(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3aR,5aR,5bR,7aS,9R,10R,11aR,11bR,13aR,13bR)-10-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: c6ba5954-eb64-4a06-bdac-91d411d8b819
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3aR,5aR,5bR,7aS,9R,10R,11aR,11bR,13aR,13bR)-10-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C
• SMILES (Isomeric): CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)C
• InChI: InChI=1S/C42H70O12/c1-20(2)21-11-13-39(5)15-16-41(7)22(28(21)39)9-10-27-40(6)17-23(45)35(38(3,4)26(40)12-14-42(27,41)8)54-37-34(32(49)30(47)25(19-44)52-37)53-36-33(50)31(48)29(46)24(18-43)51-36/h21-37,43-50H,1,9-19H2,2-8H3/t21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35-,36-,37-,39+,40-,41+,42+/m0/s1
• InChI Key: HJPIQGMZMGIUBT-LHJRREDESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₀O₁₂
• Molecular Weight: 767.00 g/mol
• Exact Mass: 766.48672766 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: 5.70

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
CHEMBL218	P21554	Cannabinoid CB1 receptor	97.68%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.00%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.94%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.48%	94.45%
CHEMBL233	P35372	Mu opioid receptor	93.83%	97.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.03%	92.94%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	92.52%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.30%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.12%	96.38%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.81%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.12%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	89.67%	97.79%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.48%	95.58%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.11%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.64%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.03%	98.95%
CHEMBL237	P41145	Kappa opioid receptor	86.63%	98.10%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.93%	97.53%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	84.80%	91.83%
CHEMBL3589	P55263	Adenosine kinase	84.62%	98.05%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.95%	97.50%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	83.45%	85.83%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.37%	92.62%
CHEMBL259	P32245	Melanocortin receptor 4	83.12%	95.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.94%	95.89%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.89%	82.50%
CHEMBL5331	Q12866	Proto-oncogene tyrosine-protein kinase MER	82.59%	91.67%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.43%	95.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.30%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.23%	94.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.17%	91.03%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.05%	99.17%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.01%	95.83%
CHEMBL1951	P21397	Monoamine oxidase A	81.74%	91.49%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.57%	100.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.52%	97.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.78%	97.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.50%	86.33%
CHEMBL206	P03372	Estrogen receptor alpha	80.27%	97.64%

Plants that contains it

• Leucas nutans

Cross-Links

• PubChem: 162870138
• LOTUS: LTS0095950
• wikiData: Q105029383