Aspersidone

Details

• Internal ID: 7e3d71ff-7f40-405d-ad8d-79dd82ddf220
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 1-but-2-en-2-yl-2,8-dichloro-9-hydroxy-3-methoxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
• SMILES (Canonical): CC=C(C)C1=C2C(=C(C(=C1Cl)OC)C)OC(=O)C3=C(O2)C=C(C(=C3C)Cl)O
• SMILES (Isomeric): CC=C(C)C1=C2C(=C(C(=C1Cl)OC)C)OC(=O)C3=C(O2)C=C(C(=C3C)Cl)O
• InChI: InChI=1S/C20H18Cl2O5/c1-6-8(2)13-16(22)17(25-5)10(4)18-19(13)26-12-7-11(23)15(21)9(3)14(12)20(24)27-18/h6-7,23H,1-5H3
• InChI Key: XVNAFNBOGQDDHW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈Cl₂O₅
• Molecular Weight: 409.30 g/mol
• Exact Mass: 408.0531291 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 6.07
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.8457	84.57%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5423	54.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.6967	69.67%
OATP1B3 inhibitior	-	0.2613	26.13%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8527	85.27%
P-glycoprotein inhibitior	-	0.6200	62.00%
P-glycoprotein substrate	-	0.9078	90.78%
CYP3A4 substrate	+	0.5768	57.68%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8559	85.59%
CYP3A4 inhibition	-	0.5394	53.94%
CYP2C9 inhibition	-	0.7548	75.48%
CYP2C19 inhibition	+	0.6136	61.36%
CYP2D6 inhibition	-	0.8330	83.30%
CYP1A2 inhibition	-	0.7930	79.30%
CYP2C8 inhibition	+	0.6641	66.41%
CYP inhibitory promiscuity	+	0.6344	63.44%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8201	82.01%
Carcinogenicity (trinary)	Danger	0.7283	72.83%
Eye corrosion	-	0.9856	98.56%
Eye irritation	+	0.5560	55.60%
Skin irritation	-	0.6804	68.04%
Skin corrosion	-	0.9614	96.14%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5279	52.79%
Micronuclear	+	0.7248	72.48%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.7854	78.54%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6109	61.09%
Acute Oral Toxicity (c)	II	0.4368	43.68%
Estrogen receptor binding	+	0.8728	87.28%
Androgen receptor binding	-	0.5129	51.29%
Thyroid receptor binding	+	0.7321	73.21%
Glucocorticoid receptor binding	+	0.7322	73.22%
Aromatase binding	+	0.6602	66.02%
PPAR gamma	+	0.8116	81.16%
Honey bee toxicity	-	0.8546	85.46%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9961	99.61%

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	99.21%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.27%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	95.68%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.60%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.12%	94.00%
CHEMBL4040	P28482	MAP kinase ERK2	92.67%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.61%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.99%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.57%	89.00%
CHEMBL2535	P11166	Glucose transporter	81.88%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.36%	97.21%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	80.57%	98.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586426
• LOTUS: LTS0082872
• wikiData: Q77506307