Erinaceolactone F

Details

• Internal ID: 7b17113d-c5d7-4159-a1e3-af9a38d90284
• Taxonomy: Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides
• IUPAC Name: 4-hydroxy-5-(2-hydroxyethyl)-6-methoxy-3H-2-benzofuran-1-one
• SMILES (Canonical): COC1=C(C(=C2COC(=O)C2=C1)O)CCO
• SMILES (Isomeric): COC1=C(C(=C2COC(=O)C2=C1)O)CCO
• InChI: InChI=1S/C11H12O5/c1-15-9-4-7-8(5-16-11(7)14)10(13)6(9)2-3-12/h4,12-13H,2-3,5H2,1H3
• InChI Key: ZLAMAOMFIPAMPZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₅
• Molecular Weight: 224.21 g/mol
• Exact Mass: 224.06847348 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.61
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9733	97.33%
Caco-2	+	0.6234	62.34%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8080	80.80%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.8491	84.91%
OATP1B3 inhibitior	+	0.9497	94.97%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8689	86.89%
P-glycoprotein inhibitior	-	0.9569	95.69%
P-glycoprotein substrate	-	0.8343	83.43%
CYP3A4 substrate	+	0.5363	53.63%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	-	0.7683	76.83%
CYP3A4 inhibition	-	0.8024	80.24%
CYP2C9 inhibition	-	0.8357	83.57%
CYP2C19 inhibition	-	0.6668	66.68%
CYP2D6 inhibition	-	0.9227	92.27%
CYP1A2 inhibition	+	0.5808	58.08%
CYP2C8 inhibition	-	0.7298	72.98%
CYP inhibitory promiscuity	-	0.7431	74.31%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6057	60.57%
Eye corrosion	-	0.9900	99.00%
Eye irritation	+	0.7949	79.49%
Skin irritation	-	0.8039	80.39%
Skin corrosion	-	0.9580	95.80%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7288	72.88%
Micronuclear	-	0.7541	75.41%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8489	84.89%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7049	70.49%
Acute Oral Toxicity (c)	III	0.5032	50.32%
Estrogen receptor binding	+	0.6234	62.34%
Androgen receptor binding	-	0.5270	52.70%
Thyroid receptor binding	-	0.6451	64.51%
Glucocorticoid receptor binding	+	0.7064	70.64%
Aromatase binding	-	0.7807	78.07%
PPAR gamma	+	0.5668	56.68%
Honey bee toxicity	-	0.8955	89.55%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7249	72.49%
Fish aquatic toxicity	-	0.4212	42.12%

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	96.40%	91.11%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	95.87%	98.21%
CHEMBL2581	P07339	Cathepsin D	94.88%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.80%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.10%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.98%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.89%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.93%	99.17%
CHEMBL2535	P11166	Glucose transporter	86.63%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.85%	89.00%
CHEMBL4208	P20618	Proteasome component C5	84.17%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.05%	96.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.73%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591312
• LOTUS: LTS0194023
• wikiData: Q104202507