[(1S,6R,7S,8R,10S,11R,14S,15S,16S)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-8-yl] acetate

Details

• Internal ID: a99a81f9-d052-4032-90ba-0a7160ff10f3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1S,6R,7S,8R,10S,11R,14S,15S,16S)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-8-yl] acetate
• SMILES (Canonical): CC(C1C(CC2(C1(CC=C3C2CCC4C5(COC4(C3)C=CC5NC(=O)C6=CC=CC=C6)C)C)C)OC(=O)C)N(C)C
• SMILES (Isomeric): C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@H]2CC[C@H]4[C@@]5(CO[C@@]4(C3)C=C[C@@H]5NC(=O)C6=CC=CC=C6)C)C)C)OC(=O)C)N(C)C
• InChI: InChI=1S/C35H48N2O4/c1-22(37(6)7)30-27(41-23(2)38)20-34(5)26-13-14-28-32(3)21-40-35(28,19-25(26)15-17-33(30,34)4)18-16-29(32)36-31(39)24-11-9-8-10-12-24/h8-12,15-16,18,22,26-30H,13-14,17,19-21H2,1-7H3,(H,36,39)/t22-,26+,27+,28-,29-,30-,32-,33+,34-,35+/m0/s1
• InChI Key: KJENSRFCLYHWHZ-GFCZYIHWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₈N₂O₄
• Molecular Weight: 560.80 g/mol
• Exact Mass: 560.36140802 g/mol
• Topological Polar Surface Area (TPSA): 67.90 Ų
• XlogP: 5.40

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
CHEMBL221	P23219	Cyclooxygenase-1	98.52%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.92%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.04%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.80%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.55%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	89.32%	91.49%
CHEMBL205	P00918	Carbonic anhydrase II	89.25%	98.44%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.86%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.82%	94.62%
CHEMBL5028	O14672	ADAM10	88.73%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	88.02%	91.19%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.53%	94.08%
CHEMBL4072	P07858	Cathepsin B	86.97%	93.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.97%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.70%	96.47%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	86.30%	91.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.29%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.67%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.36%	97.14%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.70%	94.23%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.09%	89.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.59%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.37%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.81%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.69%	95.71%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.44%	87.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.61%	100.00%
CHEMBL268	P43235	Cathepsin K	80.19%	96.85%

Plants that contains it

• Buxus hildebrandtii

Cross-Links

• PubChem: 162916813
• LOTUS: LTS0035262
• wikiData: Q104888443