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

Details

• Internal ID: 08fea8c5-4ab3-482a-a6fe-7a0aed993142
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6C(C(=CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O7)(C)O)C)C)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6C(C(=CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O7)(C)O)C)C)CO)O)O)O)O)O
• InChI: InChI=1S/C45H72O18/c1-19(18-57-40-36(54)34(52)31(49)27(16-46)61-40)6-9-29-45(5,56)39-26(60-29)15-25-23-8-7-21-14-22(10-12-43(21,3)24(23)11-13-44(25,39)4)59-42-38(35(53)32(50)28(17-47)62-42)63-41-37(55)33(51)30(48)20(2)58-41/h7,9,19-20,22-28,30-42,46-56H,6,8,10-18H2,1-5H3
• InChI Key: YKLDMZKLOGKIBS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₈
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.47186544 g/mol
• Topological Polar Surface Area (TPSA): 287.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.77%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.59%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.45%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.87%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.70%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.09%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.56%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.29%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.23%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.07%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.62%	89.05%
CHEMBL1977	P11473	Vitamin D receptor	84.87%	99.43%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.35%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.57%	94.75%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.56%	91.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.47%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	82.12%	97.79%
CHEMBL2581	P07339	Cathepsin D	81.88%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.67%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.08%	95.56%

Plants that contains it

• Smilax china

Cross-Links

• PubChem: 163057501
• LOTUS: LTS0076043
• wikiData: Q105349753