(2R,3R,4S,5R,6R)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: a0281719-b950-4e99-975b-927a6d332689
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)O2)C(C)(C)OC
• SMILES (Isomeric): C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)O2)C(C)(C)OC
• InChI: InChI=1S/C37H60O10/c1-18-15-19-28(32(4,5)43-8)47-37(46-19)27(18)33(6)13-14-36-17-35(36)12-11-23(45-29-26(41)25(40)24(39)20(16-38)44-29)31(2,3)21(35)9-10-22(36)34(33,7)30(37)42/h18-30,38-42H,9-17H2,1-8H3/t18-,19-,20-,21+,22+,23+,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1
• InChI Key: PMHQEEVEMWGOAI-HVTOOLEBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₀O₁₀
• Molecular Weight: 664.90 g/mol
• Exact Mass: 664.41864811 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: 4.20

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:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.42%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.43%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.33%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.17%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.44%	96.61%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.32%	96.95%
CHEMBL2996	Q05655	Protein kinase C delta	90.97%	97.79%
CHEMBL220	P22303	Acetylcholinesterase	90.67%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.54%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.66%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.74%	96.77%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	88.73%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.66%	92.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.94%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.86%	86.33%
CHEMBL206	P03372	Estrogen receptor alpha	85.61%	97.64%
CHEMBL226	P30542	Adenosine A1 receptor	85.01%	95.93%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.80%	98.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.79%	89.34%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.47%	92.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.41%	95.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.26%	97.33%
CHEMBL2581	P07339	Cathepsin D	83.24%	98.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.83%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.81%	91.24%
CHEMBL259	P32245	Melanocortin receptor 4	82.73%	95.38%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.15%	91.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.71%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.57%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.47%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.74%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	80.51%	94.75%

Plants that contains it

• Actaea simplex

Cross-Links

• PubChem: 102600399
• LOTUS: LTS0259975
• wikiData: Q105211467