[(1R,4R,5R,6R,9R,10S,13R,14R,15R)-5-formyl-6,14-dihydroxy-9-methyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

Details

• Internal ID: 3d406a20-38cb-417d-a843-1a8936e3d9cc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [(1R,4R,5R,6R,9R,10S,13R,14R,15R)-5-formyl-6,14-dihydroxy-9-methyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
• SMILES (Canonical): CC(=O)OC1C23CCC4C(C(CCC4(C2CCC(C3)C1(COC5C(C(C(C(O5)CO)O)O)O)O)C)O)C=O
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@@]23CC[C@@H]4[C@H]([C@@H](CC[C@]4([C@@H]2CC[C@H](C3)[C@]1(CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)O)C=O
• InChI: InChI=1S/C27H42O11/c1-13(30)37-24-26-8-5-16-15(10-28)17(31)6-7-25(16,2)19(26)4-3-14(9-26)27(24,35)12-36-23-22(34)21(33)20(32)18(11-29)38-23/h10,14-24,29,31-35H,3-9,11-12H2,1-2H3/t14-,15-,16-,17-,18-,19+,20-,21+,22-,23-,24-,25-,26-,27+/m1/s1
• InChI Key: VTTMFDBPZUELBX-DBSFXJDKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂O₁₁
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.27271215 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 0.00

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	98.09%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.78%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.66%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.66%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.90%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.71%	95.50%
CHEMBL237	P41145	Kappa opioid receptor	90.29%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.10%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.40%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.45%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	86.42%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.20%	94.33%
CHEMBL233	P35372	Mu opioid receptor	84.08%	97.93%
CHEMBL340	P08684	Cytochrome P450 3A4	83.70%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.60%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.30%	91.24%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.06%	95.83%
CHEMBL5028	O14672	ADAM10	82.34%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.26%	93.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.66%	92.86%
CHEMBL259	P32245	Melanocortin receptor 4	81.51%	95.38%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.25%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.20%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.00%	98.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.83%	89.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.74%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.62%	86.33%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.44%	96.33%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.03%	82.50%

Plants that contains it

• Diplospora dubia

Cross-Links

• PubChem: 162978028
• LOTUS: LTS0212288
• wikiData: Q105292998