Aconosine

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	5536bb52-6f67-4a73-a145-ca92d67d5b5d
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids
IUPAC Name	11-ethyl-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
SMILES (Canonical)	CCN1CC2CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC
SMILES (Isomeric)	CCN1CC2CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC
InChI	InChI=1S/C22H35NO4/c1-4-23-10-11-5-6-17(27-3)22-13(11)8-15(20(22)23)21(25)9-16(26-2)12-7-14(22)18(21)19(12)24/h11-20,24-25H,4-10H2,1-3H3
InChI Key	VCOQRRVEIUTMFC-UHFFFAOYSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₂H₃₅NO₄
Molecular Weight	377.50 g/mol
Exact Mass	377.25660860 g/mol
Topological Polar Surface Area (TPSA)	62.20 Å²
XlogP	1.20
Atomic LogP (AlogP)	1.51
H-Bond Acceptor	5
H-Bond Donor	2
Rotatable Bonds	3

Synonyms

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Acnosine

38839-95-1

BRN 1491936

11-ethyl-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol

Aconitane-8,14-diol, 20-ethyl-1,16-dimethoxy-, (1-alpha,14-alpha,16-beta)-

20-ethyl-1,16-dimethoxyaconitane-8,14-diol

DTXSID60959626

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	+	0.8051	80.51%
Caco-2	-	0.5214	52.14%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.7749	77.49%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9456	94.56%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6958	69.58%
P-glycoprotein inhibitior	-	0.9054	90.54%
P-glycoprotein substrate	+	0.6625	66.25%
CYP3A4 substrate	+	0.6552	65.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4514	45.14%
CYP3A4 inhibition	-	0.9757	97.57%
CYP2C9 inhibition	-	0.9079	90.79%
CYP2C19 inhibition	-	0.9017	90.17%
CYP2D6 inhibition	-	0.9088	90.88%
CYP1A2 inhibition	-	0.9191	91.91%
CYP2C8 inhibition	-	0.6912	69.12%
CYP inhibitory promiscuity	-	0.9674	96.74%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6347	63.47%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9236	92.36%
Skin irritation	-	0.7782	77.82%
Skin corrosion	-	0.9264	92.64%
Ames mutagenesis	-	0.5670	56.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6732	67.32%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.6102	61.02%
skin sensitisation	-	0.8636	86.36%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.7698	76.98%
Acute Oral Toxicity (c)	III	0.5084	50.84%
Estrogen receptor binding	+	0.6252	62.52%
Androgen receptor binding	+	0.6427	64.27%
Thyroid receptor binding	+	0.7505	75.05%
Glucocorticoid receptor binding	+	0.5396	53.96%
Aromatase binding	+	0.6389	63.89%
PPAR gamma	+	0.5870	58.70%
Honey bee toxicity	-	0.7321	73.21%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	-	0.7938	79.38%

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	99.41%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.19%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.36%	85.14%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	96.29%	95.58%
CHEMBL226	P30542	Adenosine A1 receptor	93.01%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.42%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.39%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	90.39%	90.17%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	89.62%	95.36%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.11%	91.03%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.69%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.74%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.20%	96.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.87%	95.89%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	84.59%	94.78%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.92%	100.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	83.72%	98.99%
CHEMBL1871	P10275	Androgen Receptor	83.49%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.35%	94.45%
CHEMBL3820	P35557	Hexokinase type IV	82.83%	91.96%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.17%	90.24%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.12%	82.38%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.98%	97.50%
CHEMBL2581	P07339	Cathepsin D	81.68%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.12%	97.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.72%	94.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.50%	91.11%

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.

Aconitum campylorrhynchum