Isoochracinol

Details

• Internal ID: a79bf290-51fa-4a44-8d7c-5e21089a66d1
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: 7-hydroxy-3-(2-hydroxyethyl)-3H-2-benzofuran-1-one
• SMILES (Canonical): C1=CC2=C(C(=C1)O)C(=O)OC2CCO
• SMILES (Isomeric): C1=CC2=C(C(=C1)O)C(=O)OC2CCO
• InChI: InChI=1S/C10H10O4/c11-5-4-8-6-2-1-3-7(12)9(6)10(13)14-8/h1-3,8,11-12H,4-5H2
• InChI Key: FDAOUJHEWGCELW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₄
• Molecular Weight: 194.18 g/mol
• Exact Mass: 194.05790880 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 0.99
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 7-hydroxy-3-(2-hydroxyethyl)-3H-2-benzofuran-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.5569	55.69%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7351	73.51%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.8893	88.93%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9597	95.97%
P-glycoprotein inhibitior	-	0.9838	98.38%
P-glycoprotein substrate	-	0.9295	92.95%
CYP3A4 substrate	-	0.5728	57.28%
CYP2C9 substrate	-	0.5487	54.87%
CYP2D6 substrate	-	0.8256	82.56%
CYP3A4 inhibition	-	0.8763	87.63%
CYP2C9 inhibition	-	0.8742	87.42%
CYP2C19 inhibition	-	0.7784	77.84%
CYP2D6 inhibition	-	0.8757	87.57%
CYP1A2 inhibition	-	0.5430	54.30%
CYP2C8 inhibition	-	0.7837	78.37%
CYP inhibitory promiscuity	-	0.8577	85.77%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6153	61.53%
Eye corrosion	-	0.9591	95.91%
Eye irritation	+	0.9018	90.18%
Skin irritation	-	0.6629	66.29%
Skin corrosion	-	0.9523	95.23%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8068	80.68%
Micronuclear	-	0.6708	67.08%
Hepatotoxicity	+	0.6634	66.34%
skin sensitisation	-	0.7123	71.23%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6513	65.13%
Acute Oral Toxicity (c)	III	0.6504	65.04%
Estrogen receptor binding	-	0.7200	72.00%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5142	51.42%
Glucocorticoid receptor binding	-	0.7372	73.72%
Aromatase binding	-	0.8647	86.47%
PPAR gamma	+	0.6110	61.10%
Honey bee toxicity	-	0.9469	94.69%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.6392	63.92%

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	98.03%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.48%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.41%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.80%	94.73%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.34%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.99%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.43%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	82.56%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.37%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11008793
• LOTUS: LTS0271150
• wikiData: Q77491108