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

Details

• Internal ID: ac790010-e555-4224-a5df-82d502bcd023
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
• IUPAC Name: [(1S,4S,5R,6R,9R,10R,12R,14R)-6-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[(2-aminobenzoyl)amino]benzoate
• SMILES (Canonical): CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4OC(=O)C5=CC=CC=C5NC(=O)C6=CC=CC=C6N)C)O)OC(=O)C)COC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C5=CC=CC=C5NC(=O)C6=CC=CC=C6N)C)O)OC(=O)C)COC(=O)C
• InChI: InChI=1S/C38H42N2O9/c1-19-17-37-20(2)15-27-30(36(27,5)6)26(31(37)43)16-23(18-47-21(3)41)33(48-22(4)42)38(37,46)32(19)49-35(45)25-12-8-10-14-29(25)40-34(44)24-11-7-9-13-28(24)39/h7-14,16-17,20,26-27,30,32-33,46H,15,18,39H2,1-6H3,(H,40,44)/t20-,26-,27-,30+,32+,33-,37+,38-/m1/s1
• InChI Key: IGUIWIBWQPMETF-UVXGINEGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₂N₂O₉
• Molecular Weight: 670.70 g/mol
• Exact Mass: 670.28903092 g/mol
• Topological Polar Surface Area (TPSA): 171.00 Ų
• XlogP: 4.30

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	99.76%	95.00%
CHEMBL2996	Q05655	Protein kinase C delta	98.72%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.59%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	98.23%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	97.08%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.57%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.39%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.92%	95.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.02%	81.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.81%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	87.49%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.28%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.01%	97.36%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.65%	89.34%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.51%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.24%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.46%	99.23%
CHEMBL5028	O14672	ADAM10	84.93%	97.50%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.81%	96.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.38%	93.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.05%	96.47%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.35%	95.71%
CHEMBL2581	P07339	Cathepsin D	80.63%	98.95%

Plants that contains it

• Euphorbia cornigera

Cross-Links

• PubChem: 163185418
• LOTUS: LTS0203544
• wikiData: Q105112816