9a-methoxy-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-2-one

Details

• Internal ID: 9a02d4bb-739b-42c1-9b23-05e9f9196c69
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 9a-methoxy-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-2-one
• InChI: InChI=1S/C16H22O3/c1-10-5-6-12-11(7-10)9-16(18-4)13(15(12,2)3)8-14(17)19-16/h7-8,11-12H,5-6,9H2,1-4H3
• InChI Key: LOXAFHSXTBLYJE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₃
• Molecular Weight: 262.34 g/mol
• Exact Mass: 262.15689456 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.21
• H-Bond Acceptor: 3
• 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	+	0.9967	99.67%
Caco-2	+	0.8658	86.58%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6280	62.80%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8932	89.32%
OATP1B3 inhibitior	+	0.9681	96.81%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.7566	75.66%
P-glycoprotein inhibitior	-	0.8948	89.48%
P-glycoprotein substrate	-	0.8330	83.30%
CYP3A4 substrate	+	0.6589	65.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8887	88.87%
CYP3A4 inhibition	-	0.8061	80.61%
CYP2C9 inhibition	-	0.6852	68.52%
CYP2C19 inhibition	+	0.5484	54.84%
CYP2D6 inhibition	-	0.9232	92.32%
CYP1A2 inhibition	-	0.6786	67.86%
CYP2C8 inhibition	-	0.6493	64.93%
CYP inhibitory promiscuity	-	0.7822	78.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5161	51.61%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.8296	82.96%
Skin irritation	-	0.6563	65.63%
Skin corrosion	-	0.9501	95.01%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4643	46.43%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5408	54.08%
skin sensitisation	-	0.6548	65.48%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.7951	79.51%
Acute Oral Toxicity (c)	III	0.5763	57.63%
Estrogen receptor binding	-	0.5500	55.00%
Androgen receptor binding	+	0.6183	61.83%
Thyroid receptor binding	+	0.6156	61.56%
Glucocorticoid receptor binding	+	0.5746	57.46%
Aromatase binding	-	0.6347	63.47%
PPAR gamma	+	0.5615	56.15%
Honey bee toxicity	-	0.7749	77.49%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9859	98.59%

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	94.78%	91.11%
CHEMBL1871	P10275	Androgen Receptor	93.12%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.30%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.93%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.73%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.43%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.39%	97.25%
CHEMBL2581	P07339	Cathepsin D	84.68%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.59%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.54%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.10%	85.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.97%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.20%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73811573
• LOTUS: LTS0114796
• wikiData: Q105154972