[(1S,2R,5R,6S,8R,9S,10R,17R,20R)-20-benzamido-9-[(1S)-1-(dimethylamino)ethyl]-1,6,10-trimethyl-18-oxapentacyclo[15.2.1.02,15.05,13.06,10]icosa-12,15-dien-8-yl] acetate

Details

• Internal ID: 3d91b046-2067-4cfc-864d-ef8ba1c77c31
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1S,2R,5R,6S,8R,9S,10R,17R,20R)-20-benzamido-9-[(1S)-1-(dimethylamino)ethyl]-1,6,10-trimethyl-18-oxapentacyclo[15.2.1.02,15.05,13.06,10]icosa-12,15-dien-8-yl] acetate
• SMILES (Canonical): CC(C1C(CC2(C1(CC=C3C2CCC4C(=CC5C(C4(CO5)C)NC(=O)C6=CC=CC=C6)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]5[C@@H]([C@]4(CO5)C)NC(=O)C6=CC=CC=C6)C3)C)C)OC(=O)C)N(C)C
• InChI: InChI=1S/C35H48N2O4/c1-21(37(6)7)30-29(41-22(2)38)19-35(5)27-14-13-26-25(17-24(27)15-16-34(30,35)4)18-28-31(33(26,3)20-40-28)36-32(39)23-11-9-8-10-12-23/h8-12,15,18,21,26-31H,13-14,16-17,19-20H2,1-7H3,(H,36,39)/t21-,26+,27+,28+,29+,30-,31-,33-,34+,35-/m0/s1
• InChI Key: LEZNRQJMGICGFC-ZQRJVKGGSA-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: 5.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.49%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.59%	90.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	95.16%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.98%	94.62%
CHEMBL5028	O14672	ADAM10	92.33%	97.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.85%	91.11%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	91.76%	94.23%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.15%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.06%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.20%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.17%	97.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.95%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.73%	99.17%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	83.64%	89.23%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.60%	95.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.67%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	82.64%	91.19%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.62%	94.97%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	82.01%	91.65%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.82%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.65%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.41%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.35%	91.07%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.26%	95.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.20%	100.00%

Plants that contains it

• Buxus hildebrandtii

Cross-Links

• PubChem: 163187506
• LOTUS: LTS0028120
• wikiData: Q104888631