[1-(8-Hydroxy-5-methoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate

Details

• Internal ID: bc776aca-5806-4448-a5b2-52e36384af3e
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: [1-(8-hydroxy-5-methoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate
• InChI: InChI=1S/C19H20O6/c1-10(2)5-7-15(25-11(3)20)12-9-14(22)17-16(24-4)8-6-13(21)18(17)19(12)23/h5-6,8-9,15,21H,7H2,1-4H3
• InChI Key: ZRTAPXYXXAPASQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₆
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.12598835 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.8046	80.46%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8185	81.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9266	92.66%
OATP1B3 inhibitior	+	0.8580	85.80%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6584	65.84%
P-glycoprotein inhibitior	-	0.5838	58.38%
P-glycoprotein substrate	-	0.8342	83.42%
CYP3A4 substrate	+	0.5456	54.56%
CYP2C9 substrate	-	0.7914	79.14%
CYP2D6 substrate	-	0.8613	86.13%
CYP3A4 inhibition	-	0.8357	83.57%
CYP2C9 inhibition	-	0.5198	51.98%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.7836	78.36%
CYP1A2 inhibition	+	0.5632	56.32%
CYP2C8 inhibition	-	0.6680	66.80%
CYP inhibitory promiscuity	+	0.5121	51.21%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8442	84.42%
Carcinogenicity (trinary)	Non-required	0.6593	65.93%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.5712	57.12%
Skin irritation	-	0.7806	78.06%
Skin corrosion	-	0.9786	97.86%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6635	66.35%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.6870	68.70%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6811	68.11%
Acute Oral Toxicity (c)	III	0.5686	56.86%
Estrogen receptor binding	+	0.7905	79.05%
Androgen receptor binding	+	0.6947	69.47%
Thyroid receptor binding	-	0.5191	51.91%
Glucocorticoid receptor binding	+	0.6961	69.61%
Aromatase binding	-	0.6370	63.70%
PPAR gamma	+	0.7672	76.72%
Honey bee toxicity	-	0.8583	85.83%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9957	99.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.95%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.55%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.65%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.66%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.34%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.33%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.02%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.58%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.80%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.73%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	81.97%	90.20%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.32%	96.67%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.01%	89.62%

Plants that contains it

• Alkanna cappadocica

Cross-Links

• PubChem: 75215540
• LOTUS: LTS0256679
• wikiData: Q105382232