(9-Methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-6-yl) acetate

Details

• Internal ID: aea49766-f6fb-4703-be6b-3a238151601f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-6-yl) acetate
• InChI: InChI=1S/C18H22O4/c1-9-8-21-18-15(9)11(3)16-10(2)14(22-12(4)19)7-6-13(16)17(18)20-5/h8,10,14H,6-7H2,1-5H3
• InChI Key: BTBWUYZVPJIRSP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₄
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.15180918 g/mol
• Topological Polar Surface Area (TPSA): 48.70 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.04
• H-Bond Acceptor: 4
• 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	+	0.9929	99.29%
Caco-2	+	0.8640	86.40%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6600	66.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9144	91.44%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.5912	59.12%
P-glycoprotein substrate	-	0.8113	81.13%
CYP3A4 substrate	+	0.6192	61.92%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.7694	76.94%
CYP3A4 inhibition	-	0.7092	70.92%
CYP2C9 inhibition	-	0.7075	70.75%
CYP2C19 inhibition	+	0.6079	60.79%
CYP2D6 inhibition	-	0.9075	90.75%
CYP1A2 inhibition	+	0.8562	85.62%
CYP2C8 inhibition	-	0.5962	59.62%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.4849	48.49%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.8625	86.25%
Skin irritation	-	0.7564	75.64%
Skin corrosion	-	0.9523	95.23%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6569	65.69%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8774	87.74%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.8995	89.95%
Acute Oral Toxicity (c)	III	0.5533	55.33%
Estrogen receptor binding	+	0.5593	55.93%
Androgen receptor binding	+	0.6431	64.31%
Thyroid receptor binding	-	0.5305	53.05%
Glucocorticoid receptor binding	+	0.6820	68.20%
Aromatase binding	-	0.7552	75.52%
PPAR gamma	+	0.6179	61.79%
Honey bee toxicity	-	0.8853	88.53%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9651	96.51%

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	96.62%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.74%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.66%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.42%	99.23%
CHEMBL2581	P07339	Cathepsin D	84.13%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	83.92%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.38%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.79%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.93%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.49%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.37%	94.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.08%	93.56%

Plants that contains it

• Senecio subsessilis

Cross-Links

• PubChem: 162952949
• LOTUS: LTS0183996
• wikiData: Q104945506