(1S,2R,5S,7R,8R,10S,11S,14S,15S)-14-[(1R)-1-[(1R,2S,4R,6S)-1,6-dimethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-8,14-dihydroxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one

Details

• Internal ID: 522b0c04-e186-4f92-82b9-f8f0fcb5c08d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (1S,2R,5S,7R,8R,10S,11S,14S,15S)-14-[(1R)-1-[(1R,2S,4R,6S)-1,6-dimethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-8,14-dihydroxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one
• SMILES (Canonical): CC(C1CC2(C(O2)(C(O1)OC3C(C(C(C(O3)CO)O)O)O)C)C)C4(CCC5C4(CCC6C5CC(C78C6(C(=O)CC7C8)C)O)C)O
• SMILES (Isomeric): C[C@H]([C@H]1C[C@]2([C@@](O2)([C@@H](O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C)[C@]4(CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5C[C@H]([C@@]78[C@@]6(C(=O)C[C@@H]7C8)C)O)C)O
• InChI: InChI=1S/C34H52O11/c1-15(20-13-30(3)32(5,45-30)28(43-20)44-27-26(40)25(39)24(38)21(14-35)42-27)34(41)9-7-18-17-11-23(37)33-12-16(33)10-22(36)31(33,4)19(17)6-8-29(18,34)2/h15-21,23-28,35,37-41H,6-14H2,1-5H3/t15-,16-,17+,18+,19+,20-,21-,23-,24-,25+,26-,27+,28+,29+,30+,31+,32+,33+,34+/m1/s1
• InChI Key: LJRMCCIMYSLSCN-KWHXCHTJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₂O₁₁
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.35096247 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: 0.70

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
CHEMBL220	P22303	Acetylcholinesterase	98.26%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.27%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.41%	85.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	95.24%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.92%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.24%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.20%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.33%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.28%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.93%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.68%	99.23%
CHEMBL2581	P07339	Cathepsin D	85.43%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.12%	92.62%
CHEMBL226	P30542	Adenosine A1 receptor	84.38%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.11%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.58%	95.89%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.15%	97.53%
CHEMBL1914	P06276	Butyrylcholinesterase	81.11%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.90%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.53%	93.04%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.34%	100.00%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.02%	99.17%

Plants that contains it

• Solanum capsicoides

Cross-Links

• PubChem: 101130301
• LOTUS: LTS0268614
• wikiData: Q105152743