5-ethoxy-7,7-dimethyl-5,5a,6,8,8a,9-hexahydro-4H-azuleno[5,6-c]furan-9-ol

Details

• Internal ID: 07a2aa58-c8bc-4e4d-899e-b9a3a4f9b926
• Taxonomy: Organoheterocyclic compounds > Cycloheptafurans
• IUPAC Name: 5-ethoxy-7,7-dimethyl-5,5a,6,8,8a,9-hexahydro-4H-azuleno[5,6-c]furan-9-ol
• InChI: InChI=1S/C16H24O3/c1-4-19-14-5-10-8-18-9-13(10)15(17)12-7-16(2,3)6-11(12)14/h8-9,11-12,14-15,17H,4-7H2,1-3H3
• InChI Key: LKVGLKSHOUPBIP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₃
• Molecular Weight: 264.36 g/mol
• Exact Mass: 264.17254462 g/mol
• Topological Polar Surface Area (TPSA): 42.60 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.33
• H-Bond Acceptor: 3
• 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	+	0.9927	99.27%
Caco-2	+	0.7955	79.55%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6025	60.25%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.8986	89.86%
OATP1B3 inhibitior	+	0.9391	93.91%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6837	68.37%
P-glycoprotein inhibitior	-	0.8862	88.62%
P-glycoprotein substrate	-	0.7558	75.58%
CYP3A4 substrate	+	0.5692	56.92%
CYP2C9 substrate	-	0.5957	59.57%
CYP2D6 substrate	+	0.3663	36.63%
CYP3A4 inhibition	-	0.8915	89.15%
CYP2C9 inhibition	+	0.5425	54.25%
CYP2C19 inhibition	+	0.5989	59.89%
CYP2D6 inhibition	-	0.9191	91.91%
CYP1A2 inhibition	-	0.5732	57.32%
CYP2C8 inhibition	-	0.7026	70.26%
CYP inhibitory promiscuity	-	0.6454	64.54%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5617	56.17%
Eye corrosion	-	0.9751	97.51%
Eye irritation	-	0.9614	96.14%
Skin irritation	-	0.8597	85.97%
Skin corrosion	-	0.9512	95.12%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7022	70.22%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5039	50.39%
skin sensitisation	-	0.7074	70.74%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.6597	65.97%
Acute Oral Toxicity (c)	III	0.5980	59.80%
Estrogen receptor binding	+	0.5680	56.80%
Androgen receptor binding	-	0.5431	54.31%
Thyroid receptor binding	+	0.6411	64.11%
Glucocorticoid receptor binding	-	0.6482	64.82%
Aromatase binding	-	0.7244	72.44%
PPAR gamma	-	0.6138	61.38%
Honey bee toxicity	-	0.8156	81.56%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5750	57.50%
Fish aquatic toxicity	+	0.9307	93.07%

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	98.10%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.05%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	94.70%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.98%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.71%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.50%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.96%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.51%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.53%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.86%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.87%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85288716
• LOTUS: LTS0039584
• wikiData: Q105153304