(2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-2,16-dihydroxy-19-(hydroxymethyl)-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol

Details

• Internal ID: 8cf246b2-67b2-4892-b172-0c51641d623c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-2,16-dihydroxy-19-(hydroxymethyl)-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1(C2CCC3C4(C(C56C(C4(C(CC37C2(C7)CCC1OC8C(C(C(CO8)O)O)O)O)C)C(CC(O5)C(O6)C(C)(C)O)CO)O)C)C
• SMILES (Isomeric): C[C@]12[C@@H]3CC[C@@H]4[C@@]5([C@]3(C5)C[C@H]([C@@]1([C@H]6[C@@H](C[C@@H]7[C@H](O[C@@]6([C@@H]2O)O7)C(C)(C)O)CO)C)O)CC[C@@H](C4(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O
• InChI: InChI=1S/C35H56O11/c1-29(2)19-7-8-20-31(5)28(41)35-25(16(13-36)11-18(45-35)26(46-35)30(3,4)42)32(31,6)21(38)12-34(20)15-33(19,34)10-9-22(29)44-27-24(40)23(39)17(37)14-43-27/h16-28,36-42H,7-15H2,1-6H3/t16-,17-,18+,19-,20-,21+,22-,23-,24+,25+,26-,27-,28+,31+,32+,33+,34-,35-/m0/s1
• InChI Key: HQKSHPGREYROJL-LZQWMCGMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₆O₁₁
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.38226260 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: 1.10

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	98.95%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	95.72%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.62%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.32%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.04%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.36%	96.09%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	92.21%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	91.25%	95.93%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.86%	92.88%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.02%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.25%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	87.03%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.93%	95.89%
CHEMBL3837	P07711	Cathepsin L	86.40%	96.61%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.36%	95.17%
CHEMBL259	P32245	Melanocortin receptor 4	86.13%	95.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.07%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.97%	92.86%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.92%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.81%	95.50%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	85.72%	94.01%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.42%	95.71%
CHEMBL1937	Q92769	Histone deacetylase 2	84.60%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.35%	92.94%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.50%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.68%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.63%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.49%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.65%	98.95%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.86%	97.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.72%	97.28%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.46%	91.24%

Plants that contains it

• Actaea racemosa

Cross-Links

• PubChem: 11082834
• LOTUS: LTS0209122
• wikiData: Q105032286