[(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate

Details

• Internal ID: ee1947d9-16fd-43f8-9084-f86cb7704047
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate
• SMILES (Canonical): CC(C1C(CC2(C1(CC=C3C2CCC4C(=CCC(C4(C)C)NC(=O)C5=CC=CC=C5)C3)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]4C(=CC[C@@H](C4(C)C)NC(=O)C5=CC=CC=C5)C3)C)C)OC(=O)C)N(C)C
• InChI: InChI=1S/C35H50N2O3/c1-22(37(7)8)31-29(40-23(2)38)21-35(6)28-16-15-27-25(20-26(28)18-19-34(31,35)5)14-17-30(33(27,3)4)36-32(39)24-12-10-9-11-13-24/h9-14,18,22,27-31H,15-17,19-21H2,1-8H3,(H,36,39)/t22-,27+,28+,29+,30-,31-,34+,35-/m0/s1
• InChI Key: MWRHXXJGCFEZJP-JMVPJNHPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₀N₂O₃
• Molecular Weight: 546.80 g/mol
• Exact Mass: 546.38214346 g/mol
• Topological Polar Surface Area (TPSA): 58.60 Ų
• XlogP: 6.70

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
CHEMBL4040	P28482	MAP kinase ERK2	98.34%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.80%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.58%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.15%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.54%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.43%	94.08%
CHEMBL2581	P07339	Cathepsin D	90.35%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.39%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	89.25%	91.19%
CHEMBL5028	O14672	ADAM10	88.90%	97.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	87.68%	94.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.91%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.07%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.38%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.97%	95.89%
CHEMBL4072	P07858	Cathepsin B	82.51%	93.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.34%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.31%	97.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.16%	96.47%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.03%	89.67%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.03%	94.97%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	81.86%	91.65%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.33%	100.00%

Plants that contains it

• Buxus sempervirens

Cross-Links

• PubChem: 14286097
• LOTUS: LTS0166697
• wikiData: Q105173744