(2R,3R,4S,5R,6R)-2-[[(1S,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 4b9b0a9d-41c5-4bc7-bd9c-7a5261e3ebe7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[[(1S,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CC=C6C4(C3O)C)(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)O2)C(C)(C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC=C6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)O2)C(C)(C)O
• InChI: InChI=1S/C36H56O10/c1-17-14-18-27(31(4,5)42)46-36(45-18)26(17)32(6)12-13-35-16-34(35)11-10-22(44-28-25(40)24(39)23(38)19(15-37)43-28)30(2,3)20(34)8-9-21(35)33(32,7)29(36)41/h9,17-20,22-29,37-42H,8,10-16H2,1-7H3/t17-,18-,19-,20+,22+,23+,24+,25-,26-,27+,28+,29-,32-,33-,34-,35+,36+/m1/s1
• InChI Key: JQSWONSGJKJQOF-IYZKNPQJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₆O₁₀
• Molecular Weight: 648.80 g/mol
• Exact Mass: 648.38734798 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: 2.90

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.16%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.18%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.08%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	95.07%	96.95%
CHEMBL2996	Q05655	Protein kinase C delta	90.67%	97.79%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.71%	97.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.53%	93.04%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.77%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.70%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.63%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.58%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.31%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.26%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.57%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.96%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.94%	94.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.80%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.35%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.22%	97.21%
CHEMBL1871	P10275	Androgen Receptor	80.11%	96.43%

Plants that contains it

• Actaea simplex

Cross-Links

• PubChem: 102600397
• LOTUS: LTS0172346
• wikiData: Q105133654