9a-Methoxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione

Details

• Internal ID: f992bb0c-755e-4da8-9dc6-b210f286a035
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 9a-methoxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione
• InChI: InChI=1S/C16H18O4/c1-9-5-6-13(17)12-8-16(19-4)11(7-15(9,12)3)10(2)14(18)20-16/h5-6,8-9H,7H2,1-4H3
• InChI Key: NDZDSGGUQYVLAF-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): 52.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.31
• 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	+	0.9961	99.61%
Caco-2	+	0.8704	87.04%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5678	56.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9184	91.84%
OATP1B3 inhibitior	+	0.9364	93.64%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7517	75.17%
P-glycoprotein inhibitior	-	0.8390	83.90%
P-glycoprotein substrate	-	0.8533	85.33%
CYP3A4 substrate	+	0.6152	61.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8982	89.82%
CYP3A4 inhibition	-	0.7091	70.91%
CYP2C9 inhibition	-	0.8482	84.82%
CYP2C19 inhibition	-	0.9095	90.95%
CYP2D6 inhibition	-	0.9613	96.13%
CYP1A2 inhibition	+	0.6253	62.53%
CYP2C8 inhibition	-	0.6938	69.38%
CYP inhibitory promiscuity	-	0.5496	54.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Danger	0.3992	39.92%
Eye corrosion	-	0.9782	97.82%
Eye irritation	-	0.8515	85.15%
Skin irritation	-	0.6097	60.97%
Skin corrosion	-	0.9239	92.39%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6781	67.81%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5449	54.49%
skin sensitisation	-	0.7225	72.25%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.7687	76.87%
Acute Oral Toxicity (c)	III	0.5554	55.54%
Estrogen receptor binding	-	0.8078	80.78%
Androgen receptor binding	-	0.4933	49.33%
Thyroid receptor binding	-	0.4890	48.90%
Glucocorticoid receptor binding	-	0.6720	67.20%
Aromatase binding	-	0.6118	61.18%
PPAR gamma	-	0.6963	69.63%
Honey bee toxicity	-	0.8257	82.57%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9910	99.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.71%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.49%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.16%	91.11%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.73%	82.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.52%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.32%	99.23%
CHEMBL4208	P20618	Proteasome component C5	85.06%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.58%	91.07%
CHEMBL1937	Q92769	Histone deacetylase 2	84.43%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.51%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.66%	95.89%
CHEMBL1871	P10275	Androgen Receptor	82.38%	96.43%
CHEMBL2581	P07339	Cathepsin D	81.44%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.71%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.12%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162909798
• LOTUS: LTS0179744
• wikiData: Q104172382