9-methoxy-7-methyl-2-propan-2-ylidene-7,9-dihydro-6H-furo[3,2-h]isochromen-3-one

Details

• Internal ID: 28d97726-0516-4fe0-9b36-322c6d77b020
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 9-methoxy-7-methyl-2-propan-2-ylidene-7,9-dihydro-6H-furo[3,2-h]isochromen-3-one
• InChI: InChI=1S/C16H18O4/c1-8(2)14-13(17)11-6-5-10-7-9(3)19-16(18-4)12(10)15(11)20-14/h5-6,9,16H,7H2,1-4H3
• InChI Key: LJIFRPHOUJGTPG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₄
• Molecular Weight: 274.31 g/mol
• Exact Mass: 274.12050905 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.16
• H-Bond Acceptor: 4
• 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	+	0.9938	99.38%
Caco-2	+	0.7758	77.58%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6987	69.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9031	90.31%
OATP1B3 inhibitior	+	0.9346	93.46%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6697	66.97%
P-glycoprotein inhibitior	-	0.7869	78.69%
P-glycoprotein substrate	-	0.7098	70.98%
CYP3A4 substrate	+	0.5441	54.41%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8363	83.63%
CYP3A4 inhibition	+	0.7619	76.19%
CYP2C9 inhibition	-	0.7200	72.00%
CYP2C19 inhibition	+	0.9057	90.57%
CYP2D6 inhibition	-	0.6469	64.69%
CYP1A2 inhibition	+	0.6912	69.12%
CYP2C8 inhibition	-	0.8742	87.42%
CYP inhibitory promiscuity	+	0.8263	82.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.5150	51.50%
Eye corrosion	-	0.9805	98.05%
Eye irritation	+	0.7536	75.36%
Skin irritation	-	0.7928	79.28%
Skin corrosion	-	0.9698	96.98%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5125	51.25%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.5270	52.70%
skin sensitisation	-	0.6425	64.25%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.5187	51.87%
Acute Oral Toxicity (c)	III	0.3634	36.34%
Estrogen receptor binding	+	0.7505	75.05%
Androgen receptor binding	+	0.5264	52.64%
Thyroid receptor binding	-	0.5946	59.46%
Glucocorticoid receptor binding	+	0.5577	55.77%
Aromatase binding	+	0.6558	65.58%
PPAR gamma	+	0.7114	71.14%
Honey bee toxicity	-	0.8249	82.49%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9780	97.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	97.03%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.74%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.40%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.71%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.05%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.69%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.39%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.85%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.83%	92.94%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	82.37%	95.53%
CHEMBL4208	P20618	Proteasome component C5	81.96%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.03%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.53%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75069039
• LOTUS: LTS0122531
• wikiData: Q104171004