(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 3257a32f-c2a4-4eb9-bc04-9783deae4924
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)O)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O
• InChI: InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/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: AGBCLJAHARWNLA-QPYFEALBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₂O₁₃
• Molecular Weight: 785.00 g/mol
• Exact Mass: 784.49729235 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 3.20

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1287622	Q9Y468	Lethal(3)malignant brain tumor-like protein 1	100 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.88%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.84%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.29%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.24%	95.93%
CHEMBL1914	P06276	Butyrylcholinesterase	94.12%	95.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.11%	97.36%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	93.49%	95.58%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.13%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.82%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.18%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	89.92%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.53%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.00%	96.09%
CHEMBL1977	P11473	Vitamin D receptor	87.86%	99.43%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.37%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	86.62%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.35%	96.61%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.82%	97.33%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.80%	100.00%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	82.96%	92.86%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.15%	96.90%
CHEMBL2581	P07339	Cathepsin D	82.00%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.70%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.24%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.22%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.69%	100.00%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 134688426
• LOTUS: LTS0074075
• wikiData: Q104911678