(4aS,8aR,9aR)-9a-ethoxy-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-2-one

Details

• Internal ID: 940aea89-c642-461e-be34-ef253557d8a1
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (4aS,8aR,9aR)-9a-ethoxy-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-2-one
• InChI: InChI=1S/C17H24O3/c1-5-19-17-10-12-8-11(2)6-7-13(12)16(3,4)14(17)9-15(18)20-17/h8-9,12-13H,5-7,10H2,1-4H3/t12-,13-,17+/m0/s1
• InChI Key: CCVTVCOOGKIAQW-GDZNZVCISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.60
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

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	+	0.8438	84.38%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6538	65.38%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.8636	86.36%
OATP1B3 inhibitior	+	0.9671	96.71%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.6187	61.87%
P-glycoprotein inhibitior	-	0.8161	81.61%
P-glycoprotein substrate	-	0.7711	77.11%
CYP3A4 substrate	+	0.6631	66.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8887	88.87%
CYP3A4 inhibition	-	0.8291	82.91%
CYP2C9 inhibition	-	0.5190	51.90%
CYP2C19 inhibition	+	0.5956	59.56%
CYP2D6 inhibition	-	0.8621	86.21%
CYP1A2 inhibition	-	0.7776	77.76%
CYP2C8 inhibition	-	0.5973	59.73%
CYP inhibitory promiscuity	+	0.5498	54.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5151	51.51%
Eye corrosion	-	0.9807	98.07%
Eye irritation	-	0.8550	85.50%
Skin irritation	-	0.7010	70.10%
Skin corrosion	-	0.9582	95.82%
Ames mutagenesis	-	0.7464	74.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.6826	68.26%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5308	53.08%
skin sensitisation	-	0.7145	71.45%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.7513	75.13%
Acute Oral Toxicity (c)	III	0.7395	73.95%
Estrogen receptor binding	+	0.6033	60.33%
Androgen receptor binding	+	0.6436	64.36%
Thyroid receptor binding	+	0.6946	69.46%
Glucocorticoid receptor binding	+	0.7208	72.08%
Aromatase binding	-	0.5918	59.18%
PPAR gamma	+	0.5633	56.33%
Honey bee toxicity	-	0.8098	80.98%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9950	99.50%

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	94.97%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.85%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.30%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.93%	97.09%
CHEMBL1871	P10275	Androgen Receptor	87.99%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.91%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.67%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	83.68%	89.63%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.11%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163012144
• LOTUS: LTS0238954
• wikiData: Q104953862