11-Ethyl-18-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8,9,16-pentol

Details

• Internal ID: 6bb9503e-1f0b-4a13-a85c-f08f29a79c31
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: 11-ethyl-18-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8,9,16-pentol
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)O)O)O)OC)O)COC
• SMILES (Isomeric): CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)O)O)O)OC)O)COC
• InChI: InChI=1S/C23H37NO7/c1-4-24-9-20(10-30-2)6-5-14(26)22-12-7-11-13(25)8-21(28,15(12)16(11)27)23(29,19(22)24)18(31-3)17(20)22/h11-19,25-29H,4-10H2,1-3H3
• InChI Key: OLEIIQFNFBXIQS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₇NO₇
• Molecular Weight: 439.50 g/mol
• Exact Mass: 439.25700252 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -1.04
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4787	47.87%
Caco-2	-	0.7232	72.32%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.6563	65.63%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9110	91.10%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5452	54.52%
P-glycoprotein inhibitior	-	0.8987	89.87%
P-glycoprotein substrate	+	0.6212	62.12%
CYP3A4 substrate	+	0.7063	70.63%
CYP2C9 substrate	-	0.8202	82.02%
CYP2D6 substrate	+	0.3924	39.24%
CYP3A4 inhibition	-	0.9163	91.63%
CYP2C9 inhibition	-	0.8960	89.60%
CYP2C19 inhibition	-	0.8908	89.08%
CYP2D6 inhibition	-	0.9296	92.96%
CYP1A2 inhibition	-	0.9338	93.38%
CYP2C8 inhibition	+	0.6130	61.30%
CYP inhibitory promiscuity	-	0.9667	96.67%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6155	61.55%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9359	93.59%
Skin irritation	-	0.7672	76.72%
Skin corrosion	-	0.9302	93.02%
Ames mutagenesis	-	0.6434	64.34%
Human Ether-a-go-go-Related Gene inhibition	+	0.6581	65.81%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.7133	71.33%
skin sensitisation	-	0.8593	85.93%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.8892	88.92%
Acute Oral Toxicity (c)	III	0.3894	38.94%
Estrogen receptor binding	+	0.7441	74.41%
Androgen receptor binding	+	0.7189	71.89%
Thyroid receptor binding	+	0.6980	69.80%
Glucocorticoid receptor binding	-	0.4728	47.28%
Aromatase binding	+	0.6887	68.87%
PPAR gamma	+	0.5905	59.05%
Honey bee toxicity	-	0.7284	72.84%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.6626	66.26%

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	99.02%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.95%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.27%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	95.85%	95.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.35%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.25%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.65%	96.61%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	94.59%	95.52%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.38%	96.38%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.42%	91.03%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.18%	97.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.16%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.86%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.60%	94.45%
CHEMBL1871	P10275	Androgen Receptor	86.10%	96.43%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	85.13%	98.99%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	85.13%	92.38%
CHEMBL2996	Q05655	Protein kinase C delta	85.07%	97.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.53%	92.94%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	84.20%	91.83%
CHEMBL204	P00734	Thrombin	84.08%	96.01%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.98%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.89%	90.24%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.41%	95.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.88%	97.50%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.87%	91.79%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.48%	89.05%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.40%	95.36%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	81.52%	87.16%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.10%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.90%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.80%	97.14%
CHEMBL2581	P07339	Cathepsin D	80.50%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.29%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.18%	95.50%

Plants that contains it

• Aconitum sachalinense subsp. yezoense
• Delphinium triste

Cross-Links

• PubChem: 14239970
• LOTUS: LTS0029650
• wikiData: Q105193929