[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate

Details

• Internal ID: aab12dbc-bad1-4ccf-8975-68a2f305b96d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: [(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate
• SMILES (Canonical): CC(=O)OC1C(C(COC1OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)OC7C(C(C(CO7)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C)O)O
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)[C@]8(CC[C@@H](O8)C(C)(C)O)C)C)O)O
• InChI: InChI=1S/C42H68O14/c1-20(43)53-31-29(48)23(46)18-52-35(31)55-26-10-12-42-19-41(42)14-13-38(6)32(40(8)11-9-27(56-40)37(4,5)50)21(44)16-39(38,7)25(41)15-24(33(42)36(26,2)3)54-34-30(49)28(47)22(45)17-51-34/h21-35,44-50H,9-19H2,1-8H3/t21-,22+,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33-,34-,35-,38+,39-,40+,41-,42+/m0/s1
• InChI Key: NIZIKHQOHSSIBO-TWBNNHPVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₈O₁₄
• Molecular Weight: 797.00 g/mol
• Exact Mass: 796.46090684 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 1.90

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	97.80%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.50%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.37%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.89%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.98%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.85%	96.09%
CHEMBL284	P27487	Dipeptidyl peptidase IV	92.19%	95.69%
CHEMBL340	P08684	Cytochrome P450 3A4	90.77%	91.19%
CHEMBL1914	P06276	Butyrylcholinesterase	90.64%	95.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.26%	83.57%
CHEMBL204	P00734	Thrombin	90.18%	96.01%
CHEMBL259	P32245	Melanocortin receptor 4	88.60%	95.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.92%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.96%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.94%	97.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.10%	94.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.04%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.78%	86.33%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.63%	82.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.40%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.20%	97.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.97%	97.21%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.58%	95.71%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.03%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.17%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.97%	92.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.68%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.52%	85.14%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.51%	85.30%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.45%	92.88%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.22%	91.24%

Plants that contains it

• Astragalus schahrudensis
• Nidorella agria
• Nidorella anomala
• Nidorella hottentotica
• Sphaeromorphaea australis

Cross-Links

• PubChem: 13996690
• LOTUS: LTS0180317
• wikiData: Q105168027