Isoaflaquinolone E

Details

• Internal ID: 5cdc8d17-a3c8-4f71-a512-4995e2abbf31
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines
• IUPAC Name: (3S,4S)-4,6-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one
• InChI: InChI=1S/C16H15NO4/c1-21-14-15(19)17-13-8-7-11(18)9-12(13)16(14,20)10-5-3-2-4-6-10/h2-9,14,18,20H,1H3,(H,17,19)/t14-,16+/m1/s1
• InChI Key: IVIJFOTUBOTKFH-ZBFHGGJFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₅NO₄
• Molecular Weight: 285.29 g/mol
• Exact Mass: 285.10010796 g/mol
• Topological Polar Surface Area (TPSA): 78.80 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.60
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL2431784

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9521	95.21%
Caco-2	+	0.6007	60.07%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6463	64.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8592	85.92%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.4886	48.86%
P-glycoprotein inhibitior	-	0.8541	85.41%
P-glycoprotein substrate	-	0.7894	78.94%
CYP3A4 substrate	+	0.5558	55.58%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.7905	79.05%
CYP3A4 inhibition	+	0.5498	54.98%
CYP2C9 inhibition	-	0.5399	53.99%
CYP2C19 inhibition	-	0.5682	56.82%
CYP2D6 inhibition	-	0.8874	88.74%
CYP1A2 inhibition	-	0.6082	60.82%
CYP2C8 inhibition	+	0.4864	48.64%
CYP inhibitory promiscuity	+	0.5129	51.29%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6436	64.36%
Eye corrosion	-	0.9938	99.38%
Eye irritation	-	0.9220	92.20%
Skin irritation	-	0.8398	83.98%
Skin corrosion	-	0.9523	95.23%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7574	75.74%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.5839	58.39%
skin sensitisation	-	0.9222	92.22%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5989	59.89%
Acute Oral Toxicity (c)	III	0.5779	57.79%
Estrogen receptor binding	+	0.6005	60.05%
Androgen receptor binding	+	0.8575	85.75%
Thyroid receptor binding	+	0.5803	58.03%
Glucocorticoid receptor binding	+	0.5846	58.46%
Aromatase binding	+	0.7713	77.13%
PPAR gamma	+	0.7418	74.18%
Honey bee toxicity	-	0.8700	87.00%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.5744	57.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.96%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	97.19%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.72%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.98%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.46%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.81%	94.08%
CHEMBL1937	Q92769	Histone deacetylase 2	85.98%	94.75%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.64%	94.23%
CHEMBL4208	P20618	Proteasome component C5	83.64%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.09%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.37%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72703676
• LOTUS: LTS0024467
• wikiData: Q77500901