(1S,11S,17R,18R)-18-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde

Details

• Internal ID: be1e9577-3d50-4e29-8ce4-e7c408bdef1e
• Taxonomy: Alkaloids and derivatives > Strychnos alkaloids
• IUPAC Name: (1S,11S,17R,18R)-18-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde
• InChI: InChI=1S/C19H22N2O/c1-2-12-13-7-9-21-10-8-19(18(12)21)15-5-3-4-6-16(15)20-17(19)14(13)11-22/h3-6,11-13,18,20H,2,7-10H2,1H3/t12-,13+,18-,19-/m1/s1
• InChI Key: INKPAEGOSSBNPB-JSVGYJQLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂N₂O
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.173213330 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.94
• 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	+	0.9843	98.43%
Caco-2	+	0.8376	83.76%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6491	64.91%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.8770	87.70%
OATP1B3 inhibitior	+	0.9427	94.27%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.4686	46.86%
P-glycoprotein inhibitior	-	0.9165	91.65%
P-glycoprotein substrate	-	0.5000	50.00%
CYP3A4 substrate	+	0.6133	61.33%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.7806	78.06%
CYP3A4 inhibition	-	0.7747	77.47%
CYP2C9 inhibition	-	0.8386	83.86%
CYP2C19 inhibition	-	0.8517	85.17%
CYP2D6 inhibition	+	0.6543	65.43%
CYP1A2 inhibition	-	0.7280	72.80%
CYP2C8 inhibition	-	0.6797	67.97%
CYP inhibitory promiscuity	+	0.6075	60.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6833	68.33%
Eye corrosion	-	0.9845	98.45%
Eye irritation	-	0.9992	99.92%
Skin irritation	-	0.7596	75.96%
Skin corrosion	-	0.9088	90.88%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8960	89.60%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.8044	80.44%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6402	64.02%
Acute Oral Toxicity (c)	III	0.5506	55.06%
Estrogen receptor binding	+	0.7226	72.26%
Androgen receptor binding	+	0.6470	64.70%
Thyroid receptor binding	-	0.5171	51.71%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5480	54.80%
Honey bee toxicity	-	0.9185	91.85%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9543	95.43%

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	97.94%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.30%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.76%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.12%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.51%	97.09%
CHEMBL228	P31645	Serotonin transporter	87.47%	95.51%
CHEMBL4208	P20618	Proteasome component C5	86.06%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.81%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.21%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.52%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.86%	95.89%

Plants that contains it

• Strychnos ngouniensis

Cross-Links

• PubChem: 21724485
• LOTUS: LTS0219415
• wikiData: Q105279207