(2S,3R,4S,5S)-2-[[(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

Details

• Internal ID: 8c94502a-9ef1-4167-b0e4-6eb44171c014
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2S,3R,4S,5S)-2-[[(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(CO5)O)O)O)C)C)O
• SMILES (Isomeric): C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)C)C)O
• InChI: InChI=1S/C26H42O6/c1-14(27)18-6-7-19-17-5-4-15-12-16(32-24-23(30)22(29)21(28)13-31-24)8-10-25(15,2)20(17)9-11-26(18,19)3/h4,14,16-24,27-30H,5-13H2,1-3H3/t14-,16-,17-,18+,19-,20-,21-,22-,23+,24-,25-,26+/m0/s1
• InChI Key: YFIOFUXOTTZTHS-OAAXGKTJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₂O₆
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.29813906 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 2.80

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	98.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.18%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.89%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.45%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.54%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	93.50%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.87%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.88%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.35%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.88%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.39%	97.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.02%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.94%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.78%	90.71%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.06%	92.88%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.18%	92.62%

Plants that contains it

• Brucea javanica

Cross-Links

• PubChem: 163085507
• LOTUS: LTS0068018
• wikiData: Q105347606