[(1R,3aS,7Z,7aS)-7-ethylidene-3-oxo-6-[(1R)-1,3,3-trimethylcyclohexyl]-1,3a,4,7a-tetrahydro-2-benzofuran-1-yl] acetate

Details

• Internal ID: c68e2bd5-54b8-4653-91e1-e164a45efe81
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: [(1R,3aS,7Z,7aS)-7-ethylidene-3-oxo-6-[(1R)-1,3,3-trimethylcyclohexyl]-1,3a,4,7a-tetrahydro-2-benzofuran-1-yl] acetate
• InChI: InChI=1S/C21H30O4/c1-6-14-16(21(5)11-7-10-20(3,4)12-21)9-8-15-17(14)19(24-13(2)22)25-18(15)23/h6,9,15,17,19H,7-8,10-12H2,1-5H3/b14-6+/t15-,17+,19+,21+/m0/s1
• InChI Key: YXPFTOMEKAXZPB-CTJVAFLISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₄
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.21440943 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.55
• H-Bond Acceptor: 4
• 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	+	0.9952	99.52%
Caco-2	+	0.7308	73.08%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7025	70.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8742	87.42%
OATP1B3 inhibitior	-	0.3258	32.58%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7206	72.06%
P-glycoprotein inhibitior	-	0.5940	59.40%
P-glycoprotein substrate	-	0.7287	72.87%
CYP3A4 substrate	+	0.6450	64.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8877	88.77%
CYP3A4 inhibition	-	0.7447	74.47%
CYP2C9 inhibition	-	0.6878	68.78%
CYP2C19 inhibition	-	0.6863	68.63%
CYP2D6 inhibition	-	0.9433	94.33%
CYP1A2 inhibition	-	0.6420	64.20%
CYP2C8 inhibition	-	0.6639	66.39%
CYP inhibitory promiscuity	-	0.7002	70.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5630	56.30%
Eye corrosion	-	0.9774	97.74%
Eye irritation	-	0.9083	90.83%
Skin irritation	-	0.6070	60.70%
Skin corrosion	-	0.9137	91.37%
Ames mutagenesis	-	0.5637	56.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3622	36.22%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5586	55.86%
skin sensitisation	-	0.7162	71.62%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.7319	73.19%
Acute Oral Toxicity (c)	III	0.5059	50.59%
Estrogen receptor binding	-	0.5208	52.08%
Androgen receptor binding	+	0.7785	77.85%
Thyroid receptor binding	+	0.5899	58.99%
Glucocorticoid receptor binding	+	0.5666	56.66%
Aromatase binding	-	0.7305	73.05%
PPAR gamma	+	0.5621	56.21%
Honey bee toxicity	-	0.8020	80.20%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
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	98.10%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.34%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.00%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.61%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.60%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.39%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.61%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.60%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	83.02%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.95%	86.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.85%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.51%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.28%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162893052
• LOTUS: LTS0053418
• wikiData: Q105368049