(2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-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: 6cef4f62-a78f-42cc-ada4-44fa34046fab
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-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(CCC4C5(CCC(C(O5)(C)C)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C
• SMILES (Isomeric): C[C@]1(CC[C@H](C(O1)(C)C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C)O)C
• InChI: InChI=1S/C36H62O10/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8)14-11-24(40)32(3,4)46-36)9-13-34(25,6)35(22,7)16-20(29(31)33)44-30-28(43)27(42)26(41)21(17-37)45-30/h18-30,37-43H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,24+,25-,26-,27-,28+,29-,30+,33+,34+,35+,36-/m0/s1
• InChI Key: CFOKFXFKMQABRM-AMSKRYFQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₂O₁₀
• Molecular Weight: 654.90 g/mol
• Exact Mass: 654.43429817 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 3.00

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	96.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.53%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.49%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.59%	95.93%
CHEMBL220	P22303	Acetylcholinesterase	91.77%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	91.36%	95.00%
CHEMBL2996	Q05655	Protein kinase C delta	90.63%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.67%	96.61%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.57%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.75%	100.00%
CHEMBL4302	P08183	P-glycoprotein 1	88.01%	92.98%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.34%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.75%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.64%	95.50%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.35%	100.00%
CHEMBL1871	P10275	Androgen Receptor	84.14%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.61%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.56%	86.33%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	82.56%	96.03%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.33%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	82.01%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.85%	92.94%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.37%	95.58%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.10%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	80.13%	95.38%
CHEMBL5255	O00206	Toll-like receptor 4	80.00%	92.50%

Plants that contains it

• Panax vietnamensis

Cross-Links

• PubChem: 163000259
• LOTUS: LTS0145700
• wikiData: Q104956830