14-O-Acetyl-talatisamine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	a9b6bfc3-0567-4633-887b-d441ba987931
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name	[11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
SMILES (Canonical)	CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)OC)COC
SMILES (Isomeric)	CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)OC)COC
InChI	InChI=1S/C26H41NO6/c1-6-27-12-24(13-30-3)8-7-20(32-5)26-16-9-15-18(31-4)11-25(29,17(23(26)27)10-19(24)26)21(16)22(15)33-14(2)28/h15-23,29H,6-13H2,1-5H3
InChI Key	ZHYCSYOPFIUANO-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₂₆H₄₁NO₆
Molecular Weight	463.60 g/mol
Exact Mass	463.29338803 g/mol
Topological Polar Surface Area (TPSA)	77.50 Å²
XlogP	1.50
Atomic LogP (AlogP)	2.10
H-Bond Acceptor	7
H-Bond Donor	1
Rotatable Bonds	6

Synonyms

Top

71239-55-9

DTXSID60991546

Aconitane-8,14-diol, 20-ethyl-1,16-dimethoxy-4-(methoxymethyl)-,14-acetate, (1alpha,14alpha,16beta)-

20-ethyl-8-hydroxy-1,16-dimethoxy-4-(methoxymethyl)aconitan-14-yl acetate

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8888	88.88%
Caco-2	-	0.5899	58.99%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.5873	58.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9076	90.76%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.6652	66.52%
P-glycoprotein inhibitior	-	0.7218	72.18%
P-glycoprotein substrate	+	0.6085	60.85%
CYP3A4 substrate	+	0.7110	71.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7421	74.21%
CYP3A4 inhibition	-	0.8590	85.90%
CYP2C9 inhibition	-	0.8952	89.52%
CYP2C19 inhibition	-	0.9210	92.10%
CYP2D6 inhibition	-	0.9217	92.17%
CYP1A2 inhibition	-	0.9186	91.86%
CYP2C8 inhibition	+	0.5718	57.18%
CYP inhibitory promiscuity	-	0.9501	95.01%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6162	61.62%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.8998	89.98%
Skin irritation	-	0.7771	77.71%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	-	0.6970	69.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6475	64.75%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.6513	65.13%
skin sensitisation	-	0.8715	87.15%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.6154	61.54%
Acute Oral Toxicity (c)	III	0.5320	53.20%
Estrogen receptor binding	+	0.8309	83.09%
Androgen receptor binding	+	0.6976	69.76%
Thyroid receptor binding	+	0.6044	60.44%
Glucocorticoid receptor binding	+	0.6008	60.08%
Aromatase binding	+	0.6645	66.45%
PPAR gamma	+	0.6545	65.45%
Honey bee toxicity	-	0.7542	75.42%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	-	0.4144	41.44%

Targets

Top

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	99.34%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.45%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.91%	85.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.38%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	90.60%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.52%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.27%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.66%	100.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	87.22%	98.99%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.09%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.01%	94.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.80%	91.03%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.53%	95.58%
CHEMBL204	P00734	Thrombin	85.18%	96.01%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.30%	97.50%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	84.12%	95.36%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.00%	93.00%
CHEMBL2581	P07339	Cathepsin D	83.36%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.33%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.09%	92.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.02%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.33%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.19%	97.14%
CHEMBL5255	O00206	Toll-like receptor 4	82.06%	92.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.94%	89.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.78%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.65%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.32%	95.17%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	80.76%	95.52%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.63%	97.28%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.29%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.04%	95.89%

Plants that contains it

Top

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.