2-hydroxy-5-propyl-2,5,6,7a-tetrahydro-1aH-oxireno[2,3-g]isochromene-3,7-dione

Details

• Internal ID: b7b47a97-89ac-4261-95ea-06dd7c9627a9
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 2-hydroxy-5-propyl-2,5,6,7a-tetrahydro-1aH-oxireno[2,3-g]isochromene-3,7-dione
• InChI: InChI=1S/C12H14O5/c1-2-3-5-4-6-7(12(15)16-5)9(14)11-10(17-11)8(6)13/h5,9-11,14H,2-4H2,1H3
• InChI Key: HNHUZZHNVSTBDM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₅
• Molecular Weight: 238.24 g/mol
• Exact Mass: 238.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.10 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.11
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9415	94.15%
Caco-2	-	0.6174	61.74%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6817	68.17%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.8987	89.87%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9394	93.94%
P-glycoprotein inhibitior	-	0.9073	90.73%
P-glycoprotein substrate	-	0.8580	85.80%
CYP3A4 substrate	-	0.5441	54.41%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8830	88.30%
CYP3A4 inhibition	-	0.7898	78.98%
CYP2C9 inhibition	-	0.8564	85.64%
CYP2C19 inhibition	-	0.8565	85.65%
CYP2D6 inhibition	-	0.9031	90.31%
CYP1A2 inhibition	-	0.7876	78.76%
CYP2C8 inhibition	-	0.9494	94.94%
CYP inhibitory promiscuity	-	0.8749	87.49%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4733	47.33%
Eye corrosion	-	0.9747	97.47%
Eye irritation	-	0.6794	67.94%
Skin irritation	-	0.6083	60.83%
Skin corrosion	-	0.9030	90.30%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7254	72.54%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.7427	74.27%
skin sensitisation	-	0.7727	77.27%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7090	70.90%
Acute Oral Toxicity (c)	III	0.5184	51.84%
Estrogen receptor binding	-	0.5055	50.55%
Androgen receptor binding	-	0.5819	58.19%
Thyroid receptor binding	-	0.5198	51.98%
Glucocorticoid receptor binding	+	0.5816	58.16%
Aromatase binding	-	0.8257	82.57%
PPAR gamma	-	0.5834	58.34%
Honey bee toxicity	-	0.9408	94.08%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9220	92.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.01%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.87%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.67%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.61%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.50%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.08%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.05%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	84.49%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.41%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.27%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.95%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10421690
• LOTUS: LTS0147937
• wikiData: Q104168026