3-Ethenyl-6,7-dihydroindolo[2,3-a]quinolizine-2-carboxylic acid

Details

• Internal ID: 4861fc86-2917-4457-b2df-a59bcc1c3b61
• Taxonomy: Organoheterocyclic compounds > Quinolizines
• IUPAC Name: 3-ethenyl-6,7-dihydroindolo[2,3-a]quinolizine-2-carboxylic acid
• InChI: InChI=1S/C18H14N2O2/c1-2-11-10-20-8-7-13-12-5-3-4-6-15(12)19-17(13)16(20)9-14(11)18(21)22/h2-6,9-10H,1,7-8H2,(H,21,22)
• InChI Key: ZEVLMKRBFHJUPC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄N₂O₂
• Molecular Weight: 290.30 g/mol
• Exact Mass: 290.105527694 g/mol
• Topological Polar Surface Area (TPSA): 52.90 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.48
• 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	+	0.9694	96.94%
Caco-2	+	0.6824	68.24%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7178	71.78%
OATP2B1 inhibitior	-	0.7115	71.15%
OATP1B1 inhibitior	+	0.9324	93.24%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5817	58.17%
BSEP inhibitior	-	0.4919	49.19%
P-glycoprotein inhibitior	-	0.8313	83.13%
P-glycoprotein substrate	-	0.7621	76.21%
CYP3A4 substrate	+	0.5366	53.66%
CYP2C9 substrate	-	0.8176	81.76%
CYP2D6 substrate	-	0.8867	88.67%
CYP3A4 inhibition	+	0.5506	55.06%
CYP2C9 inhibition	-	0.7065	70.65%
CYP2C19 inhibition	-	0.7451	74.51%
CYP2D6 inhibition	-	0.7049	70.49%
CYP1A2 inhibition	+	0.6481	64.81%
CYP2C8 inhibition	-	0.5951	59.51%
CYP inhibitory promiscuity	+	0.5164	51.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8430	84.30%
Carcinogenicity (trinary)	Non-required	0.6493	64.93%
Eye corrosion	-	0.9736	97.36%
Eye irritation	-	0.8973	89.73%
Skin irritation	-	0.6826	68.26%
Skin corrosion	-	0.9017	90.17%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6788	67.88%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.5073	50.73%
skin sensitisation	-	0.7989	79.89%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6594	65.94%
Acute Oral Toxicity (c)	III	0.5114	51.14%
Estrogen receptor binding	+	0.7778	77.78%
Androgen receptor binding	-	0.4847	48.47%
Thyroid receptor binding	+	0.5495	54.95%
Glucocorticoid receptor binding	+	0.6278	62.78%
Aromatase binding	+	0.5721	57.21%
PPAR gamma	+	0.9047	90.47%
Honey bee toxicity	-	0.9034	90.34%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9240	92.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.37%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.79%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.48%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.61%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.94%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.85%	99.23%
CHEMBL4267	P37173	TGF-beta receptor type II	86.27%	88.18%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.29%	93.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	84.21%	96.25%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.74%	93.81%
CHEMBL5028	O14672	ADAM10	81.35%	97.50%

Plants that contains it

• Vinca major

Cross-Links

• PubChem: 163192469
• LOTUS: LTS0147470
• wikiData: Q105373730