14-Ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene

Details

• Internal ID: 66917968-35ca-4122-8343-79ea75cb2a56
• Taxonomy: Alkaloids and derivatives > Strychnos alkaloids
• IUPAC Name: 14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene
• InChI: InChI=1S/C20H24N2O/c1-2-13-10-21-8-7-20-16-5-3-4-6-17(16)22-12-23-11-15(19(20)22)14(13)9-18(20)21/h2-6,14-15,18-19H,7-12H2,1H3
• InChI Key: ACLXALRUPZZRNK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄N₂O
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.188863393 g/mol
• Topological Polar Surface Area (TPSA): 15.70 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9844	98.44%
Caco-2	+	0.9591	95.91%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.3710	37.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9113	91.13%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.7714	77.14%
P-glycoprotein inhibitior	-	0.6332	63.32%
P-glycoprotein substrate	-	0.5624	56.24%
CYP3A4 substrate	+	0.6004	60.04%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	+	0.5423	54.23%
CYP3A4 inhibition	-	0.7218	72.18%
CYP2C9 inhibition	-	0.8344	83.44%
CYP2C19 inhibition	-	0.7301	73.01%
CYP2D6 inhibition	-	0.6762	67.62%
CYP1A2 inhibition	-	0.5450	54.50%
CYP2C8 inhibition	+	0.4816	48.16%
CYP inhibitory promiscuity	-	0.5549	55.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6461	64.61%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.9827	98.27%
Skin irritation	-	0.7392	73.92%
Skin corrosion	-	0.8787	87.87%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8583	85.83%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.5109	51.09%
skin sensitisation	-	0.7927	79.27%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.5788	57.88%
Acute Oral Toxicity (c)	III	0.5350	53.50%
Estrogen receptor binding	+	0.6470	64.70%
Androgen receptor binding	+	0.6597	65.97%
Thyroid receptor binding	+	0.6148	61.48%
Glucocorticoid receptor binding	-	0.6688	66.88%
Aromatase binding	-	0.6612	66.12%
PPAR gamma	-	0.5477	54.77%
Honey bee toxicity	-	0.8341	83.41%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9405	94.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.82%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.35%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.74%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.12%	93.40%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.73%	93.65%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.73%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.03%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.01%	98.95%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	83.79%	95.48%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.37%	95.89%
CHEMBL5028	O14672	ADAM10	82.34%	97.50%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.70%	93.81%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.33%	96.25%
CHEMBL4208	P20618	Proteasome component C5	80.17%	90.00%

Plants that contains it

• Strychnos variabilis

Cross-Links

• PubChem: 73832303
• LOTUS: LTS0186294
• wikiData: Q104909178