(2S,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 1c83a2e0-6755-4626-847f-bb8401f40828
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C)C(C)C
• SMILES (Isomeric): CC[C@H](CC[C@@H](C)[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]([C@H](O5)C(=O)O)O)O)O)C)C)C(C)C
• InChI: InChI=1S/C35H58O7/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(14-16-34(22,5)27(24)15-17-35(25,26)6)41-33-30(38)28(36)29(37)31(42-33)32(39)40/h10,19-21,23-31,33,36-38H,7-9,11-18H2,1-6H3,(H,39,40)/t20-,21-,23+,24+,25-,26+,27+,28+,29+,30-,31+,33-,34+,35-/m1/s1
• InChI Key: REARGUUVUPUXPW-KDVCRYPISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₈O₇
• Molecular Weight: 590.80 g/mol
• Exact Mass: 590.41825418 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 8.00

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	97.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.08%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.76%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.81%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.16%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.06%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.00%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.98%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.92%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.72%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.58%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.27%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.40%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.12%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.53%	99.17%
CHEMBL240	Q12809	HERG	84.06%	89.76%
CHEMBL5028	O14672	ADAM10	83.64%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	83.64%	95.93%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.16%	90.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.96%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.69%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.55%	94.62%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.29%	85.31%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.18%	92.62%

Plants that contains it

• Helichrysum arenarium
• Oryza sativa
• Senecio bonariensis

Cross-Links

• PubChem: 15104526
• LOTUS: LTS0121622
• wikiData: Q105234604