5,7-Dimethoxy-3-propan-2-ylidene-1,4-benzodioxin-2-one

Details

• Internal ID: 5af11b00-27f3-44e8-bac9-1da308c27316
• Taxonomy: Organoheterocyclic compounds > Benzodioxanes > Benzo-1,4-dioxanes
• IUPAC Name: 5,7-dimethoxy-3-propan-2-ylidene-1,4-benzodioxin-2-one
• SMILES (Canonical): CC(=C1C(=O)OC2=C(O1)C(=CC(=C2)OC)OC)C
• SMILES (Isomeric): CC(=C1C(=O)OC2=C(O1)C(=CC(=C2)OC)OC)C
• InChI: InChI=1S/C13H14O5/c1-7(2)11-13(14)17-10-6-8(15-3)5-9(16-4)12(10)18-11/h5-6H,1-4H3
• InChI Key: IGJKBSVUXKNEFG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₅
• Molecular Weight: 250.25 g/mol
• Exact Mass: 250.08412354 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.30
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.7889	78.89%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6599	65.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9328	93.28%
OATP1B3 inhibitior	+	0.9691	96.91%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6362	63.62%
P-glycoprotein inhibitior	-	0.8763	87.63%
P-glycoprotein substrate	-	0.9497	94.97%
CYP3A4 substrate	-	0.5585	55.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8530	85.30%
CYP3A4 inhibition	+	0.5936	59.36%
CYP2C9 inhibition	-	0.8241	82.41%
CYP2C19 inhibition	+	0.9071	90.71%
CYP2D6 inhibition	-	0.7637	76.37%
CYP1A2 inhibition	+	0.7512	75.12%
CYP2C8 inhibition	-	0.8745	87.45%
CYP inhibitory promiscuity	+	0.8566	85.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9718	97.18%
Carcinogenicity (trinary)	Danger	0.4752	47.52%
Eye corrosion	-	0.9698	96.98%
Eye irritation	+	0.9429	94.29%
Skin irritation	-	0.7236	72.36%
Skin corrosion	-	0.9799	97.99%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6411	64.11%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.7670	76.70%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.6461	64.61%
Acute Oral Toxicity (c)	III	0.4755	47.55%
Estrogen receptor binding	+	0.5795	57.95%
Androgen receptor binding	-	0.7522	75.22%
Thyroid receptor binding	-	0.6144	61.44%
Glucocorticoid receptor binding	-	0.6015	60.15%
Aromatase binding	+	0.6981	69.81%
PPAR gamma	-	0.5745	57.45%
Honey bee toxicity	-	0.8543	85.43%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5649	56.49%
Fish aquatic toxicity	+	0.9719	97.19%

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	95.25%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.35%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.85%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.46%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.99%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.32%	86.33%
CHEMBL4208	P20618	Proteasome component C5	89.04%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.16%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	83.47%	94.73%
CHEMBL2581	P07339	Cathepsin D	82.62%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.25%	99.23%

Plants that contains it

• Calea szyszylowiczii

Cross-Links

• PubChem: 163047407
• LOTUS: LTS0093346
• wikiData: Q105112665