7-Methoxy-2,4,11-trioxatricyclo[7.3.1.05,10]trideca-1(13),5(10),6,8-tetraen-12-one

Details

• Internal ID: 4d86274c-b29d-4298-8132-6b047d2df253
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-methoxy-2,4,11-trioxatricyclo[7.3.1.05,10]trideca-1(13),5(10),6,8-tetraen-12-one
• InChI: InChI=1S/C11H8O5/c1-13-7-2-6-3-9-11(12)16-10(6)8(4-7)14-5-15-9/h2-4H,5H2,1H3
• InChI Key: NVIUHDMTXPRPCU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₈O₅
• Molecular Weight: 220.18 g/mol
• Exact Mass: 220.03717335 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.53
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9847	98.47%
Caco-2	+	0.5534	55.34%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6733	67.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9598	95.98%
OATP1B3 inhibitior	+	0.9858	98.58%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6786	67.86%
P-glycoprotein inhibitior	-	0.9011	90.11%
P-glycoprotein substrate	-	0.9654	96.54%
CYP3A4 substrate	-	0.6045	60.45%
CYP2C9 substrate	-	0.8376	83.76%
CYP2D6 substrate	-	0.8369	83.69%
CYP3A4 inhibition	+	0.7423	74.23%
CYP2C9 inhibition	+	0.5314	53.14%
CYP2C19 inhibition	+	0.7975	79.75%
CYP2D6 inhibition	+	0.5914	59.14%
CYP1A2 inhibition	+	0.8652	86.52%
CYP2C8 inhibition	-	0.9312	93.12%
CYP inhibitory promiscuity	+	0.7711	77.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5139	51.39%
Eye corrosion	-	0.9059	90.59%
Eye irritation	+	0.8063	80.63%
Skin irritation	-	0.6513	65.13%
Skin corrosion	-	0.9727	97.27%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5145	51.45%
Micronuclear	+	0.7674	76.74%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.7948	79.48%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.5608	56.08%
Acute Oral Toxicity (c)	III	0.7672	76.72%
Estrogen receptor binding	+	0.5555	55.55%
Androgen receptor binding	+	0.7198	71.98%
Thyroid receptor binding	+	0.5185	51.85%
Glucocorticoid receptor binding	-	0.5939	59.39%
Aromatase binding	+	0.6516	65.16%
PPAR gamma	-	0.5757	57.57%
Honey bee toxicity	-	0.8574	85.74%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8162	81.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.61%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.52%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.59%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.12%	93.99%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.03%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.29%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.02%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.93%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.70%	92.62%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.04%	94.80%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.86%	89.34%
CHEMBL2581	P07339	Cathepsin D	83.24%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.99%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	81.89%	94.73%
CHEMBL4208	P20618	Proteasome component C5	81.36%	90.00%

Plants that contains it

• Artemisia vulgaris

Cross-Links

• PubChem: 163189849
• LOTUS: LTS0159606
• wikiData: Q105186256