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

Details

• Internal ID: 5ded67cf-7307-4bf6-88c3-cf7504e03dc2
• 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-[6-methyl-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
• InChI: InChI=1S/C56H92O27/c1-21(19-73-49-43(69)39(65)36(62)31(16-57)77-49)8-13-56(72)22(2)34-30(83-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)76-53-48(82-50-42(68)35(61)29(60)20-74-50)47(81-52-45(71)41(67)38(64)33(18-59)79-52)46(23(3)75-53)80-51-44(70)40(66)37(63)32(17-58)78-51/h6,21-23,25-53,57-72H,7-20H2,1-5H3
• InChI Key: UCCOLTJUGVZCJF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₂O₂₇
• Molecular Weight: 1197.30 g/mol
• Exact Mass: 1196.58259765 g/mol
• Topological Polar Surface Area (TPSA): 425.00 Ų
• XlogP: -2.70

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	98.74%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.61%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.08%	97.09%
CHEMBL1914	P06276	Butyrylcholinesterase	94.04%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.01%	100.00%
CHEMBL2581	P07339	Cathepsin D	92.02%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.27%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.64%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.99%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.94%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.69%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	87.83%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.72%	86.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.85%	92.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.64%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.41%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.06%	96.61%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.16%	94.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.50%	89.05%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	82.34%	87.38%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.27%	98.46%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.17%	91.71%
CHEMBL242	Q92731	Estrogen receptor beta	82.08%	98.35%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.82%	97.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.65%	91.24%
CHEMBL4581	P52732	Kinesin-like protein 1	81.31%	93.18%

Plants that contains it

• Solanum dulcamara

Cross-Links

• PubChem: 162883799
• LOTUS: LTS0048590
• wikiData: Q105269817