[(5R,6R,7S,8R,11R,12S,14R,15S,16R)-5,14-diacetyloxy-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]methyl acetate

Details

• Internal ID: ae320c7d-245f-4fc0-b6f7-7c97edd1b367
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(5R,6R,7S,8R,11R,12S,14R,15S,16R)-5,14-diacetyloxy-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]methyl acetate
• SMILES (Canonical): CC(C1C(CC2(C1(CC=C3C2CCC4C(=CC(C(C4(C)COC(=O)C)NC(=O)C5=CC=CC=C5)OC(=O)C)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(=C[C@H]([C@@H]([C@@]4(C)COC(=O)C)NC(=O)C5=CC=CC=C5)OC(=O)C)C3)C)C)OC(=O)C)N(C)C
• InChI: InChI=1S/C39H54N2O7/c1-23(41(8)9)34-33(48-26(4)44)21-39(7)31-16-15-30-29(19-28(31)17-18-38(34,39)6)20-32(47-25(3)43)35(37(30,5)22-46-24(2)42)40-36(45)27-13-11-10-12-14-27/h10-14,17,20,23,30-35H,15-16,18-19,21-22H2,1-9H3,(H,40,45)/t23-,30+,31+,32+,33+,34-,35-,37-,38+,39-/m0/s1
• InChI Key: CNFYXWMKUWKEFW-CDYKTAJASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₄N₂O₇
• Molecular Weight: 662.90 g/mol
• Exact Mass: 662.39310207 g/mol
• Topological Polar Surface Area (TPSA): 111.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.77%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	98.28%	90.17%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	96.03%	91.65%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	95.55%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.99%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	92.57%	83.82%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	92.46%	94.23%
CHEMBL5028	O14672	ADAM10	91.44%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.99%	94.08%
CHEMBL2581	P07339	Cathepsin D	90.52%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.32%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.56%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.32%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	82.80%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.65%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.39%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.95%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.17%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.53%	99.23%

Plants that contains it

• Buxus sempervirens

Cross-Links

• PubChem: 102186307
• LOTUS: LTS0136226
• wikiData: Q104965735