9-Methoxy-4-(methoxymethyl)-3,5-dimethylbenzo[f][1]benzofuran

Details

• Internal ID: ee4d8d6a-9ea1-4a07-bb98-5cbbcd4b7001
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 9-methoxy-4-(methoxymethyl)-3,5-dimethylbenzo[f][1]benzofuran
• InChI: InChI=1S/C17H18O3/c1-10-6-5-7-12-14(10)13(9-18-3)15-11(2)8-20-17(15)16(12)19-4/h5-8H,9H2,1-4H3
• InChI Key: ZYMDFTSPQAXDMT-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₃
• Molecular Weight: 270.32 g/mol
• Exact Mass: 270.125594432 g/mol
• Topological Polar Surface Area (TPSA): 31.60 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.36
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.7967	79.67%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5621	56.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8931	89.31%
OATP1B3 inhibitior	+	0.9038	90.38%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6545	65.45%
P-glycoprotein inhibitior	-	0.8629	86.29%
P-glycoprotein substrate	-	0.8402	84.02%
CYP3A4 substrate	+	0.5634	56.34%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	+	0.3515	35.15%
CYP3A4 inhibition	-	0.6004	60.04%
CYP2C9 inhibition	+	0.5670	56.70%
CYP2C19 inhibition	+	0.7173	71.73%
CYP2D6 inhibition	-	0.6242	62.42%
CYP1A2 inhibition	+	0.8788	87.88%
CYP2C8 inhibition	+	0.7279	72.79%
CYP inhibitory promiscuity	+	0.8126	81.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9218	92.18%
Carcinogenicity (trinary)	Warning	0.4203	42.03%
Eye corrosion	-	0.9762	97.62%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.8394	83.94%
Skin corrosion	-	0.9791	97.91%
Ames mutagenesis	+	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4573	45.73%
Micronuclear	-	0.5426	54.26%
Hepatotoxicity	+	0.5747	57.47%
skin sensitisation	-	0.5919	59.19%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8532	85.32%
Acute Oral Toxicity (c)	III	0.6138	61.38%
Estrogen receptor binding	+	0.6463	64.63%
Androgen receptor binding	+	0.5739	57.39%
Thyroid receptor binding	+	0.5543	55.43%
Glucocorticoid receptor binding	+	0.6515	65.15%
Aromatase binding	+	0.5590	55.90%
PPAR gamma	+	0.5992	59.92%
Honey bee toxicity	-	0.8874	88.74%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.8897	88.97%

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	93.57%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.16%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.39%	94.00%
CHEMBL1907	P15144	Aminopeptidase N	87.60%	93.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.23%	95.56%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	86.20%	94.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.64%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.75%	98.95%
CHEMBL4302	P08183	P-glycoprotein 1	81.05%	92.98%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.98%	99.17%

Plants that contains it

• Senecio coronatus

Cross-Links

• PubChem: 86132230
• LOTUS: LTS0177182
• wikiData: Q105386257