Cistocardin

Details

• Internal ID: 8c44922a-11b4-4498-a954-ac2ba5a6ed45
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C51H84O24/c1-19-7-10-51(66-18-19)20(2)32-27(75-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3
• InChI Key: OJXYLGQQFXELNY-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₄O₂₄
• Molecular Weight: 1081.20 g/mol
• Exact Mass: 1080.53525354 g/mol
• Topological Polar Surface Area (TPSA): 376.00 Ų
• XlogP: -1.40

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	98.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.69%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.01%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.93%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	94.01%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.70%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.45%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.69%	96.21%
CHEMBL233	P35372	Mu opioid receptor	91.16%	97.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.85%	92.86%
CHEMBL226	P30542	Adenosine A1 receptor	89.30%	95.93%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	89.30%	97.86%
CHEMBL5255	O00206	Toll-like receptor 4	89.27%	92.50%
CHEMBL259	P32245	Melanocortin receptor 4	88.34%	95.38%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.94%	95.58%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.28%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.03%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.80%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.35%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.29%	95.89%
CHEMBL204	P00734	Thrombin	84.79%	96.01%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.57%	96.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.14%	96.77%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	83.31%	96.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.69%	97.25%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.38%	97.28%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.22%	97.29%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	81.90%	97.31%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.84%	86.92%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.95%	95.83%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	80.91%	100.00%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.26%	99.17%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.26%	100.00%

Plants that contains it

• Agave utahensis
• Allium chinense
• Chlorophytum borivilianum
• Hosta longipes

Cross-Links

• PubChem: 73157303
• LOTUS: LTS0138561
• wikiData: Q105193386