[11-Ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-(2-methylbutanoyloxy)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-amino-2-methyl-4-oxobutanoyl)amino]benzoate

Details

• Internal ID: d23b603f-248d-4cc2-916c-106f09207ba7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: [11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-(2-methylbutanoyloxy)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-amino-2-methyl-4-oxobutanoyl)amino]benzoate
• InChI: InChI=1S/C41H59N3O11/c1-8-21(3)35(47)55-31-24-17-25-30(31)39(49,18-27(24)51-5)41(50)33(53-7)32-38(15-14-28(52-6)40(25,32)37(41)44(9-2)19-38)20-54-36(48)23-12-10-11-13-26(23)43-34(46)22(4)16-29(42)45/h10-13,21-22,24-25,27-28,30-33,37,49-50H,8-9,14-20H2,1-7H3,(H2,42,45)(H,43,46)
• InChI Key: AZHOXLAQVUZTSD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₉N₃O₁₁
• Molecular Weight: 769.90 g/mol
• Exact Mass: 769.41495971 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 12
• H-Bond Donor: 4
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5573	55.73%
Caco-2	-	0.8470	84.70%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4093	40.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8490	84.90%
OATP1B3 inhibitior	+	0.9349	93.49%
MATE1 inhibitior	-	0.8046	80.46%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9452	94.52%
P-glycoprotein inhibitior	+	0.7733	77.33%
P-glycoprotein substrate	+	0.8139	81.39%
CYP3A4 substrate	+	0.7411	74.11%
CYP2C9 substrate	-	0.6024	60.24%
CYP2D6 substrate	-	0.8131	81.31%
CYP3A4 inhibition	-	0.7030	70.30%
CYP2C9 inhibition	-	0.8824	88.24%
CYP2C19 inhibition	-	0.8991	89.91%
CYP2D6 inhibition	-	0.8545	85.45%
CYP1A2 inhibition	-	0.9068	90.68%
CYP2C8 inhibition	+	0.8186	81.86%
CYP inhibitory promiscuity	-	0.9549	95.49%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6216	62.16%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9177	91.77%
Skin irritation	-	0.7756	77.56%
Skin corrosion	-	0.9366	93.66%
Ames mutagenesis	-	0.6740	67.40%
Human Ether-a-go-go-Related Gene inhibition	-	0.4143	41.43%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5273	52.73%
skin sensitisation	-	0.8783	87.83%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.7633	76.33%
Acute Oral Toxicity (c)	III	0.5823	58.23%
Estrogen receptor binding	+	0.8232	82.32%
Androgen receptor binding	+	0.7754	77.54%
Thyroid receptor binding	+	0.5565	55.65%
Glucocorticoid receptor binding	+	0.7822	78.22%
Aromatase binding	+	0.7129	71.29%
PPAR gamma	+	0.7816	78.16%
Honey bee toxicity	-	0.6965	69.65%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8821	88.21%

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	99.75%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	98.01%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.82%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.91%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.65%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.35%	82.69%
CHEMBL2581	P07339	Cathepsin D	92.43%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.47%	97.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.30%	89.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.39%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	90.33%	95.93%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.69%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	88.64%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.09%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	88.06%	97.79%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.35%	93.03%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	86.33%	92.67%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.28%	97.21%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	86.11%	88.42%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.40%	93.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.35%	96.47%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.68%	96.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.60%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.44%	86.33%
CHEMBL5028	O14672	ADAM10	84.39%	97.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.53%	96.61%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.31%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.20%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.62%	85.14%
CHEMBL299	P17252	Protein kinase C alpha	82.15%	98.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.09%	96.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.68%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.44%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.83%	94.00%

Plants that contains it

• Delphinium giraldii

Cross-Links

• PubChem: 73802870
• LOTUS: LTS0115116
• wikiData: Q104921694