(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13S,14R,17S)-12-hydroxy-17-[(2S,5R)-5-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-6-en-2-yl]-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: f14d3923-6116-427e-acaf-962f99fa57aa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13S,14R,17S)-12-hydroxy-17-[(2S,5R)-5-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-6-en-2-yl]-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=C)C(CCC(C)(C1(CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)O
• SMILES (Isomeric): CC(=C)[C@@H](CC[C@@](C)([C@]1(CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)O
• InChI: InChI=1S/C54H92O23/c1-23(2)24(57)10-15-54(9,77-47-42(69)38(65)36(63)29(74-47)22-71-45-40(67)33(60)26(59)21-70-45)53(8)17-16-52(7)44(53)25(58)18-31-50(5)13-12-32(49(3,4)30(50)11-14-51(31,52)6)75-48-43(39(66)35(62)28(20-56)73-48)76-46-41(68)37(64)34(61)27(19-55)72-46/h24-48,55-69H,1,10-22H2,2-9H3/t24-,25-,26-,27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,50+,51-,52-,53+,54+/m1/s1
• InChI Key: CENPYOQWFLUTQO-PBDQOEDUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₂O₂₃
• Molecular Weight: 1109.30 g/mol
• Exact Mass: 1108.60293918 g/mol
• Topological Polar Surface Area (TPSA): 377.00 Ų
• XlogP: -0.30

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	99.66%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.72%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.45%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.35%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	94.91%	95.58%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.26%	92.86%
CHEMBL2996	Q05655	Protein kinase C delta	91.11%	97.79%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	90.50%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	90.21%	98.10%
CHEMBL2581	P07339	Cathepsin D	90.12%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.40%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.29%	82.69%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.68%	100.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	87.98%	97.86%
CHEMBL206	P03372	Estrogen receptor alpha	87.97%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.64%	94.45%
CHEMBL4581	P52732	Kinesin-like protein 1	87.35%	93.18%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.32%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.04%	100.00%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	86.66%	87.38%
CHEMBL1871	P10275	Androgen Receptor	86.46%	96.43%
CHEMBL233	P35372	Mu opioid receptor	86.35%	97.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.85%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.57%	93.04%
CHEMBL1914	P06276	Butyrylcholinesterase	85.34%	95.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.01%	96.21%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.49%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.17%	95.89%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.00%	97.29%
CHEMBL5255	O00206	Toll-like receptor 4	83.96%	92.50%
CHEMBL1937	Q92769	Histone deacetylase 2	83.92%	94.75%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.70%	82.50%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.48%	92.78%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.46%	85.31%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.21%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.21%	96.47%
CHEMBL226	P30542	Adenosine A1 receptor	82.49%	95.93%
CHEMBL3524	P56524	Histone deacetylase 4	82.19%	92.97%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.08%	95.36%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.07%	91.03%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	82.03%	96.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.92%	89.00%
CHEMBL259	P32245	Melanocortin receptor 4	81.67%	95.38%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.63%	92.88%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	81.34%	92.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.34%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.18%	86.33%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	81.18%	92.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.16%	95.83%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.83%	92.62%
CHEMBL5028	O14672	ADAM10	80.74%	97.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.26%	92.94%

Plants that contains it

• Panax notoginseng

Cross-Links

• PubChem: 163029249
• LOTUS: LTS0063116
• wikiData: Q104955901