Isoproprotogracillin B

Details

• Internal ID: f76b8f32-db00-4d86-badb-07e13bdf0c3b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C45H72O17/c1-19(18-56-41-37(53)35(51)33(49)29(16-46)60-41)6-9-27-20(2)31-28(59-27)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)58-43-39(55)36(52)40(30(17-47)61-43)62-42-38(54)34(50)32(48)21(3)57-42/h7,19,21,23-26,28-43,46-55H,6,8-18H2,1-5H3/t19-,21+,23+,24-,25+,26+,28+,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1
• InChI Key: IKWOPELBOIFGSX-YSKFQSCVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₇
• Molecular Weight: 885.00 g/mol
• Exact Mass: 884.47695082 g/mol
• Topological Polar Surface Area (TPSA): 267.00 Ų
• XlogP: 0.10

Synonyms

• HY-N9408
• Furostan, ??-D-glucopyranoside deriv
• AKOS040756519
• Furostan, beta-D-glucopyranoside deriv
• CS-0159721
• 117457-34-8

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	98.00%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.25%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.25%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.14%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.49%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.28%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.77%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	90.41%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.58%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.10%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.07%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.96%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.99%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.59%	91.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.22%	94.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.12%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	86.86%	97.79%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.71%	89.05%
CHEMBL2581	P07339	Cathepsin D	84.36%	98.95%
CHEMBL206	P03372	Estrogen receptor alpha	82.82%	97.64%
CHEMBL237	P41145	Kappa opioid receptor	82.51%	98.10%
CHEMBL4581	P52732	Kinesin-like protein 1	82.43%	93.18%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.34%	94.45%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.11%	96.37%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.76%	97.33%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.54%	86.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.49%	96.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.33%	96.90%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.24%	85.00%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	80.33%	91.65%
CHEMBL5028	O14672	ADAM10	80.16%	97.50%

Plants that contains it

• Dioscorea panthaica

Cross-Links

• PubChem: 162642289
• LOTUS: LTS0106194
• wikiData: Q105114986