[(1R,6S,7aS)-6-[(1E)-1-(2,2-dimethylcyclopentylidene)ethyl]-7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate

Details

• Internal ID: 3bca8b4c-d023-46c7-8a70-76af41c4b8d9
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: [(1R,6S,7aS)-6-[(1E)-1-(2,2-dimethylcyclopentylidene)ethyl]-7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate
• InChI: InChI=1S/C21H32O3/c1-13(16-8-7-11-20(16,3)4)17-10-9-15-12-23-19(24-14(2)22)18(15)21(17,5)6/h12,17-19H,7-11H2,1-6H3/b16-13+/t17-,18+,19-/m1/s1
• InChI Key: IMIAJJXGLPJMII-BFJJTLHJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₃
• Molecular Weight: 332.50 g/mol
• Exact Mass: 332.23514488 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.37
• 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	+	0.9968	99.68%
Caco-2	+	0.8118	81.18%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5782	57.82%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.8271	82.71%
OATP1B3 inhibitior	+	0.8935	89.35%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.5734	57.34%
P-glycoprotein inhibitior	-	0.4483	44.83%
P-glycoprotein substrate	-	0.8835	88.35%
CYP3A4 substrate	+	0.6372	63.72%
CYP2C9 substrate	-	0.8042	80.42%
CYP2D6 substrate	-	0.8617	86.17%
CYP3A4 inhibition	-	0.7968	79.68%
CYP2C9 inhibition	-	0.7124	71.24%
CYP2C19 inhibition	-	0.5582	55.82%
CYP2D6 inhibition	-	0.9262	92.62%
CYP1A2 inhibition	+	0.6402	64.02%
CYP2C8 inhibition	+	0.5143	51.43%
CYP inhibitory promiscuity	-	0.7342	73.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5312	53.12%
Eye corrosion	-	0.9513	95.13%
Eye irritation	-	0.7917	79.17%
Skin irritation	-	0.5196	51.96%
Skin corrosion	-	0.9322	93.22%
Ames mutagenesis	-	0.6587	65.87%
Human Ether-a-go-go-Related Gene inhibition	+	0.6451	64.51%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6844	68.44%
skin sensitisation	-	0.5475	54.75%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6679	66.79%
Acute Oral Toxicity (c)	III	0.5811	58.11%
Estrogen receptor binding	+	0.6368	63.68%
Androgen receptor binding	+	0.5818	58.18%
Thyroid receptor binding	+	0.5969	59.69%
Glucocorticoid receptor binding	+	0.6478	64.78%
Aromatase binding	-	0.5284	52.84%
PPAR gamma	+	0.6093	60.93%
Honey bee toxicity	-	0.8201	82.01%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5055	50.55%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.00%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.74%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.56%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.08%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.66%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.47%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.17%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.33%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.57%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.57%	95.56%
CHEMBL5028	O14672	ADAM10	80.62%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101712569
• LOTUS: LTS0119669
• wikiData: Q105115677