Oospoglycol

Details

• Internal ID: c3fa1759-33c3-4865-a6c3-777cbb0f1390
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 4-(1,2-dihydroxyethyl)-8-hydroxyisochromen-1-one
• SMILES (Canonical): C1=CC2=C(C(=C1)O)C(=O)OC=C2C(CO)O
• SMILES (Isomeric): C1=CC2=C(C(=C1)O)C(=O)OC=C2C(CO)O
• InChI: InChI=1S/C11H10O5/c12-4-9(14)7-5-16-11(15)10-6(7)2-1-3-8(10)13/h1-3,5,9,12-14H,4H2
• InChI Key: DBMDPIZXLKUXHX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₅
• Molecular Weight: 222.19 g/mol
• Exact Mass: 222.05282342 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.52
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• Oospoglycol
• DTXSID80955180
• 4-(1,2-di-hydroxyethyl)-8-hydroxyisocoumarin
• 4-(1,2-Dihydroxyethyl)-8-hydroxy-1H-2-benzopyran-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9099	90.99%
Caco-2	-	0.6683	66.83%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5794	57.94%
OATP2B1 inhibitior	-	0.7218	72.18%
OATP1B1 inhibitior	+	0.9357	93.57%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9390	93.90%
P-glycoprotein inhibitior	-	0.9735	97.35%
P-glycoprotein substrate	-	0.9375	93.75%
CYP3A4 substrate	-	0.5201	52.01%
CYP2C9 substrate	-	0.5587	55.87%
CYP2D6 substrate	-	0.8626	86.26%
CYP3A4 inhibition	-	0.8949	89.49%
CYP2C9 inhibition	-	0.9686	96.86%
CYP2C19 inhibition	-	0.9366	93.66%
CYP2D6 inhibition	-	0.9112	91.12%
CYP1A2 inhibition	-	0.7364	73.64%
CYP2C8 inhibition	-	0.8419	84.19%
CYP inhibitory promiscuity	-	0.9277	92.77%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6119	61.19%
Eye corrosion	-	0.9849	98.49%
Eye irritation	+	0.8434	84.34%
Skin irritation	-	0.7364	73.64%
Skin corrosion	-	0.9669	96.69%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9266	92.66%
Micronuclear	+	0.5433	54.33%
Hepatotoxicity	-	0.5696	56.96%
skin sensitisation	-	0.8474	84.74%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7762	77.62%
Acute Oral Toxicity (c)	II	0.4420	44.20%
Estrogen receptor binding	-	0.6715	67.15%
Androgen receptor binding	+	0.5861	58.61%
Thyroid receptor binding	+	0.5404	54.04%
Glucocorticoid receptor binding	+	0.8055	80.55%
Aromatase binding	-	0.7212	72.12%
PPAR gamma	+	0.6454	64.54%
Honey bee toxicity	-	0.8665	86.65%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.4547	45.47%

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	98.16%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.00%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.99%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.55%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.35%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.92%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.99%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.25%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.98%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.19%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5491658
• LOTUS: LTS0158549
• wikiData: Q82934666