2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,6R,8S,9S,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 54132846-a93f-4fd6-aa7c-6424ed92ed40
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,6R,8S,9S,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)C)NC1
• SMILES (Isomeric): CC1CC[C@@]2(C([C@@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@@H]5[C@H]4CC=C6[C@@]5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)C)NC1
• InChI: InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18?,19?,20?,22?,23-,24-,25+,26+,27?,28-,29?,30?,31?,32?,33?,34?,35?,36?,37+,38+,39-/m1/s1
• InChI Key: KRQDMAXNTWLTDZ-SHVYJSDJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₃NO₁₁
• Molecular Weight: 721.90 g/mol
• Exact Mass: 721.44011183 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 2.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.99%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.62%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.28%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.11%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.81%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.48%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.30%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.71%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.87%	89.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.16%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.71%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.67%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.54%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.52%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.93%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	82.61%	97.79%
CHEMBL2581	P07339	Cathepsin D	82.28%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.93%	92.94%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	80.63%	96.67%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.59%	91.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.47%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.42%	97.50%

Plants that contains it

• Solanum incanum
• Solanum mammosum
• Solanum myriacanthum
• Solanum suaveolens

Cross-Links

• PubChem: 138114744
• LOTUS: LTS0154586
• wikiData: Q104396461