Aspergentisyl A

Details

• Internal ID: a04c71e3-acd9-4de3-a67e-f18373809929
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: 2-hepta-3,5-dienyl-3-(hydroxymethyl)benzene-1,4-diol
• InChI: InChI=1S/C14H18O3/c1-2-3-4-5-6-7-11-12(10-15)14(17)9-8-13(11)16/h2-5,8-9,15-17H,6-7,10H2,1H3
• InChI Key: BLJACAZTWNHFLF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• 2-hepta-3,5-dienyl-3-(hydroxymethyl)benzene-1,4-diol
• RefChem:114786
• CHEBI:219550

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9782	97.82%
Caco-2	+	0.5879	58.79%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.9067	90.67%
OATP2B1 inhibitior	-	0.7184	71.84%
OATP1B1 inhibitior	+	0.7955	79.55%
OATP1B3 inhibitior	+	0.9606	96.06%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7588	75.88%
BSEP inhibitior	-	0.6817	68.17%
P-glycoprotein inhibitior	-	0.9574	95.74%
P-glycoprotein substrate	-	0.9236	92.36%
CYP3A4 substrate	-	0.5946	59.46%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.7105	71.05%
CYP3A4 inhibition	-	0.5471	54.71%
CYP2C9 inhibition	-	0.5166	51.66%
CYP2C19 inhibition	-	0.5349	53.49%
CYP2D6 inhibition	-	0.8391	83.91%
CYP1A2 inhibition	+	0.7077	70.77%
CYP2C8 inhibition	-	0.9000	90.00%
CYP inhibitory promiscuity	+	0.5602	56.02%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8450	84.50%
Carcinogenicity (trinary)	Non-required	0.7471	74.71%
Eye corrosion	-	0.9065	90.65%
Eye irritation	+	0.8355	83.55%
Skin irritation	-	0.6086	60.86%
Skin corrosion	-	0.8751	87.51%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3805	38.05%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.6609	66.09%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6869	68.69%
Acute Oral Toxicity (c)	III	0.7121	71.21%
Estrogen receptor binding	-	0.4809	48.09%
Androgen receptor binding	+	0.6930	69.30%
Thyroid receptor binding	+	0.5140	51.40%
Glucocorticoid receptor binding	+	0.5468	54.68%
Aromatase binding	+	0.5600	56.00%
PPAR gamma	+	0.8224	82.24%
Honey bee toxicity	-	0.9733	97.33%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9469	94.69%

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	94.22%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.07%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	87.07%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	84.14%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.73%	95.56%
CHEMBL1977	P11473	Vitamin D receptor	83.54%	99.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.44%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.12%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.63%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.48%	93.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.48%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586288
• LOTUS: LTS0157177
• wikiData: Q77503124