(1R,4R,5R,7R,9R,10S,13R,15S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Details

• Internal ID: f197193e-6190-4246-bfe5-731552e6522d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (1R,4R,5R,7R,9R,10S,13R,15S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• SMILES (Canonical): CC(C)CC(=O)OC1C(C(C(OC1OC2CC(C3CCC45CC(CCC4C3(C2)C)C(=C)C5O)C(=O)O)CO)O)O
• SMILES (Isomeric): CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)O)O
• InChI: InChI=1S/C30H46O10/c1-14(2)9-22(32)40-25-24(34)23(33)20(13-31)39-28(25)38-17-10-18(27(36)37)19-7-8-30-11-16(15(3)26(30)35)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33-35H,3,5-13H2,1-2,4H3,(H,36,37)/t16-,17-,18-,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-/m1/s1
• InChI Key: URLHCYXPUZJWEJ-QLKRWLHJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₁₀
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.30909766 g/mol
• Topological Polar Surface Area (TPSA): 163.00 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	98.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.95%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.74%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.82%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	93.69%	95.93%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.14%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.72%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.16%	98.95%
CHEMBL237	P41145	Kappa opioid receptor	91.90%	98.10%
CHEMBL221	P23219	Cyclooxygenase-1	91.18%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	89.94%	97.79%
CHEMBL5255	O00206	Toll-like receptor 4	89.52%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.50%	95.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.91%	96.47%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.07%	96.21%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	84.31%	94.97%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.08%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.96%	82.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.93%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.64%	94.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.25%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.86%	96.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.47%	96.61%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.24%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.97%	95.89%
CHEMBL5028	O14672	ADAM10	80.95%	97.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.84%	92.32%

Plants that contains it

• Xanthium spinosum

Cross-Links

• PubChem: 21721775
• LOTUS: LTS0097470
• wikiData: Q105277828