Pyrenochaetoxy A

Details

• Internal ID: 4fb4ff7e-4291-4c7f-b482-533353f9b051
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: (1S)-1-(2,6-dimethoxyphenyl)-6-(hydroxymethyl)-7-methoxy-1,3-dihydro-2-benzofuran-4-ol
• InChI: InChI=1S/C18H20O6/c1-21-13-5-4-6-14(22-2)16(13)18-15-11(9-24-18)12(20)7-10(8-19)17(15)23-3/h4-7,18-20H,8-9H2,1-3H3/t18-/m0/s1
• InChI Key: SUOTVBSEGVTHRV-SFHVURJKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₆
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.12598835 g/mol
• Topological Polar Surface Area (TPSA): 77.40 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9681	96.81%
Caco-2	+	0.8289	82.89%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7801	78.01%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9252	92.52%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6483	64.83%
P-glycoprotein inhibitior	-	0.7071	70.71%
P-glycoprotein substrate	-	0.7361	73.61%
CYP3A4 substrate	+	0.5649	56.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4088	40.88%
CYP3A4 inhibition	-	0.6391	63.91%
CYP2C9 inhibition	+	0.7657	76.57%
CYP2C19 inhibition	+	0.7894	78.94%
CYP2D6 inhibition	-	0.8867	88.67%
CYP1A2 inhibition	+	0.6983	69.83%
CYP2C8 inhibition	+	0.5963	59.63%
CYP inhibitory promiscuity	+	0.9296	92.96%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5201	52.01%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.7561	75.61%
Skin irritation	-	0.8454	84.54%
Skin corrosion	-	0.9630	96.30%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6474	64.74%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8666	86.66%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8015	80.15%
Acute Oral Toxicity (c)	III	0.5656	56.56%
Estrogen receptor binding	+	0.6810	68.10%
Androgen receptor binding	+	0.6609	66.09%
Thyroid receptor binding	+	0.6405	64.05%
Glucocorticoid receptor binding	+	0.7830	78.30%
Aromatase binding	-	0.5530	55.30%
PPAR gamma	+	0.7615	76.15%
Honey bee toxicity	-	0.9225	92.25%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9124	91.24%

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	98.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.30%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	96.99%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.00%	86.33%
CHEMBL2535	P11166	Glucose transporter	91.32%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.30%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.41%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.91%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.36%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.65%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.74%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.16%	89.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.47%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.26%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585511
• LOTUS: LTS0153420
• wikiData: Q77424203