7,9-dihydroxy-4-(4-hydroxypent-1-enyl)-1H-3-benzoxocine-2,6-dione

Details

• Internal ID: 99ea3de9-f50f-48a2-bd2e-cc4d07464d61
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: 7,9-dihydroxy-4-(4-hydroxypent-1-enyl)-1H-3-benzoxocine-2,6-dione
• InChI: InChI=1S/C16H16O6/c1-9(17)3-2-4-12-8-14(20)16-10(6-15(21)22-12)5-11(18)7-13(16)19/h2,4-5,7-9,17-19H,3,6H2,1H3
• InChI Key: ZNTHRAKVMVVXDE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₆
• Molecular Weight: 304.29 g/mol
• Exact Mass: 304.09468823 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.59
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9508	95.08%
Caco-2	+	0.5421	54.21%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6001	60.01%
OATP2B1 inhibitior	-	0.5829	58.29%
OATP1B1 inhibitior	+	0.8614	86.14%
OATP1B3 inhibitior	+	0.9713	97.13%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7735	77.35%
P-glycoprotein inhibitior	-	0.9168	91.68%
P-glycoprotein substrate	-	0.8294	82.94%
CYP3A4 substrate	+	0.5385	53.85%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.8714	87.14%
CYP3A4 inhibition	-	0.5430	54.30%
CYP2C9 inhibition	-	0.6832	68.32%
CYP2C19 inhibition	-	0.8211	82.11%
CYP2D6 inhibition	-	0.8732	87.32%
CYP1A2 inhibition	-	0.7912	79.12%
CYP2C8 inhibition	-	0.6718	67.18%
CYP inhibitory promiscuity	-	0.7757	77.57%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8930	89.30%
Carcinogenicity (trinary)	Non-required	0.5485	54.85%
Eye corrosion	-	0.9721	97.21%
Eye irritation	+	0.5555	55.55%
Skin irritation	-	0.5889	58.89%
Skin corrosion	-	0.8902	89.02%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7439	74.39%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.5966	59.66%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6944	69.44%
Acute Oral Toxicity (c)	I	0.3375	33.75%
Estrogen receptor binding	+	0.6377	63.77%
Androgen receptor binding	+	0.6465	64.65%
Thyroid receptor binding	-	0.6068	60.68%
Glucocorticoid receptor binding	+	0.7057	70.57%
Aromatase binding	+	0.6811	68.11%
PPAR gamma	+	0.6490	64.90%
Honey bee toxicity	-	0.9378	93.78%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9430	94.30%

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	99.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.58%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.93%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.34%	95.56%
CHEMBL4208	P20618	Proteasome component C5	91.66%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	90.71%	94.73%
CHEMBL1929	P47989	Xanthine dehydrogenase	90.58%	96.12%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.02%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.98%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.93%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.33%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.01%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.76%	86.33%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	85.10%	80.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.79%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.25%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163065028
• LOTUS: LTS0251529
• wikiData: Q104202612