Isousnic acid

Details

• Internal ID: 9ff67b3a-5811-4770-b165-33b28654a703
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Acetophenones
• IUPAC Name: 2,8-diacetyl-3,7,9-trihydroxy-6,9b-dimethyldibenzofuran-1-one
• InChI: InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)15(23)13-16(6)25-10-5-9(21)11(7(2)19)17(24)18(10,13)4/h5,21-23H,1-4H3
• InChI Key: GRIDHCOCFJSWSY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₇
• Molecular Weight: 344.30 g/mol
• Exact Mass: 344.08960285 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• (+/-)-ISOUSNIC ACID
• CHEMBL2227776

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.6267	62.67%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7611	76.11%
OATP2B1 inhibitior	-	0.7129	71.29%
OATP1B1 inhibitior	-	0.6332	63.32%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7382	73.82%
P-glycoprotein inhibitior	-	0.8945	89.45%
P-glycoprotein substrate	-	0.7757	77.57%
CYP3A4 substrate	+	0.5770	57.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8643	86.43%
CYP3A4 inhibition	-	0.8281	82.81%
CYP2C9 inhibition	+	0.9194	91.94%
CYP2C19 inhibition	-	0.7857	78.57%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	+	0.9107	91.07%
CYP2C8 inhibition	-	0.7105	71.05%
CYP inhibitory promiscuity	+	0.8952	89.52%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Danger	0.5308	53.08%
Eye corrosion	-	0.9826	98.26%
Eye irritation	+	0.8533	85.33%
Skin irritation	-	0.5626	56.26%
Skin corrosion	-	0.9042	90.42%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6924	69.24%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.7552	75.52%
skin sensitisation	-	0.6645	66.45%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5766	57.66%
Acute Oral Toxicity (c)	III	0.4795	47.95%
Estrogen receptor binding	+	0.5993	59.93%
Androgen receptor binding	+	0.5820	58.20%
Thyroid receptor binding	-	0.6494	64.94%
Glucocorticoid receptor binding	-	0.6583	65.83%
Aromatase binding	-	0.6924	69.24%
PPAR gamma	+	0.6623	66.23%
Honey bee toxicity	-	0.8974	89.74%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9895	98.95%

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	96.75%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.00%	99.23%
CHEMBL2581	P07339	Cathepsin D	87.91%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.07%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.64%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.64%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.21%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.54%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.28%	85.30%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.80%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 621371
• LOTUS: LTS0273653
• wikiData: Q77511961