1-[(3S,8S,9R,10R,12R,13S,14R,17S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,12,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

Details

• Internal ID: 9f5be6f4-7383-465e-88cb-7aa136cdbc88
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 1-[(3S,8S,9R,10R,12R,13S,14R,17S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,12,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4O)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)C(=O)C)C)O)C)C)C)C)O)OC)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@H](CC[C@@]8([C@@]7(CC=C6C5)O)O)C(=O)C)C)O)C)C)C)C)O)OC)O
• InChI: InChI=1S/C48H78O18/c1-22(49)29-13-16-48(55)46(29,7)34(51)21-33-45(6)14-12-28(17-27(45)11-15-47(33,48)54)63-35-18-30(50)40(24(3)59-35)64-36-19-31(56-8)41(25(4)60-36)65-37-20-32(57-9)42(26(5)61-37)66-44-39(53)43(58-10)38(52)23(2)62-44/h11,23-26,28-44,50-55H,12-21H2,1-10H3/t23-,24-,25-,26-,28+,29-,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48-/m1/s1
• InChI Key: IYMUDNGCGSOKTA-QFTUFOIYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₈
• Molecular Weight: 943.10 g/mol
• Exact Mass: 942.51881563 g/mol
• Topological Polar Surface Area (TPSA): 240.00 Ų
• XlogP: 0.60

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	97.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.72%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.08%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.84%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.62%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.93%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.08%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.39%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.21%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.29%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.17%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.23%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.17%	95.89%
CHEMBL5028	O14672	ADAM10	82.55%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.33%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.51%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.29%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.23%	97.25%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.14%	100.00%

Plants that contains it

• Asclepias incarnata

Cross-Links

• PubChem: 10677319
• LOTUS: LTS0218614
• wikiData: Q105122829