3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Details

• Internal ID: 2724e2b6-a354-4801-8748-cd81a2bca5b4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES (Canonical): CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)COC6C(C(C(C(O6)CO)O)O)O)O
• SMILES (Isomeric): C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
• InChI: InChI=1S/C29H44O11/c1-26-6-3-18-19(29(26,37)9-5-17(26)15-10-21(32)38-13-15)4-8-28(36)11-16(31)2-7-27(18,28)14-39-25-24(35)23(34)22(33)20(12-30)40-25/h10,16-20,22-25,30-31,33-37H,2-9,11-14H2,1H3/t16-,17+,18-,19+,20+,22+,23-,24+,25+,26+,27-,28-,29-/m0/s1
• InChI Key: KJWPQMICCIJXJF-BETXHDQMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₁₁
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.28836222 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: -1.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.80%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.27%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.89%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.30%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.62%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.68%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.65%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.25%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	88.43%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.75%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.83%	96.21%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.34%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.66%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	84.51%	92.50%
CHEMBL4208	P20618	Proteasome component C5	84.47%	90.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.12%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.81%	97.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.74%	93.04%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.06%	94.00%
CHEMBL1871	P10275	Androgen Receptor	80.60%	96.43%

Plants that contains it

• Antiaris toxicaria

Cross-Links

• PubChem: 73347665
• LOTUS: LTS0207110
• wikiData: Q105142009