methyl (1R,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-9-methyl-9-[(1E,3E)-4-methyl-5-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypenta-1,3-dienyl]-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-4-ene-4-carboxylate

Details

• Internal ID: 286aad1f-6e1c-4114-9823-c45bba4623f6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: methyl (1R,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-9-methyl-9-[(1E,3E)-4-methyl-5-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypenta-1,3-dienyl]-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-4-ene-4-carboxylate
• SMILES (Canonical): CC(=CC=CC1(C2CCC3(C2(CC=C(C(C3)O)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CC=C([C@@H](C3)O)C(=O)OC)OC(=O)C)C(=O)O1)C)/C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• InChI: InChI=1S/C29H38O14/c1-14(23(36)41-25-22(35)21(34)20(33)18(13-30)40-25)6-5-9-27(3)19-8-10-28(26(38)43-27)12-17(32)16(24(37)39-4)7-11-29(19,28)42-15(2)31/h5-7,9,17-22,25,30,32-35H,8,10-13H2,1-4H3/b9-5+,14-6+/t17-,18-,19+,20-,21+,22-,25+,27-,28+,29+/m1/s1
• InChI Key: YCULWXORRYUUAK-OSXNYERISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₈O₁₄
• Molecular Weight: 610.60 g/mol
• Exact Mass: 610.22615588 g/mol
• Topological Polar Surface Area (TPSA): 216.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.19%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.75%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.61%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.79%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.63%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.68%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.67%	85.14%
CHEMBL2581	P07339	Cathepsin D	87.45%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.87%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.97%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.45%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.02%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.46%	97.25%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.44%	94.80%
CHEMBL5255	O00206	Toll-like receptor 4	84.34%	92.50%
CHEMBL2996	Q05655	Protein kinase C delta	83.66%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.48%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.96%	99.23%
CHEMBL5028	O14672	ADAM10	82.84%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.56%	95.89%
CHEMBL4208	P20618	Proteasome component C5	82.15%	90.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.58%	96.61%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.39%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.85%	96.90%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.34%	97.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.04%	93.00%

Plants that contains it

• Larix kaempferi

Cross-Links

• PubChem: 44421294
• LOTUS: LTS0191124
• wikiData: Q105346501