Pseudoanguillosporin A

Details

• Internal ID: fdf9bb4c-81ea-4c69-8efc-48454f2bce6e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3R)-3-heptyl-5-methyl-3,4-dihydro-1H-isochromene-6,8-diol
• InChI: InChI=1S/C17H26O3/c1-3-4-5-6-7-8-13-9-14-12(2)16(18)10-17(19)15(14)11-20-13/h10,13,18-19H,3-9,11H2,1-2H3/t13-/m1/s1
• InChI Key: CHHKGJIZUJUBDN-CYBMUJFWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.21
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• 1159392-22-9
• (3R)-3-heptyl-5-methyl-3,4-dihydro-1H-isochromene-6,8-diol
• CHEMBL3580981
• (R)-3-Heptyl-5-methylisochroman-6,8-diol
• J-003341

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9755	97.55%
Caco-2	+	0.7984	79.84%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7245	72.45%
OATP2B1 inhibitior	-	0.8503	85.03%
OATP1B1 inhibitior	+	0.8951	89.51%
OATP1B3 inhibitior	+	0.9186	91.86%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5749	57.49%
P-glycoprotein inhibitior	-	0.8717	87.17%
P-glycoprotein substrate	-	0.5939	59.39%
CYP3A4 substrate	-	0.5115	51.15%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	+	0.4495	44.95%
CYP3A4 inhibition	+	0.5200	52.00%
CYP2C9 inhibition	-	0.7579	75.79%
CYP2C19 inhibition	+	0.5960	59.60%
CYP2D6 inhibition	-	0.8404	84.04%
CYP1A2 inhibition	+	0.7570	75.70%
CYP2C8 inhibition	+	0.5624	56.24%
CYP inhibitory promiscuity	+	0.5526	55.26%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7285	72.85%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.6252	62.52%
Skin irritation	-	0.7793	77.93%
Skin corrosion	-	0.9132	91.32%
Ames mutagenesis	-	0.7378	73.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6631	66.31%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6202	62.02%
skin sensitisation	-	0.7916	79.16%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6777	67.77%
Acute Oral Toxicity (c)	III	0.5780	57.80%
Estrogen receptor binding	+	0.7841	78.41%
Androgen receptor binding	+	0.7081	70.81%
Thyroid receptor binding	+	0.7071	70.71%
Glucocorticoid receptor binding	-	0.5503	55.03%
Aromatase binding	-	0.8154	81.54%
PPAR gamma	+	0.6873	68.73%
Honey bee toxicity	-	0.9816	98.16%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7771	77.71%
Fish aquatic toxicity	+	0.9755	97.55%

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	97.37%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.09%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.13%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.34%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.21%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.17%	93.40%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.00%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	84.92%	97.79%
CHEMBL3401	O75469	Pregnane X receptor	83.75%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.56%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.34%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.38%	89.00%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.22%	80.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.87%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.35%	97.21%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.00%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 42605288
• LOTUS: LTS0052982
• wikiData: Q77564875