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

Details

• Internal ID: 4f1e0f65-dc33-4e97-9c70-f30461ce5f86
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2S)-2-[(2R,3R,5R,8R,9S,10R,12R,13R,14S,17S)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(C)(C1CCC2(C1(C(CC3C2CCC4C3(CC(C(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)C
• SMILES (Isomeric): CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@]1([C@@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)O)C)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C
• InChI: InChI=1S/C47H80O18/c1-21(2)10-9-14-46(7,65-42-38(59)34(55)32(53)26(18-48)62-42)29-13-15-45(6)22-11-12-28-43(3,4)39(24(49)17-44(28,5)23(22)16-30(51)47(29,45)8)64-41-37(58)35(56)33(54)27(63-41)20-61-40-36(57)31(52)25(50)19-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24-,25-,26-,27-,28+,29-,30-,31+,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,44-,45+,46+,47+/m1/s1
• InChI Key: JVRODEZXLVIABI-YJDPMJFSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₈₀O₁₈
• Molecular Weight: 933.10 g/mol
• Exact Mass: 932.53446570 g/mol
• Topological Polar Surface Area (TPSA): 298.00 Ų
• XlogP: 1.00

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.28%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.06%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.98%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.44%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.13%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	93.03%	95.50%
CHEMBL206	P03372	Estrogen receptor alpha	92.79%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.41%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.91%	96.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.87%	91.24%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.86%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.54%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.16%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.81%	97.36%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.18%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.06%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	87.25%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.03%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.48%	86.33%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	86.40%	97.86%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.89%	95.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.66%	96.90%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.75%	91.03%
CHEMBL2996	Q05655	Protein kinase C delta	84.67%	97.79%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.60%	92.86%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.50%	97.53%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.88%	93.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.86%	92.94%
CHEMBL228	P31645	Serotonin transporter	83.55%	95.51%
CHEMBL233	P35372	Mu opioid receptor	83.24%	97.93%
CHEMBL259	P32245	Melanocortin receptor 4	82.88%	95.38%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.86%	82.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.78%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.36%	92.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.29%	89.50%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.22%	97.50%
CHEMBL1914	P06276	Butyrylcholinesterase	82.16%	95.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.26%	100.00%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	80.89%	92.50%
CHEMBL220	P22303	Acetylcholinesterase	80.86%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.81%	95.83%
CHEMBL5028	O14672	ADAM10	80.25%	97.50%

Plants that contains it

• Gynostemma pentaphyllum
• Piper nigrum

Cross-Links

• PubChem: 163027091
• LOTUS: LTS0231840
• wikiData: Q105314901