[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate

Details

• Internal ID: 5d1b95d7-d387-408d-8e5d-791a5e4318ef
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C9=CN=CC=C9)C)C)C)C)OC)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H](C[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]4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C9=CN=CC=C9)C)C)C)C)OC)O
• InChI: InChI=1S/C55H83NO19/c1-28-46(58)36(63-8)22-43(67-28)73-48-30(3)69-45(24-38(48)65-10)75-49-31(4)70-44(25-39(49)66-11)74-47-29(2)68-42(23-37(47)64-9)71-35-15-16-51(6)34(21-35)14-17-54(61)40(51)26-41(72-50(59)33-13-12-20-56-27-33)52(7)53(60,32(5)57)18-19-55(52,54)62/h12-14,20,27-31,35-49,58,60-62H,15-19,21-26H2,1-11H3/t28-,29+,30+,31+,35-,36-,37-,38+,39-,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,51-,52+,53+,54-,55+/m0/s1
• InChI Key: ZANZUZKNPKKTQM-CPYDGAJJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₃NO₁₉
• Molecular Weight: 1062.20 g/mol
• Exact Mass: 1061.55592942 g/mol
• Topological Polar Surface Area (TPSA): 248.00 Ų
• XlogP: 2.50

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	97.97%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.08%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	94.52%	91.07%
CHEMBL2581	P07339	Cathepsin D	92.59%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.11%	99.23%
CHEMBL2243	O00519	Anandamide amidohydrolase	92.01%	97.53%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.89%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	91.28%	98.59%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.13%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	90.63%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.47%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.80%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.58%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.21%	97.33%
CHEMBL226	P30542	Adenosine A1 receptor	88.23%	95.93%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.42%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.16%	91.11%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	84.86%	96.39%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.53%	92.94%
CHEMBL2996	Q05655	Protein kinase C delta	84.47%	97.79%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.40%	83.00%
CHEMBL5028	O14672	ADAM10	83.42%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.80%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.37%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.68%	92.62%

Plants that contains it

• Orthosia guilleminiana

Cross-Links

• PubChem: 162853172
• LOTUS: LTS0082420
• wikiData: Q105369964