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

Details

• Internal ID: 2624652b-fb45-48f2-ad4c-0363a698695f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2R,3S,4S,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-4-ol
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CCC4(C5CCC6(C(CCC6(C5CC=C4C3)O)C(C)O)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]2O)O[C@H]3CC[C@@]4([C@H]5CC[C@@]6([C@H](CC[C@@]6([C@@H]5CC=C4C3)O)[C@H](C)O)C)C)C)OC)O
• InChI: InChI=1S/C34H56O9/c1-18(35)23-11-14-34(38)25-8-7-21-15-22(9-12-32(21,4)24(25)10-13-33(23,34)5)42-28-16-26(36)31(20(3)41-28)43-29-17-27(39-6)30(37)19(2)40-29/h7,18-20,22-31,35-38H,8-17H2,1-6H3/t18-,19+,20+,22-,23+,24-,25+,26-,27-,28-,29-,30+,31+,32-,33+,34-/m0/s1
• InChI Key: FCZFGBTYSWHVDC-FCYRYTBPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₆O₉
• Molecular Weight: 608.80 g/mol
• Exact Mass: 608.39243336 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 3.20

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	98.88%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.33%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.33%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.24%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.61%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.72%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.48%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.14%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.89%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	89.12%	95.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.83%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.68%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.45%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.82%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.75%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.75%	86.33%
CHEMBL1914	P06276	Butyrylcholinesterase	83.23%	95.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.82%	100.00%
CHEMBL4208	P20618	Proteasome component C5	82.71%	90.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.19%	95.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.02%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.77%	94.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.47%	91.03%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.29%	97.33%

Plants that contains it

• Hemidesmus indicus

Cross-Links

• PubChem: 102014181
• LOTUS: LTS0066176
• wikiData: Q104993455