6,7-Dehydro-3-tigloyloxytropane

Details

• Internal ID: 111b9161-733d-4abd-8640-873bf92eeff0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: (8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC2C=CC(C1)N2C
• SMILES (Isomeric): C/C=C(\C)/C(=O)OC1CC2C=CC(C1)N2C
• InChI: InChI=1S/C13H19NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4-6,10-12H,7-8H2,1-3H3/b9-4+
• InChI Key: ALMJHYXBQKQRDB-RUDMXATFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₉NO₂
• Molecular Weight: 221.29 g/mol
• Exact Mass: 221.141578849 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.90
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9883	98.83%
Caco-2	+	0.8954	89.54%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5024	50.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9509	95.09%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8033	80.33%
P-glycoprotein inhibitior	-	0.9522	95.22%
P-glycoprotein substrate	-	0.9032	90.32%
CYP3A4 substrate	-	0.5197	51.97%
CYP2C9 substrate	-	0.6157	61.57%
CYP2D6 substrate	-	0.7732	77.32%
CYP3A4 inhibition	-	0.9426	94.26%
CYP2C9 inhibition	-	0.8623	86.23%
CYP2C19 inhibition	-	0.7783	77.83%
CYP2D6 inhibition	-	0.7066	70.66%
CYP1A2 inhibition	-	0.7696	76.96%
CYP2C8 inhibition	-	0.9764	97.64%
CYP inhibitory promiscuity	-	0.8827	88.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5858	58.58%
Eye corrosion	-	0.9665	96.65%
Eye irritation	-	0.8492	84.92%
Skin irritation	-	0.7413	74.13%
Skin corrosion	-	0.9352	93.52%
Ames mutagenesis	-	0.6128	61.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.3682	36.82%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.6231	62.31%
skin sensitisation	-	0.8369	83.69%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.5640	56.40%
Acute Oral Toxicity (c)	III	0.5643	56.43%
Estrogen receptor binding	-	0.9011	90.11%
Androgen receptor binding	-	0.8200	82.00%
Thyroid receptor binding	-	0.5915	59.15%
Glucocorticoid receptor binding	-	0.8321	83.21%
Aromatase binding	-	0.6463	64.63%
PPAR gamma	-	0.8407	84.07%
Honey bee toxicity	-	0.7351	73.51%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7355	73.55%
Fish aquatic toxicity	-	0.6017	60.17%

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	98.29%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.37%	97.25%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.19%	97.21%
CHEMBL2581	P07339	Cathepsin D	87.55%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.51%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.19%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.32%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.92%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.33%	82.69%

Plants that contains it

• Datura stramonium

Cross-Links

• PubChem: 129846299
• LOTUS: LTS0010436
• wikiData: Q104914201