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

Details

• Internal ID: 67861aa8-d53c-46c6-be81-c365ec0cf755
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: [(1R,3aR,7Z,7aR)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate
• InChI: InChI=1S/C21H32O3/c1-6-16-17(21(5)11-7-10-20(3,4)13-21)9-8-15-12-23-19(18(15)16)24-14(2)22/h6,9,15,18-19H,7-8,10-13H2,1-5H3/b16-6+/t15-,18+,19+,21-/m0/s1
• InChI Key: PJDVTRLTGORAAO-HWTLHDALSA-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: 5.00
• Atomic LogP (AlogP): 5.02
• 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	+	0.9975	99.75%
Caco-2	+	0.6981	69.81%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7206	72.06%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.8728	87.28%
OATP1B3 inhibitior	+	0.8866	88.66%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.5811	58.11%
P-glycoprotein inhibitior	-	0.6341	63.41%
P-glycoprotein substrate	-	0.7145	71.45%
CYP3A4 substrate	+	0.6552	65.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8773	87.73%
CYP3A4 inhibition	-	0.8507	85.07%
CYP2C9 inhibition	-	0.5564	55.64%
CYP2C19 inhibition	+	0.5676	56.76%
CYP2D6 inhibition	-	0.9018	90.18%
CYP1A2 inhibition	-	0.5856	58.56%
CYP2C8 inhibition	-	0.6166	61.66%
CYP inhibitory promiscuity	-	0.5344	53.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5127	51.27%
Eye corrosion	-	0.9763	97.63%
Eye irritation	-	0.9090	90.90%
Skin irritation	-	0.6841	68.41%
Skin corrosion	-	0.9535	95.35%
Ames mutagenesis	+	0.5363	53.63%
Human Ether-a-go-go-Related Gene inhibition	+	0.6688	66.88%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5447	54.47%
skin sensitisation	-	0.7226	72.26%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5749	57.49%
Acute Oral Toxicity (c)	III	0.5135	51.35%
Estrogen receptor binding	-	0.4900	49.00%
Androgen receptor binding	+	0.7803	78.03%
Thyroid receptor binding	+	0.5706	57.06%
Glucocorticoid receptor binding	+	0.5599	55.99%
Aromatase binding	-	0.7016	70.16%
PPAR gamma	+	0.6009	60.09%
Honey bee toxicity	-	0.7620	76.20%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5855	58.55%
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	96.93%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.19%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.31%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.84%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.61%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	85.56%	91.19%
CHEMBL5028	O14672	ADAM10	84.02%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.04%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.22%	97.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.64%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.42%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.18%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.97%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.84%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15939646
• LOTUS: LTS0231860
• wikiData: Q105209904