2-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[[7,9,13-trimethyl-6-[3-methyl-4-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: bc106004-0094-4367-bb96-96634dc10d71
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[7,9,13-trimethyl-6-[3-methyl-4-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)OC)O)O)O
• SMILES (Isomeric): CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)OC)O)O)O
• InChI: InChI=1S/C45H74O18/c1-19(18-57-41-37(54)34(51)36(53)40(56-5)63-41)6-9-26-20(2)30-27(59-26)15-25-23-8-7-21-14-22(10-12-44(21,3)24(23)11-13-45(25,30)4)58-43-39(35(52)32(49)29(17-47)61-43)62-42-38(55)33(50)31(48)28(16-46)60-42/h19,21-25,27-43,46-55H,6-18H2,1-5H3
• InChI Key: BWRKRZSCWJCCDW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₁₈
• Molecular Weight: 903.10 g/mol
• Exact Mass: 902.48751551 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: 1.00

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	98.00%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.83%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.54%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.49%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	93.46%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.98%	94.45%
CHEMBL4581	P52732	Kinesin-like protein 1	88.97%	93.18%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.86%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.52%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.34%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.08%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	87.45%	98.10%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.13%	96.21%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.62%	92.86%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.23%	95.58%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.85%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.74%	94.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.68%	96.47%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	84.34%	95.36%
CHEMBL226	P30542	Adenosine A1 receptor	83.81%	95.93%
CHEMBL233	P35372	Mu opioid receptor	83.41%	97.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.68%	92.94%
CHEMBL5255	O00206	Toll-like receptor 4	82.59%	92.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.15%	98.05%
CHEMBL206	P03372	Estrogen receptor alpha	81.92%	97.64%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	81.43%	91.65%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.41%	96.61%
CHEMBL1871	P10275	Androgen Receptor	80.93%	96.43%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.27%	92.62%

Plants that contains it

• Asparagus officinalis

Cross-Links

• PubChem: 162963986
• LOTUS: LTS0138779
• wikiData: Q104947562