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

Details

• Internal ID: bbf93b9a-590a-44bd-97c8-9f739038d6fc
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[[4-[16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COCC8C(C(C(C(O8)CO)O)O)O)O
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COCC8C(C(C(C(O8)CO)O)O)O)O
• InChI: InChI=1S/C46H76O19/c1-20(18-59-19-31-36(53)37(54)33(50)28(15-47)61-31)7-12-46(58)21(2)32-27(65-46)14-26-24-6-5-22-13-23(8-10-44(22,3)25(24)9-11-45(26,32)4)60-43-41(39(56)35(52)30(17-49)63-43)64-42-40(57)38(55)34(51)29(16-48)62-42/h5,20-21,23-43,47-58H,6-19H2,1-4H3
• InChI Key: ASJHALGMQKBWHK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₆O₁₉
• Molecular Weight: 933.10 g/mol
• Exact Mass: 932.49808019 g/mol
• Topological Polar Surface Area (TPSA): 307.00 Ų
• XlogP: -0.20

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
CHEMBL226	P30542	Adenosine A1 receptor	98.96%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.04%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.01%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.76%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.63%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.42%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	90.92%	97.79%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.98%	93.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.44%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.31%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.23%	92.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.18%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.97%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.53%	90.17%
CHEMBL2094135	Q96BI3	Gamma-secretase	87.05%	98.05%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.24%	89.05%
CHEMBL242	Q92731	Estrogen receptor beta	85.64%	98.35%
CHEMBL2581	P07339	Cathepsin D	84.95%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.74%	93.04%
CHEMBL5255	O00206	Toll-like receptor 4	84.54%	92.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.95%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	83.89%	98.10%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.59%	94.08%
CHEMBL1937	Q92769	Histone deacetylase 2	83.47%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	83.38%	94.73%
CHEMBL206	P03372	Estrogen receptor alpha	82.36%	97.64%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.29%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.05%	86.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.95%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.37%	86.33%
CHEMBL1871	P10275	Androgen Receptor	81.21%	96.43%
CHEMBL4581	P52732	Kinesin-like protein 1	81.14%	93.18%
CHEMBL5028	O14672	ADAM10	80.49%	97.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.13%	97.33%

Plants that contains it

• Solanum melongena

Cross-Links

• PubChem: 163028308
• LOTUS: LTS0243848
• wikiData: Q104917879