14-(2-Hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one

Details

• Internal ID: 784b7b2f-1bce-4ad5-a9d5-2b235b0de265
• Taxonomy: Alkaloids and derivatives > Strychnos alkaloids
• IUPAC Name: 14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one
• InChI: InChI=1S/C21H24N2O2/c24-10-7-13-12-22-9-8-21-16-3-1-2-4-17(16)23-19(25)6-5-14(20(21)23)15(13)11-18(21)22/h1-5,13,15,18,20,24H,6-12H2
• InChI Key: MNDSMOZRDTXEHY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄N₂O₂
• Molecular Weight: 336.40 g/mol
• Exact Mass: 336.183778013 g/mol
• Topological Polar Surface Area (TPSA): 43.80 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.08
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9828	98.28%
Caco-2	+	0.7614	76.14%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7661	76.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9361	93.61%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	0.9046	90.46%
OCT2 inhibitior	+	0.7500	75.00%
BSEP inhibitior	-	0.4859	48.59%
P-glycoprotein inhibitior	-	0.6394	63.94%
P-glycoprotein substrate	+	0.5337	53.37%
CYP3A4 substrate	+	0.6098	60.98%
CYP2C9 substrate	-	0.8005	80.05%
CYP2D6 substrate	+	0.4032	40.32%
CYP3A4 inhibition	-	0.7197	71.97%
CYP2C9 inhibition	-	0.8639	86.39%
CYP2C19 inhibition	-	0.8721	87.21%
CYP2D6 inhibition	-	0.7847	78.47%
CYP1A2 inhibition	-	0.6846	68.46%
CYP2C8 inhibition	-	0.6519	65.19%
CYP inhibitory promiscuity	-	0.7817	78.17%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6123	61.23%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.9889	98.89%
Skin irritation	-	0.7718	77.18%
Skin corrosion	-	0.9054	90.54%
Ames mutagenesis	-	0.7128	71.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.7763	77.63%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.5072	50.72%
skin sensitisation	-	0.8383	83.83%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.7850	78.50%
Acute Oral Toxicity (c)	III	0.5309	53.09%
Estrogen receptor binding	+	0.6111	61.11%
Androgen receptor binding	+	0.7148	71.48%
Thyroid receptor binding	-	0.5309	53.09%
Glucocorticoid receptor binding	-	0.5312	53.12%
Aromatase binding	-	0.6233	62.33%
PPAR gamma	+	0.5674	56.74%
Honey bee toxicity	-	0.8399	83.99%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.4258	42.58%

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	95.83%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.41%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.19%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.68%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.25%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.33%	90.71%
CHEMBL238	Q01959	Dopamine transporter	87.10%	95.88%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.15%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.04%	94.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.59%	82.69%
CHEMBL217	P14416	Dopamine D2 receptor	82.09%	95.62%
CHEMBL2581	P07339	Cathepsin D	80.72%	98.95%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	80.66%	91.65%

Plants that contains it

• Strychnos nux-vomica

Cross-Links

• PubChem: 73830597
• LOTUS: LTS0109780
• wikiData: Q105168302