(2R,3R,4S,5S)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: afaac415-596b-4538-aa7b-c6d3b2839335
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3R,4S,5S)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(CO6)O)O)O)O)C)C)OC17CCC(=C)CO7
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O[C@@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)C)C)O[C@]17CCC(=C)CO7
• InChI: InChI=1S/C32H48O8/c1-16-7-10-32(38-14-16)17(2)26-24(40-32)13-22-20-6-5-18-11-19(39-29-28(36)27(35)23(33)15-37-29)12-25(34)31(18,4)21(20)8-9-30(22,26)3/h5,17,19-29,33-36H,1,6-15H2,2-4H3/t17-,19+,20+,21-,22-,23-,24-,25+,26-,27-,28+,29+,30-,31-,32+/m0/s1
• InChI Key: RPKCWNFDGDZHCG-CAPQDNLNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₈O₈
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.33491849 g/mol
• Topological Polar Surface Area (TPSA): 118.00 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	97.81%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.20%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.93%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.64%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	90.78%	95.93%
CHEMBL1914	P06276	Butyrylcholinesterase	89.71%	95.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.37%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.15%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.14%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.91%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.04%	94.75%
CHEMBL325	Q13547	Histone deacetylase 1	85.96%	95.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.91%	95.89%
CHEMBL5028	O14672	ADAM10	85.90%	97.50%
CHEMBL1871	P10275	Androgen Receptor	85.77%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.78%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.73%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.01%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.96%	86.33%

Plants that contains it

• Dracaena cochinchinensis

Cross-Links

• PubChem: 162997345
• LOTUS: LTS0042645
• wikiData: Q105242743