11-Ethyl-4,6-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-7-en-16-ol

Details

• Internal ID: 4a53c581-beae-44b3-a844-9bd0341e49f7
• Taxonomy: Organoheterocyclic compounds > Quinolidines
• IUPAC Name: 11-ethyl-4,6-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-7-en-16-ol
• SMILES (Canonical): CCN1CC2(CCC(C34C2CC(C31)C5=CC(C6CC4C5C6OC)OC)O)COC
• SMILES (Isomeric): CCN1CC2(CCC(C34C2CC(C31)C5=CC(C6CC4C5C6OC)OC)O)COC
• InChI: InChI=1S/C24H37NO4/c1-5-25-11-23(12-27-2)7-6-19(26)24-16-8-15-17(28-3)9-13(20(16)21(15)29-4)14(22(24)25)10-18(23)24/h9,14-22,26H,5-8,10-12H2,1-4H3
• InChI Key: JWMZWHOQSOXWKZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₇NO₄
• Molecular Weight: 403.60 g/mol
• Exact Mass: 403.27225866 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9633	96.33%
Caco-2	+	0.6043	60.43%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4732	47.32%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8958	89.58%
OATP1B3 inhibitior	+	0.9508	95.08%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.4532	45.32%
P-glycoprotein inhibitior	-	0.8021	80.21%
P-glycoprotein substrate	+	0.5328	53.28%
CYP3A4 substrate	+	0.6677	66.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4729	47.29%
CYP3A4 inhibition	-	0.9361	93.61%
CYP2C9 inhibition	-	0.8855	88.55%
CYP2C19 inhibition	-	0.9082	90.82%
CYP2D6 inhibition	-	0.8606	86.06%
CYP1A2 inhibition	-	0.9044	90.44%
CYP2C8 inhibition	+	0.5482	54.82%
CYP inhibitory promiscuity	-	0.9298	92.98%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5519	55.19%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9556	95.56%
Skin irritation	-	0.7445	74.45%
Skin corrosion	-	0.9169	91.69%
Ames mutagenesis	-	0.6592	65.92%
Human Ether-a-go-go-Related Gene inhibition	+	0.7327	73.27%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.5519	55.19%
skin sensitisation	-	0.8409	84.09%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.7822	78.22%
Acute Oral Toxicity (c)	III	0.6153	61.53%
Estrogen receptor binding	+	0.8182	81.82%
Androgen receptor binding	+	0.6555	65.55%
Thyroid receptor binding	+	0.6573	65.73%
Glucocorticoid receptor binding	+	0.5669	56.69%
Aromatase binding	+	0.5408	54.08%
PPAR gamma	+	0.5664	56.64%
Honey bee toxicity	-	0.8070	80.70%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	0.6786	67.86%

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	98.43%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.24%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.65%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.28%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	88.17%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.98%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.97%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.25%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.32%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.80%	86.33%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.86%	90.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.64%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.58%	95.56%

Plants that contains it

• Aconitum nasutum

Cross-Links

• PubChem: 163104650
• LOTUS: LTS0003705
• wikiData: Q105136231