7-(1-Hydroxyethyl)-6-methoxy-3-propan-2-ylidene-1,4-benzodioxin-2-one

Details

• Internal ID: 10476c23-2d73-43da-b1fe-cec6cbc7070a
• Taxonomy: Organoheterocyclic compounds > Benzodioxanes > Benzo-1,4-dioxanes
• IUPAC Name: 7-(1-hydroxyethyl)-6-methoxy-3-propan-2-ylidene-1,4-benzodioxin-2-one
• InChI: InChI=1S/C14H16O5/c1-7(2)13-14(16)19-11-5-9(8(3)15)10(17-4)6-12(11)18-13/h5-6,8,15H,1-4H3
• InChI Key: NIHCHRDUUOVOEE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₅
• Molecular Weight: 264.27 g/mol
• Exact Mass: 264.09977361 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.34
• 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	+	0.9845	98.45%
Caco-2	+	0.7402	74.02%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7059	70.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9348	93.48%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6240	62.40%
P-glycoprotein inhibitior	-	0.8624	86.24%
P-glycoprotein substrate	-	0.9401	94.01%
CYP3A4 substrate	-	0.5425	54.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8301	83.01%
CYP3A4 inhibition	-	0.6060	60.60%
CYP2C9 inhibition	-	0.8209	82.09%
CYP2C19 inhibition	+	0.8246	82.46%
CYP2D6 inhibition	-	0.7421	74.21%
CYP1A2 inhibition	-	0.5759	57.59%
CYP2C8 inhibition	-	0.9372	93.72%
CYP inhibitory promiscuity	+	0.6626	66.26%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9718	97.18%
Carcinogenicity (trinary)	Danger	0.5541	55.41%
Eye corrosion	-	0.9782	97.82%
Eye irritation	+	0.7574	75.74%
Skin irritation	-	0.6681	66.81%
Skin corrosion	-	0.9773	97.73%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7066	70.66%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7834	78.34%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5044	50.44%
Estrogen receptor binding	+	0.6139	61.39%
Androgen receptor binding	-	0.8556	85.56%
Thyroid receptor binding	-	0.5845	58.45%
Glucocorticoid receptor binding	-	0.6171	61.71%
Aromatase binding	+	0.6160	61.60%
PPAR gamma	-	0.4856	48.56%
Honey bee toxicity	-	0.8484	84.84%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9605	96.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.90%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.52%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.68%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.96%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.60%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.97%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.40%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.54%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	83.19%	94.73%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.50%	89.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.45%	82.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.04%	97.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.72%	96.00%
CHEMBL2535	P11166	Glucose transporter	80.53%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.08%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.06%	99.23%

Plants that contains it

• Calea harleyi

Cross-Links

• PubChem: 162967587
• LOTUS: LTS0203968
• wikiData: Q105179812