[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-12-benzoyloxy-4-[(2R)-2,3-dimethylbutanoyl]oxy-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate

Details

• Internal ID: 20fb7afa-f1c8-4630-af69-cb4f9a59a161
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
• IUPAC Name: [(1S,4S,5S,6R,9S,10R,11R,12S,14R)-12-benzoyloxy-4-[(2R)-2,3-dimethylbutanoyl]oxy-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate
• SMILES (Canonical): CC1CC2(C(C2(C)COC(=O)C3=CC=CC=C3)C4C=C(C(C5(C1(C4=O)C=C(C5OC(=O)C(C)C(C)C)C)O)O)CO)OC(=O)C6=CC=CC=C6
• SMILES (Isomeric): C[C@@H]1C[C@@]2([C@@H]([C@]2(C)COC(=O)C3=CC=CC=C3)[C@@H]4C=C([C@H]([C@]5([C@@]1(C4=O)C=C([C@@H]5OC(=O)[C@H](C)C(C)C)C)O)O)CO)OC(=O)C6=CC=CC=C6
• InChI: InChI=1S/C40H46O10/c1-22(2)25(5)34(44)49-33-23(3)18-38-24(4)19-39(50-36(46)27-15-11-8-12-16-27)30(29(32(38)43)17-28(20-41)31(42)40(33,38)47)37(39,6)21-48-35(45)26-13-9-7-10-14-26/h7-18,22,24-25,29-31,33,41-42,47H,19-21H2,1-6H3/t24-,25-,29+,30-,31-,33+,37+,38+,39+,40+/m1/s1
• InChI Key: DLRGKCVHPTULPW-KOENESGKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₆O₁₀
• Molecular Weight: 686.80 g/mol
• Exact Mass: 686.30909766 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 4.60

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
CHEMBL2996	Q05655	Protein kinase C delta	98.04%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.58%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.58%	90.17%
CHEMBL2581	P07339	Cathepsin D	95.47%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.31%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.23%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.47%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.83%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.65%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.27%	96.47%
CHEMBL4072	P07858	Cathepsin B	88.95%	93.67%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	87.00%	94.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.54%	82.69%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.48%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.22%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.60%	93.99%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.29%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.03%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.06%	95.50%
CHEMBL4208	P20618	Proteasome component C5	81.47%	90.00%
CHEMBL5028	O14672	ADAM10	81.10%	97.50%

Plants that contains it

• Euphorbia esula

Cross-Links

• PubChem: 162979341
• LOTUS: LTS0161335
• wikiData: Q104984589