)25-29(48)30(49)35-39(25,5)12-10-24-38(4)11-9-20(42)27(46)26(38)21(43)13-40(24,35)51/h7-8,17-37,41-51H,9-16H2,1-6H3/b8-7+/t18-,19+,20+,21+,22-,23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37-,38-,39-,40+/m1/s1
• InChI Key: ILRKYVPCMHOXKV-MMUHVHBWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₈O₁₆
• Molecular Weight: 805.00 g/mol
• Exact Mass: 804.45073608 g/mol
• Topological Polar Surface Area (TPSA): 269.00 Ų
• XlogP: -0.80

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.55%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.13%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	98.07%	95.93%
CHEMBL204	P00734	Thrombin	97.79%	96.01%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	97.61%	95.58%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.52%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.32%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.97%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	94.41%	89.63%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	94.26%	92.88%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.19%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.58%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.49%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.29%	92.86%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.94%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.79%	100.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	88.20%	92.78%
CHEMBL221	P23219	Cyclooxygenase-1	87.50%	90.17%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.27%	97.28%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	86.44%	92.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.14%	100.00%
CHEMBL233	P35372	Mu opioid receptor	85.38%	97.93%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	85.37%	95.36%
CHEMBL240	Q12809	HERG	85.37%	89.76%
CHEMBL4581	P52732	Kinesin-like protein 1	85.34%	93.18%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.04%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.95%	91.07%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.41%	97.29%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	83.97%	95.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.19%	95.83%
CHEMBL2996	Q05655	Protein kinase C delta	83.09%	97.79%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.42%	95.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.00%	96.21%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.84%	92.62%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.42%	98.75%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.41%	97.47%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.83%	96.25%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.83%	90.24%
CHEMBL5028	O14672	ADAM10	80.51%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.40%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.36%	91.03%

Plants that contains it

• Larix kaempferi
• Pinus luchuensis
• Pinus monticola

Cross-Links

• PubChem: 163088767
• LOTUS: LTS0252062
• wikiData: Q105314544