Methyl 3-(11-hydroxy-13,17-dimethyl-1-azahexacyclo[9.7.1.02,16.03,13.04,8.08,19]nonadecan-3-yl)propanoate

Details

• Internal ID: 545457bb-31cc-4a1f-99b4-162a2d363b8c
• Taxonomy: Organoheterocyclic compounds > Quinolidines
• IUPAC Name: methyl 3-(11-hydroxy-13,17-dimethyl-1-azahexacyclo[9.7.1.02,16.03,13.04,8.08,19]nonadecan-3-yl)propanoate
• SMILES (Canonical): CC1CN2C3C1CCC4(C3(C5CCCC56C2C(C4)(CC6)O)CCC(=O)OC)C
• SMILES (Isomeric): CC1CN2C3C1CCC4(C3(C5CCCC56C2C(C4)(CC6)O)CCC(=O)OC)C
• InChI: InChI=1S/C24H37NO3/c1-15-13-25-19-16(15)6-9-21(2)14-23(27)12-11-22(20(23)25)8-4-5-17(22)24(19,21)10-7-18(26)28-3/h15-17,19-20,27H,4-14H2,1-3H3
• InChI Key: KBAUUVAWMSDEEE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₇NO₃
• Molecular Weight: 387.60 g/mol
• Exact Mass: 387.27734404 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.76
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8942	89.42%
Caco-2	+	0.5954	59.54%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6228	62.28%
OATP2B1 inhibitior	-	0.8635	86.35%
OATP1B1 inhibitior	+	0.8879	88.79%
OATP1B3 inhibitior	+	0.9288	92.88%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.5694	56.94%
P-glycoprotein inhibitior	-	0.7912	79.12%
P-glycoprotein substrate	+	0.5057	50.57%
CYP3A4 substrate	+	0.6968	69.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6957	69.57%
CYP3A4 inhibition	-	0.7323	73.23%
CYP2C9 inhibition	-	0.8054	80.54%
CYP2C19 inhibition	-	0.8566	85.66%
CYP2D6 inhibition	-	0.7596	75.96%
CYP1A2 inhibition	-	0.8589	85.89%
CYP2C8 inhibition	-	0.6380	63.80%
CYP inhibitory promiscuity	-	0.8752	87.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6727	67.27%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.7646	76.46%
Skin irritation	-	0.7391	73.91%
Skin corrosion	-	0.9158	91.58%
Ames mutagenesis	-	0.6537	65.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7095	70.95%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.6401	64.01%
skin sensitisation	-	0.8891	88.91%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6190	61.90%
Acute Oral Toxicity (c)	III	0.5779	57.79%
Estrogen receptor binding	+	0.8553	85.53%
Androgen receptor binding	+	0.7675	76.75%
Thyroid receptor binding	+	0.5979	59.79%
Glucocorticoid receptor binding	+	0.8527	85.27%
Aromatase binding	+	0.7591	75.91%
PPAR gamma	+	0.5827	58.27%
Honey bee toxicity	-	0.8085	80.85%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.6901	69.01%

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	98.68%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.40%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	97.91%	83.82%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.16%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.14%	94.45%
CHEMBL332	P03956	Matrix metalloproteinase-1	93.69%	94.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.37%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.26%	82.69%
CHEMBL2581	P07339	Cathepsin D	91.30%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.92%	95.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.91%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.21%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.17%	96.77%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.08%	91.03%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.93%	94.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.66%	93.03%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.44%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.28%	94.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.61%	97.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.61%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	86.51%	91.19%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	85.23%	95.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.23%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.31%	96.47%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.00%	98.99%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	81.33%	95.27%
CHEMBL221	P23219	Cyclooxygenase-1	81.13%	90.17%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.37%	89.05%

Plants that contains it

• Daphniphyllum calycinum

Cross-Links

• PubChem: 163050051
• LOTUS: LTS0168749
• wikiData: Q105138079