(11-Ethyl-4,8,16-trihydroxy-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl) acetate

Details

• Internal ID: 2e2d555b-d015-42a4-a501-efaa68b3a975
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: (11-ethyl-4,8,16-trihydroxy-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl) acetate
• InChI: InChI=1S/C24H37NO6/c1-5-25-10-22(3)7-6-15(27)24-13-8-12-14(30-4)9-23(29,16(13)18(12)28)17(21(24)25)19(20(22)24)31-11(2)26/h12-21,27-29H,5-10H2,1-4H3
• InChI Key: GXTJODKPOCPQKO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₇NO₆
• Molecular Weight: 435.60 g/mol
• Exact Mass: 435.26208790 g/mol
• Topological Polar Surface Area (TPSA): 99.50 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.79
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7162	71.62%
Caco-2	-	0.5902	59.02%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.6523	65.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9247	92.47%
OATP1B3 inhibitior	+	0.9396	93.96%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6972	69.72%
P-glycoprotein inhibitior	-	0.8074	80.74%
P-glycoprotein substrate	+	0.6129	61.29%
CYP3A4 substrate	+	0.7126	71.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7413	74.13%
CYP3A4 inhibition	-	0.9499	94.99%
CYP2C9 inhibition	-	0.9059	90.59%
CYP2C19 inhibition	-	0.9139	91.39%
CYP2D6 inhibition	-	0.9481	94.81%
CYP1A2 inhibition	-	0.9182	91.82%
CYP2C8 inhibition	-	0.5849	58.49%
CYP inhibitory promiscuity	-	0.9660	96.60%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6168	61.68%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9389	93.89%
Skin irritation	-	0.7667	76.67%
Skin corrosion	-	0.9350	93.50%
Ames mutagenesis	-	0.5970	59.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3861	38.61%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.5287	52.87%
skin sensitisation	-	0.8725	87.25%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.7260	72.60%
Acute Oral Toxicity (c)	III	0.3806	38.06%
Estrogen receptor binding	+	0.7113	71.13%
Androgen receptor binding	+	0.6449	64.49%
Thyroid receptor binding	+	0.6191	61.91%
Glucocorticoid receptor binding	+	0.5401	54.01%
Aromatase binding	+	0.5642	56.42%
PPAR gamma	+	0.5734	57.34%
Honey bee toxicity	-	0.6538	65.38%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5545	55.45%
Fish aquatic toxicity	-	0.4213	42.13%

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	99.74%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.03%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	97.82%	95.58%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.43%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.29%	94.45%
CHEMBL204	P00734	Thrombin	95.61%	96.01%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.56%	96.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.31%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.55%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	91.25%	94.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.10%	91.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.60%	100.00%
CHEMBL2581	P07339	Cathepsin D	89.48%	98.95%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	88.72%	98.99%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.17%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.22%	92.94%
CHEMBL1871	P10275	Androgen Receptor	86.89%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.11%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	85.94%	91.19%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.47%	97.28%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	84.83%	95.36%
CHEMBL2835	P23458	Tyrosine-protein kinase JAK1	84.77%	98.79%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.14%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	84.03%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.92%	95.50%
CHEMBL237	P41145	Kappa opioid receptor	83.48%	98.10%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.45%	93.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.14%	92.86%
CHEMBL4040	P28482	MAP kinase ERK2	82.51%	83.82%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.61%	82.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.59%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.47%	86.33%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	80.19%	95.52%

Plants that contains it

• Delphinium bicolor

Cross-Links

• PubChem: 73796407
• LOTUS: LTS0043823
• wikiData: Q105023390