(2R,3R,4S,5S,6R)-2-[[(3S,5S,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,5R)-5,6-dihydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 9de5f26e-aaef-4497-afcc-95b75cc54c17
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(3S,5S,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,5R)-5,6-dihydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(CCC(C(C)(C)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@H]1[C@H](C[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(CC[C@H](C(C)(C)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C)O
• InChI: InChI=1S/C42H74O16/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8,14-11-26(47)38(3,4)54)58-36-33(53)31(51)29(49)23(18-44)57-36)9-13-40(27,6)41(24,7)16-21(34(37)39)55-35-32(52)30(50)28(48)22(17-43)56-35/h19-36,43-54H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24+,25-,26+,27-,28+,29+,30-,31-,32+,33+,34+,35+,36-,39+,40+,41+,42-/m0/s1
• InChI Key: YFXPRCDUBFSHJY-RNUJZAHXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₄O₁₆
• Molecular Weight: 835.00 g/mol
• Exact Mass: 834.49768627 g/mol
• Topological Polar Surface Area (TPSA): 280.00 Ų
• XlogP: 0.40

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	97.82%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.70%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	97.03%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.64%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.30%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	92.16%	97.79%
CHEMBL2581	P07339	Cathepsin D	91.45%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.99%	95.89%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	89.24%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.86%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.67%	97.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.45%	96.21%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.26%	92.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.66%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.42%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.29%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.05%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.03%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.46%	95.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.35%	92.86%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.31%	90.24%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	84.24%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.75%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.72%	95.89%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	83.53%	92.86%
CHEMBL237	P41145	Kappa opioid receptor	83.18%	98.10%
CHEMBL259	P32245	Melanocortin receptor 4	81.91%	95.38%

Plants that contains it

• Panax notoginseng

Cross-Links

• PubChem: 162897249
• LOTUS: LTS0104522
• wikiData: Q105347889