Echitamidine

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	9be106e0-7ea4-4d2a-a6bf-3343a8e04a10
Taxonomy	Alkaloids and derivatives > Strychnos alkaloids
IUPAC Name	methyl (1R,11S,12S,17S)-12-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
SMILES (Canonical)	CC(C1CN2CCC34C2CC1C(=C3NC5=CC=CC=C45)C(=O)OC)O
SMILES (Isomeric)	C[C@@H]([C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC)O
InChI	InChI=1S/C20H24N2O3/c1-11(23)13-10-22-8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)25-2)12(13)9-16(20)22/h3-6,11-13,16,21,23H,7-10H2,1-2H3/t11-,12-,13-,16-,20+/m0/s1
InChI Key	DWLJVOJBWLYMJO-AXRAJECPSA-N
Popularity	4 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₄N₂O₃
Molecular Weight	340.40 g/mol
Exact Mass	340.17869263 g/mol
Topological Polar Surface Area (TPSA)	61.80 Å²
XlogP	1.90
Atomic LogP (AlogP)	1.88
H-Bond Acceptor	5
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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8V48NUF3JX

38681-90-2

SCHEMBL3130974

Curan-17-oic acid, 2,16-didehydro-19-hydroxy-, methyl ester, (19S)-

DTXSID50959519

CHEBI:141898

(19S,20S)-19,20-DIHYDRO-19-HYDROXYAKUAMMICINE

3,5-ETHANO-3H-PYRROLO(2,3-D)CARBAZOLE-6-CARBOXYLIC ACID, 1,2,3A,4,5,7-HEXAHYDRO-12-((1S)-1-HYDROXYETHYL)-, METHYL ESTER, (3S,3AS,5S,11BR,12S)-

3,5-ETHANO-3H-PYRROLO(2,3-D)CARBAZOLE-6-CARBOXYLIC ACID, 1,2,3A,4,5,7-HEXAHYDRO-12-(1-HYDROXYETHYL)-, METHYL ESTER

methyl (1R,11S,12S,17S)-12-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate

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	+	0.9310	93.10%
Caco-2	+	0.8832	88.32%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8046	80.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9282	92.82%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6891	68.91%
P-glycoprotein inhibitior	-	0.6915	69.15%
P-glycoprotein substrate	+	0.6796	67.96%
CYP3A4 substrate	+	0.6890	68.90%
CYP2C9 substrate	-	0.6070	60.70%
CYP2D6 substrate	-	0.8159	81.59%
CYP3A4 inhibition	-	0.8185	81.85%
CYP2C9 inhibition	-	0.7447	74.47%
CYP2C19 inhibition	-	0.8660	86.60%
CYP2D6 inhibition	+	0.5988	59.88%
CYP1A2 inhibition	-	0.5879	58.79%
CYP2C8 inhibition	-	0.6782	67.82%
CYP inhibitory promiscuity	-	0.7798	77.98%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6264	62.64%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9976	99.76%
Skin irritation	-	0.7663	76.63%
Skin corrosion	-	0.9293	92.93%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6448	64.48%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.5061	50.61%
skin sensitisation	-	0.8281	82.81%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6975	69.75%
Acute Oral Toxicity (c)	III	0.5336	53.36%
Estrogen receptor binding	-	0.5133	51.33%
Androgen receptor binding	+	0.6976	69.76%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5892	58.92%
Aromatase binding	-	0.4869	48.69%
PPAR gamma	-	0.5625	56.25%
Honey bee toxicity	-	0.8426	84.26%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9648	96.48%

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	99.28%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.13%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.45%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.45%	94.45%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.42%	94.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.82%	90.71%
CHEMBL1914	P06276	Butyrylcholinesterase	90.00%	95.00%
CHEMBL4208	P20618	Proteasome component C5	89.97%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.63%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.52%	93.03%
CHEMBL5028	O14672	ADAM10	87.27%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.81%	97.25%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.02%	100.00%
CHEMBL2535	P11166	Glucose transporter	84.72%	98.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.05%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.94%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.84%	93.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.71%	82.69%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	83.38%	91.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.26%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.10%	95.56%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.33%	93.81%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.15%	95.89%

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.