[(1S,4S,5R,6R,9R,10R,12R,14R)-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[(2-aminobenzoyl)amino]benzoate

Details

• Internal ID: 29afc4b0-d264-42d1-bee5-3f855ee97783
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
• IUPAC Name: [(1S,4S,5R,6R,9R,10R,12R,14R)-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[(2-aminobenzoyl)amino]benzoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)COC(=O)C)OC(=O)C5=CC=CC=C5NC(=O)C6=CC=CC=C6N)O)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)COC(=O)C)OC(=O)C5=CC=CC=C5NC(=O)C6=CC=CC=C6N)O)C
• InChI: InChI=1S/C41H46N2O9/c1-8-21(2)37(47)51-34-22(3)19-40-23(4)17-29-32(39(29,6)7)28(33(40)45)18-25(20-50-24(5)44)35(41(34,40)49)52-38(48)27-14-10-12-16-31(27)43-36(46)26-13-9-11-15-30(26)42/h8-16,18-19,23,28-29,32,34-35,49H,17,20,42H2,1-7H3,(H,43,46)/b21-8-/t23-,28-,29-,32+,34+,35-,40+,41-/m1/s1
• InChI Key: YCXYHLWDDVNMPL-PRVCWMRLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₆N₂O₉
• Molecular Weight: 710.80 g/mol
• Exact Mass: 710.32033105 g/mol
• Topological Polar Surface Area (TPSA): 171.00 Ų
• XlogP: 5.50

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
CHEMBL1914	P06276	Butyrylcholinesterase	99.66%	95.00%
CHEMBL221	P23219	Cyclooxygenase-1	98.87%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.37%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	97.94%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.56%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.36%	82.69%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.80%	89.34%
CHEMBL240	Q12809	HERG	94.91%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.38%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.17%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.82%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.54%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.15%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.82%	93.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.54%	97.36%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.39%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	86.54%	91.19%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.09%	81.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.11%	94.45%
CHEMBL5028	O14672	ADAM10	84.29%	97.50%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.06%	96.67%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.34%	87.67%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.31%	96.47%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.15%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	80.95%	94.73%

Plants that contains it

• Euphorbia cornigera

Cross-Links

• PubChem: 163187203
• LOTUS: LTS0135074
• wikiData: Q105346585