7-acetyl-6-hydroxy-3-propan-2-ylidene-1,4-benzodioxin-2-one

Details

• Internal ID: 91bd3575-d12a-4d9b-b311-3c91ee90a5a5
• Taxonomy: Organoheterocyclic compounds > Benzodioxanes > Benzo-1,4-dioxanes
• IUPAC Name: 7-acetyl-6-hydroxy-3-propan-2-ylidene-1,4-benzodioxin-2-one
• InChI: InChI=1S/C13H12O5/c1-6(2)12-13(16)18-10-4-8(7(3)14)9(15)5-11(10)17-12/h4-5,15H,1-3H3
• InChI Key: QVKZZEJKDSKKMC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₅
• Molecular Weight: 248.23 g/mol
• Exact Mass: 248.06847348 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.19
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9829	98.29%
Caco-2	+	0.6751	67.51%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7673	76.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9361	93.61%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7999	79.99%
P-glycoprotein inhibitior	-	0.9204	92.04%
P-glycoprotein substrate	-	0.9620	96.20%
CYP3A4 substrate	-	0.6158	61.58%
CYP2C9 substrate	-	0.7746	77.46%
CYP2D6 substrate	-	0.8866	88.66%
CYP3A4 inhibition	-	0.8077	80.77%
CYP2C9 inhibition	+	0.5790	57.90%
CYP2C19 inhibition	-	0.5281	52.81%
CYP2D6 inhibition	-	0.8976	89.76%
CYP1A2 inhibition	-	0.7415	74.15%
CYP2C8 inhibition	-	0.9203	92.03%
CYP inhibitory promiscuity	-	0.6437	64.37%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.9918	99.18%
Carcinogenicity (trinary)	Danger	0.5009	50.09%
Eye corrosion	-	0.9851	98.51%
Eye irritation	+	0.9481	94.81%
Skin irritation	-	0.5684	56.84%
Skin corrosion	-	0.9463	94.63%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7845	78.45%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5908	59.08%
skin sensitisation	-	0.6698	66.98%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5648	56.48%
Acute Oral Toxicity (c)	III	0.5412	54.12%
Estrogen receptor binding	-	0.5913	59.13%
Androgen receptor binding	-	0.7978	79.78%
Thyroid receptor binding	-	0.7208	72.08%
Glucocorticoid receptor binding	-	0.7485	74.85%
Aromatase binding	+	0.6205	62.05%
PPAR gamma	-	0.6447	64.47%
Honey bee toxicity	-	0.9637	96.37%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.9839	98.39%

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	97.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.89%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.89%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.56%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.98%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.47%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.42%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.88%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.34%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.55%	94.00%

Plants that contains it

• Pojarkovia pojarkovae

Cross-Links

• PubChem: 45122036
• LOTUS: LTS0172505
• wikiData: Q105228732