Aposcopolamin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	23e34c46-1d04-422b-916f-439c6d697559
Taxonomy	Benzenoids > Benzene and substituted derivatives > Styrenes
IUPAC Name	(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylprop-2-enoate
SMILES (Canonical)	CN1C2CC(CC1C3C2O3)OC(=O)C(=C)C4=CC=CC=C4
SMILES (Isomeric)	CN1C2CC(CC1C3C2O3)OC(=O)C(=C)C4=CC=CC=C4
InChI	InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3
InChI Key	JJNVDCBKBUSUII-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₇H₁₉NO₃
Molecular Weight	285.34 g/mol
Exact Mass	285.13649347 g/mol
Topological Polar Surface Area (TPSA)	42.10 Å²
XlogP	2.60
Atomic LogP (AlogP)	1.86
H-Bond Acceptor	4
H-Bond Donor	0
Rotatable Bonds	3

Synonyms

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535-26-2

Aposcopolamin

NoName_4268

DTXSID10903573

JJNVDCBKBUSUII-UHFFFAOYSA-N

Benzeneacetic acid, .alpha.-methylene-, (1.alpha.,2.beta.,4.beta.,5.alpha.,7.beta.)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester

Benzeneacetic acid, .alpha.-methylene-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, (1.alpha.,2.beta.,4.beta.,5.alpha.,7.beta.)-

AKOS026750735

FT-0662254

Q15410270

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.9090	90.90%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4295	42.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9420	94.20%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.7809	78.09%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.8073	80.73%
P-glycoprotein inhibitior	-	0.9167	91.67%
P-glycoprotein substrate	-	0.8864	88.64%
CYP3A4 substrate	+	0.5377	53.77%
CYP2C9 substrate	-	0.5875	58.75%
CYP2D6 substrate	+	0.4191	41.91%
CYP3A4 inhibition	-	0.6342	63.42%
CYP2C9 inhibition	-	0.7260	72.60%
CYP2C19 inhibition	-	0.5311	53.11%
CYP2D6 inhibition	-	0.8127	81.27%
CYP1A2 inhibition	-	0.6202	62.02%
CYP2C8 inhibition	-	0.9011	90.11%
CYP inhibitory promiscuity	-	0.5370	53.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5871	58.71%
Eye corrosion	-	0.9797	97.97%
Eye irritation	-	0.9251	92.51%
Skin irritation	-	0.7787	77.87%
Skin corrosion	-	0.9347	93.47%
Ames mutagenesis	-	0.7737	77.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5601	56.01%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.5072	50.72%
skin sensitisation	-	0.8006	80.06%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.4770	47.70%
Acute Oral Toxicity (c)	III	0.6147	61.47%
Estrogen receptor binding	-	0.7755	77.55%
Androgen receptor binding	-	0.5551	55.51%
Thyroid receptor binding	-	0.6503	65.03%
Glucocorticoid receptor binding	-	0.7105	71.05%
Aromatase binding	-	0.5144	51.44%
PPAR gamma	+	0.5190	51.90%
Honey bee toxicity	-	0.9065	90.65%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6155	61.55%
Fish aquatic toxicity	+	0.8818	88.18%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	95.82%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.35%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	91.26%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.17%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.49%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.31%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.79%	94.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.68%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.60%	99.23%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.35%	94.23%
CHEMBL5028	O14672	ADAM10	83.01%	97.50%
CHEMBL4208	P20618	Proteasome component C5	82.45%	90.00%
CHEMBL4040	P28482	MAP kinase ERK2	81.88%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	81.17%	91.19%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.