4-[2-[(4-Acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methoxycarbonyl]anilino]-2-methyl-4-oxobutanoic acid

Details

• Internal ID: f8a6fca2-8d11-4547-897b-57cda1efd5bb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: 4-[2-[(4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methoxycarbonyl]anilino]-2-methyl-4-oxobutanoic acid
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CC(C)C(=O)O
• SMILES (Isomeric): CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CC(C)C(=O)O
• InChI: InChI=1S/C38H52N2O12/c1-7-40-17-35(18-51-33(45)21-10-8-9-11-24(21)39-27(42)14-19(2)32(43)44)13-12-26(49-5)37-23-15-22-25(48-4)16-36(46,28(23)29(22)52-20(3)41)38(47,34(37)40)31(50-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,46-47H,7,12-18H2,1-6H3,(H,39,42)(H,43,44)
• InChI Key: VGMZBNRZEBRQAU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₂N₂O₁₂
• Molecular Weight: 728.80 g/mol
• Exact Mass: 728.35202510 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 12
• H-Bond Donor: 4
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5763	57.63%
Caco-2	-	0.8509	85.09%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5274	52.74%
OATP2B1 inhibitior	-	0.7170	71.70%
OATP1B1 inhibitior	+	0.8461	84.61%
OATP1B3 inhibitior	+	0.9314	93.14%
MATE1 inhibitior	-	0.8646	86.46%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9593	95.93%
P-glycoprotein inhibitior	+	0.7662	76.62%
P-glycoprotein substrate	+	0.7662	76.62%
CYP3A4 substrate	+	0.7358	73.58%
CYP2C9 substrate	+	0.5977	59.77%
CYP2D6 substrate	-	0.8238	82.38%
CYP3A4 inhibition	-	0.7493	74.93%
CYP2C9 inhibition	-	0.8710	87.10%
CYP2C19 inhibition	-	0.9050	90.50%
CYP2D6 inhibition	-	0.8652	86.52%
CYP1A2 inhibition	-	0.9138	91.38%
CYP2C8 inhibition	+	0.8190	81.90%
CYP inhibitory promiscuity	-	0.9341	93.41%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6416	64.16%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9189	91.89%
Skin irritation	-	0.7783	77.83%
Skin corrosion	-	0.9381	93.81%
Ames mutagenesis	-	0.6940	69.40%
Human Ether-a-go-go-Related Gene inhibition	-	0.4115	41.15%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.6492	64.92%
skin sensitisation	-	0.8851	88.51%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.6467	64.67%
Acute Oral Toxicity (c)	III	0.5997	59.97%
Estrogen receptor binding	+	0.8397	83.97%
Androgen receptor binding	+	0.7744	77.44%
Thyroid receptor binding	+	0.5446	54.46%
Glucocorticoid receptor binding	+	0.7564	75.64%
Aromatase binding	+	0.7067	70.67%
PPAR gamma	+	0.7488	74.88%
Honey bee toxicity	-	0.6816	68.16%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9143	91.43%

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	99.60%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	98.43%	90.17%
CHEMBL2581	P07339	Cathepsin D	94.02%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.39%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.31%	94.45%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	93.00%	92.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.50%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.78%	82.69%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.45%	94.08%
CHEMBL340	P08684	Cytochrome P450 3A4	90.58%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.48%	97.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.02%	97.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.10%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.09%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.76%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.95%	89.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.40%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.09%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.17%	96.47%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.63%	96.38%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.32%	96.67%
CHEMBL226	P30542	Adenosine A1 receptor	85.05%	95.93%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.67%	93.03%
CHEMBL5028	O14672	ADAM10	84.12%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.12%	95.56%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	83.94%	91.65%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.62%	96.00%
CHEMBL1914	P06276	Butyrylcholinesterase	80.68%	95.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.56%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.34%	95.17%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	80.15%	85.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.13%	95.89%

Plants that contains it

• Delphinium umbrosum

Cross-Links

• PubChem: 162994399
• LOTUS: LTS0042655
• wikiData: Q105285911