5,6,7,8,9,12-Hexahydro-11-isopentyl-10-methoxynaphtho [2,1-b]furan

Details

• Internal ID: f0335388-17c5-4652-a1e0-d4f3f3d90610
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 8-methoxy-7-(3-methylbutyl)-5a,6,7,8,9,9a-hexahydrobenzo[e][1]benzofuran
• InChI: InChI=1S/C18H26O2/c1-12(2)4-5-14-10-13-6-7-17-15(8-9-20-17)16(13)11-18(14)19-3/h6-9,12-14,16,18H,4-5,10-11H2,1-3H3
• InChI Key: WCKLATQRIZRDKG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₂
• Molecular Weight: 274.40 g/mol
• Exact Mass: 274.193280068 g/mol
• Topological Polar Surface Area (TPSA): 22.40 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.87
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9483	94.83%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4138	41.38%
OATP2B1 inhibitior	-	0.8634	86.34%
OATP1B1 inhibitior	+	0.9166	91.66%
OATP1B3 inhibitior	+	0.9268	92.68%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8537	85.37%
P-glycoprotein inhibitior	-	0.7693	76.93%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.5818	58.18%
CYP2C9 substrate	-	0.6055	60.55%
CYP2D6 substrate	-	0.7273	72.73%
CYP3A4 inhibition	-	0.7734	77.34%
CYP2C9 inhibition	-	0.7741	77.41%
CYP2C19 inhibition	+	0.6766	67.66%
CYP2D6 inhibition	-	0.8821	88.21%
CYP1A2 inhibition	+	0.5385	53.85%
CYP2C8 inhibition	-	0.6481	64.81%
CYP inhibitory promiscuity	+	0.6907	69.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5817	58.17%
Eye corrosion	-	0.9788	97.88%
Eye irritation	-	0.9830	98.30%
Skin irritation	-	0.7654	76.54%
Skin corrosion	-	0.9579	95.79%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8448	84.48%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.7159	71.59%
skin sensitisation	-	0.5850	58.50%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6777	67.77%
Acute Oral Toxicity (c)	III	0.6269	62.69%
Estrogen receptor binding	-	0.4937	49.37%
Androgen receptor binding	+	0.5849	58.49%
Thyroid receptor binding	+	0.5248	52.48%
Glucocorticoid receptor binding	-	0.5746	57.46%
Aromatase binding	-	0.6339	63.39%
PPAR gamma	-	0.7452	74.52%
Honey bee toxicity	-	0.8351	83.51%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9879	98.79%

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	96.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.96%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.51%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.34%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.73%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.66%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.43%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	89.55%	95.93%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.69%	89.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.56%	97.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.31%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.28%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.13%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.54%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	80.17%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590860
• LOTUS: LTS0160588
• wikiData: Q104200090