2-(Hydroxymethyl)-6-[4-[6-hydroxy-7,9,13-trimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol

Details

• Internal ID: 037bd7c5-36c4-4205-a67b-5b36de86b896
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-(hydroxymethyl)-6-[4-[6-hydroxy-7,9,13-trimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)O)O
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)O)O
• InChI: InChI=1S/C39H66O14/c1-18(17-49-35-33(46)31(44)29(42)26(15-40)51-35)7-12-39(48)19(2)28-25(53-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)50-36-34(47)32(45)30(43)27(16-41)52-36/h18-36,40-48H,5-17H2,1-4H3
• InChI Key: DJKIYSUAUHFEBC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₆O₁₄
• Molecular Weight: 758.90 g/mol
• Exact Mass: 758.44525677 g/mol
• Topological Polar Surface Area (TPSA): 228.00 Ų
• XlogP: 2.30

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	98.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.56%	91.11%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.51%	92.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.45%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.92%	96.21%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.53%	89.05%
CHEMBL237	P41145	Kappa opioid receptor	93.15%	98.10%
CHEMBL220	P22303	Acetylcholinesterase	92.37%	94.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.89%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.82%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.69%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.52%	100.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	90.40%	95.36%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.14%	98.05%
CHEMBL2996	Q05655	Protein kinase C delta	89.80%	97.79%
CHEMBL4581	P52732	Kinesin-like protein 1	89.49%	93.18%
CHEMBL4302	P08183	P-glycoprotein 1	88.39%	92.98%
CHEMBL233	P35372	Mu opioid receptor	88.20%	97.93%
CHEMBL226	P30542	Adenosine A1 receptor	88.03%	95.93%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	86.35%	98.46%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.95%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.69%	95.89%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.11%	97.29%
CHEMBL206	P03372	Estrogen receptor alpha	84.72%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.59%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.34%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.03%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.87%	100.00%
CHEMBL204	P00734	Thrombin	82.54%	96.01%
CHEMBL242	Q92731	Estrogen receptor beta	82.31%	98.35%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.08%	82.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.52%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.48%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.95%	92.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.30%	92.32%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.08%	89.00%

Plants that contains it

• Asparagus filicinus

Cross-Links

• PubChem: 75032127
• LOTUS: LTS0091823
• wikiData: Q104982343