2-[15,16-Dihydroxy-5',7,9,13-tetramethyl-14-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-4'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 21efe0f0-0c6b-4485-af18-cd4db75633cc
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[15,16-dihydroxy-5',7,9,13-tetramethyl-14-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-4'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1COC2(CC1OC3C(C(C(C(O3)CO)O)O)O)C(C4C(O2)CC5C4(CCC6C5CCC7C6(C(C(C(C7)O)O)OC8C(C(C(CO8)O)O)O)C)C)C
• SMILES (Isomeric): CC1COC2(CC1OC3C(C(C(C(O3)CO)O)O)O)C(C4C(O2)CC5C4(CCC6C5CCC7C6(C(C(C(C7)O)O)OC8C(C(C(CO8)O)O)O)C)C)C
• InChI: InChI=1S/C38H62O15/c1-15-13-49-38(11-24(15)50-35-32(47)30(45)29(44)25(12-39)51-35)16(2)26-23(53-38)10-20-18-6-5-17-9-21(40)28(43)33(37(17,4)19(18)7-8-36(20,26)3)52-34-31(46)27(42)22(41)14-48-34/h15-35,39-47H,5-14H2,1-4H3
• InChI Key: TVGMHKTUAKOVIA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₂O₁₅
• Molecular Weight: 758.90 g/mol
• Exact Mass: 758.40887127 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: 0.40

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	97.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.12%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.03%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.28%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.48%	96.77%
CHEMBL237	P41145	Kappa opioid receptor	93.20%	98.10%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.01%	89.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.43%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.37%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.40%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.72%	91.24%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.42%	96.21%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.68%	92.94%
CHEMBL259	P32245	Melanocortin receptor 4	87.55%	95.38%
CHEMBL204	P00734	Thrombin	87.00%	96.01%
CHEMBL2996	Q05655	Protein kinase C delta	86.01%	97.79%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.34%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.15%	95.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.07%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.87%	94.45%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.80%	95.36%
CHEMBL221	P23219	Cyclooxygenase-1	83.17%	90.17%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.66%	97.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.55%	95.89%
CHEMBL220	P22303	Acetylcholinesterase	82.09%	94.45%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.76%	97.33%
CHEMBL233	P35372	Mu opioid receptor	81.66%	97.93%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.54%	91.03%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.37%	95.83%
CHEMBL5255	O00206	Toll-like receptor 4	81.27%	92.50%

Plants that contains it

• Hemerocallis fulva

Cross-Links

• PubChem: 85286751
• LOTUS: LTS0217477
• wikiData: Q105265275