Renierone

Details

• Internal ID: e4f6bc54-dc5b-4313-bd0f-bf281a07b559
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones
• IUPAC Name: (7-methoxy-6-methyl-5,8-dioxoisoquinolin-1-yl)methyl (Z)-2-methylbut-2-enoate
• InChI: InChI=1S/C17H17NO5/c1-5-9(2)17(21)23-8-12-13-11(6-7-18-12)14(19)10(3)16(22-4)15(13)20/h5-7H,8H2,1-4H3/b9-5-
• InChI Key: JGSPEFLRDJUZIE-UITAMQMPSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₇NO₅
• Molecular Weight: 315.32 g/mol
• Exact Mass: 315.11067264 g/mol
• Topological Polar Surface Area (TPSA): 82.60 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.39
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• CHEMBL465787
• SCHEMBL7018920
• AKOS040747369
• CCG-257551

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9831	98.31%
Caco-2	+	0.8041	80.41%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6233	62.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9151	91.51%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8317	83.17%
BSEP inhibitior	-	0.4650	46.50%
P-glycoprotein inhibitior	-	0.7692	76.92%
P-glycoprotein substrate	-	0.7554	75.54%
CYP3A4 substrate	+	0.5868	58.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8970	89.70%
CYP3A4 inhibition	+	0.6509	65.09%
CYP2C9 inhibition	+	0.5061	50.61%
CYP2C19 inhibition	+	0.5430	54.30%
CYP2D6 inhibition	-	0.8150	81.50%
CYP1A2 inhibition	+	0.7625	76.25%
CYP2C8 inhibition	+	0.5842	58.42%
CYP inhibitory promiscuity	+	0.8959	89.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9218	92.18%
Carcinogenicity (trinary)	Non-required	0.6408	64.08%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.7412	74.12%
Skin irritation	-	0.8212	82.12%
Skin corrosion	-	0.9646	96.46%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6512	65.12%
Micronuclear	+	0.6759	67.59%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8550	85.50%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5713	57.13%
Acute Oral Toxicity (c)	III	0.5885	58.85%
Estrogen receptor binding	+	0.6889	68.89%
Androgen receptor binding	+	0.6490	64.90%
Thyroid receptor binding	-	0.5535	55.35%
Glucocorticoid receptor binding	+	0.6437	64.37%
Aromatase binding	-	0.5767	57.67%
PPAR gamma	-	0.5305	53.05%
Honey bee toxicity	-	0.8790	87.90%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.6846	68.46%

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	92.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.81%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.65%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	90.60%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.05%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.78%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.10%	99.23%
CHEMBL2535	P11166	Glucose transporter	88.58%	98.75%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	88.01%	96.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.45%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.22%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.59%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.65%	96.00%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	81.64%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11232298
• LOTUS: LTS0022901
• wikiData: Q104395226