1-[(3S,8S,9R,10R,12R,13S,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,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-8,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone

Details

• Internal ID: e31bc085-654f-4054-a566-5db42e17e78e
• 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,5R,6R)-5-[(2S,4S,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-8,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)(C(=O)C)O)C)O)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]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)O)C)C)C)O)OC)O
• InChI: InChI=1S/C42H68O16/c1-20-32(45)36(52-9)33(46)37(55-20)58-35-22(3)54-31(18-27(35)51-8)57-34-21(2)53-30(17-26(34)50-7)56-25-11-12-38(5)24(16-25)10-13-41(48)28(38)19-29(44)39(6)40(47,23(4)43)14-15-42(39,41)49/h10,20-22,25-37,44-49H,11-19H2,1-9H3/t20-,21-,22-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,42-/m1/s1
• InChI Key: WJGXGSSGIYXFES-HIFDNEORSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₈O₁₆
• Molecular Weight: 829.00 g/mol
• Exact Mass: 828.45073608 g/mol
• Topological Polar Surface Area (TPSA): 222.00 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	96.62%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.73%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.66%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.96%	100.00%
CHEMBL2581	P07339	Cathepsin D	89.21%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.47%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.36%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.57%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.39%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.10%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.30%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.83%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.50%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.02%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.53%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.39%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	81.28%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	81.27%	95.93%
CHEMBL255	P29275	Adenosine A2b receptor	81.24%	98.59%
CHEMBL5255	O00206	Toll-like receptor 4	80.56%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.55%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.08%	96.77%

Plants that contains it

• Marsdenia incisa

Cross-Links

• PubChem: 21581054
• LOTUS: LTS0069384
• wikiData: Q105306772