Coronatoquinone

Details

• Internal ID: 6fa6fb8f-6696-41d6-982c-ec00fd3b3d6d
• Taxonomy: Phenylpropanoids and polyketides > Isochromanequinones
• IUPAC Name: (1S)-1,5,8,10-tetrahydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromene-6,9-dione
• SMILES (Canonical): CC1=CC2=C(C(O1)O)C(=C3C(=C2O)C(=O)C(=C(C3=O)O)OC)O
• SMILES (Isomeric): CC1=CC2=C([C@H](O1)O)C(=C3C(=C2O)C(=O)C(=C(C3=O)O)OC)O
• InChI: InChI=1S/C15H12O8/c1-4-3-5-6(15(21)23-4)10(17)8-7(9(5)16)12(19)14(22-2)13(20)11(8)18/h3,15-17,20-21H,1-2H3/t15-/m0/s1
• InChI Key: NKPVZYQTTIZLML-HNNXBMFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₈
• Molecular Weight: 320.25 g/mol
• Exact Mass: 320.05321734 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.27
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9221	92.21%
Caco-2	-	0.5401	54.01%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5088	50.88%
OATP2B1 inhibitior	-	0.7090	70.90%
OATP1B1 inhibitior	+	0.8162	81.62%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7160	71.60%
P-glycoprotein inhibitior	-	0.8616	86.16%
P-glycoprotein substrate	-	0.8839	88.39%
CYP3A4 substrate	+	0.5449	54.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.6538	65.38%
CYP2C9 inhibition	-	0.6388	63.88%
CYP2C19 inhibition	-	0.5405	54.05%
CYP2D6 inhibition	-	0.8167	81.67%
CYP1A2 inhibition	-	0.5342	53.42%
CYP2C8 inhibition	-	0.8352	83.52%
CYP inhibitory promiscuity	+	0.6576	65.76%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9818	98.18%
Carcinogenicity (trinary)	Non-required	0.4643	46.43%
Eye corrosion	-	0.9747	97.47%
Eye irritation	-	0.5709	57.09%
Skin irritation	-	0.6055	60.55%
Skin corrosion	-	0.9412	94.12%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6883	68.83%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.5959	59.59%
skin sensitisation	-	0.8038	80.38%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5968	59.68%
Acute Oral Toxicity (c)	II	0.4557	45.57%
Estrogen receptor binding	+	0.8618	86.18%
Androgen receptor binding	-	0.6218	62.18%
Thyroid receptor binding	-	0.6291	62.91%
Glucocorticoid receptor binding	+	0.7921	79.21%
Aromatase binding	+	0.5947	59.47%
PPAR gamma	+	0.6868	68.68%
Honey bee toxicity	-	0.8506	85.06%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9522	95.22%

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	94.92%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.62%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.18%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.74%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.90%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.78%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.75%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.48%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.53%	96.09%

Plants that contains it

• Azadirachta indica
• Crossopetalum gaumeri
• Micromeles coronata
• Trichilia monadelpha

Cross-Links

• PubChem: 137182751
• LOTUS: LTS0083466
• wikiData: Q105342758