2-Hydroperoxy-9a-methoxy-4,4,7-trimethyl-2,4a,5,6,8a,9-hexahydrobenzo[f][1]benzofuran

Details

• Internal ID: 38cfafba-8344-4b6a-b715-96bd64460172
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 2-hydroperoxy-9a-methoxy-4,4,7-trimethyl-2,4a,5,6,8a,9-hexahydrobenzo[f][1]benzofuran
• InChI: InChI=1S/C16H24O4/c1-10-5-6-12-11(7-10)9-16(18-4)13(15(12,2)3)8-14(19-16)20-17/h7-8,11-12,14,17H,5-6,9H2,1-4H3
• InChI Key: FCCCJMLXLSDJCZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₄
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.16745924 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.50
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9830	98.30%
Caco-2	+	0.7967	79.67%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4643	46.43%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8850	88.50%
OATP1B3 inhibitior	+	0.9250	92.50%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6951	69.51%
P-glycoprotein inhibitior	-	0.9090	90.90%
P-glycoprotein substrate	-	0.7683	76.83%
CYP3A4 substrate	+	0.6484	64.84%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.7866	78.66%
CYP3A4 inhibition	-	0.7910	79.10%
CYP2C9 inhibition	-	0.7479	74.79%
CYP2C19 inhibition	-	0.7329	73.29%
CYP2D6 inhibition	-	0.9089	90.89%
CYP1A2 inhibition	-	0.6325	63.25%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.8317	83.17%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5306	53.06%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.8808	88.08%
Skin irritation	-	0.6610	66.10%
Skin corrosion	-	0.9235	92.35%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4533	45.33%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5561	55.61%
skin sensitisation	-	0.7829	78.29%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6280	62.80%
Acute Oral Toxicity (c)	III	0.4632	46.32%
Estrogen receptor binding	-	0.7364	73.64%
Androgen receptor binding	+	0.5838	58.38%
Thyroid receptor binding	+	0.7196	71.96%
Glucocorticoid receptor binding	-	0.5229	52.29%
Aromatase binding	-	0.5782	57.82%
PPAR gamma	-	0.5889	58.89%
Honey bee toxicity	-	0.8081	80.81%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9722	97.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.14%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.87%	91.11%
CHEMBL1871	P10275	Androgen Receptor	88.66%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.33%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.87%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.77%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.82%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.80%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.84%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.50%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74051596
• LOTUS: LTS0011137
• wikiData: Q104993075