(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,4S,5R,8S,13R,14S,16S,18R,19R,20R,22R,23R)-18-hydroxy-22-methoxy-5,20-dimethyl-19-(2-methylprop-1-enyl)-17,21-dioxahexacyclo[14.6.1.01,14.04,13.05,10.020,23]tricos-10-en-8-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 457d3b76-88ca-4201-aeb5-6b8e9592ad89
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,4S,5R,8S,13R,14S,16S,18R,19R,20R,22R,23R)-18-hydroxy-22-methoxy-5,20-dimethyl-19-(2-methylprop-1-enyl)-17,21-dioxahexacyclo[14.6.1.01,14.04,13.05,10.020,23]tricos-10-en-8-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C6CCC78C(C6CC=C5C4)CC9C7C(C(C(O9)O)C=C(C)C)(OC8OC)C)C)CO)O)O)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@@]5([C@H]6CC[C@]78[C@H]([C@@H]6CC=C5C4)C[C@H]9[C@@H]7[C@]([C@H]([C@@H](O9)O)C=C(C)C)(O[C@H]8OC)C)C)CO)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C46H72O19/c1-18(2)13-25-39(56)60-26-15-24-22-8-7-20-14-21(9-11-44(20,4)23(22)10-12-46(24)38(26)45(25,5)65-43(46)57-6)59-41-36(33(53)30(50)27(16-47)61-41)64-42-37(34(54)31(51)28(17-48)62-42)63-40-35(55)32(52)29(49)19(3)58-40/h7,13,19,21-43,47-56H,8-12,14-17H2,1-6H3/t19-,21-,22+,23-,24-,25-,26-,27+,28+,29-,30+,31+,32+,33-,34-,35+,36+,37+,38+,39+,40-,41+,42-,43+,44-,45-,46-/m0/s1
• InChI Key: PNUNKZGUVIXIDS-UKRFORAASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₂O₁₉
• Molecular Weight: 929.10 g/mol
• Exact Mass: 928.46678006 g/mol
• Topological Polar Surface Area (TPSA): 285.00 Ų
• XlogP: -0.10

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	98.91%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.80%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.81%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.76%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.91%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.73%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.26%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.07%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.18%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.97%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	87.71%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.94%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.67%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.11%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.96%	94.00%
CHEMBL5028	O14672	ADAM10	80.65%	97.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.65%	92.94%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.35%	98.99%

Plants that contains it

• Ornithogalum saundersiae

Cross-Links

• PubChem: 10795890
• LOTUS: LTS0178650
• wikiData: Q105212214