(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid

Details

• Internal ID: 527c6986-2093-463f-bfd4-23c1c4202874
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C(=O)O)OC(=O)C)C)C(=C)CO)O)O)O)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C(=O)O)OC(=O)C)C)C(=C)CO)O)O)O)CO)O)O)O
• InChI: InChI=1S/C50H78O21/c1-21(18-51)24-10-15-50(17-16-47(5)25(31(24)50)8-9-28-46(4)13-12-30(67-23(3)53)49(7,44(62)63)29(46)11-14-48(28,47)6)45(64)71-43-38(60)35(57)33(55)27(69-43)20-65-41-39(61)36(58)40(26(19-52)68-41)70-42-37(59)34(56)32(54)22(2)66-42/h22,24-43,51-52,54-61H,1,8-20H2,2-7H3,(H,62,63)/t22-,24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,39+,40+,41+,42-,43-,46+,47+,48+,49-,50-/m0/s1
• InChI Key: VMUGZJFPIUEICT-TYYSEVNSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₇₈O₂₁
• Molecular Weight: 1015.10 g/mol
• Exact Mass: 1014.50355949 g/mol
• Topological Polar Surface Area (TPSA): 338.00 Ų
• XlogP: 0.60

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	98.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.17%	91.11%
CHEMBL233	P35372	Mu opioid receptor	93.24%	97.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.39%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.00%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.83%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.75%	93.04%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	89.27%	97.86%
CHEMBL340	P08684	Cytochrome P450 3A4	89.24%	91.19%
CHEMBL2581	P07339	Cathepsin D	89.17%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.81%	89.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.77%	81.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.67%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.85%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.65%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.50%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.93%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.74%	95.83%
CHEMBL237	P41145	Kappa opioid receptor	85.34%	98.10%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	84.94%	85.83%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.47%	97.09%
CHEMBL5028	O14672	ADAM10	84.36%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	83.74%	92.50%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.06%	95.36%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.36%	89.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.34%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.33%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.31%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.08%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.00%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.98%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.87%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.37%	95.56%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.88%	92.32%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.73%	97.53%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.26%	92.94%

Plants that contains it

• Eleutherococcus trifoliatus

Cross-Links

• PubChem: 163001292
• LOTUS: LTS0196967
• wikiData: Q105289298