methyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate

Details

• Internal ID: 6f6f82c4-be66-48de-b337-f6d25a471988
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: methyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate
• InChI: InChI=1S/C14H20O4/c1-8-6-12-11(9(2)14(16)18-12)5-4-10(8)7-13(15)17-3/h4,8-9,11-12H,5-7H2,1-3H3/t8-,9-,11+,12-/m0/s1
• InChI Key: FIJYMUJSBPMMPJ-XPXLGCRWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₄
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.13615911 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.08
• 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	+	0.9921	99.21%
Caco-2	+	0.8621	86.21%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5783	57.83%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9298	92.98%
OATP1B3 inhibitior	+	0.9290	92.90%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7477	74.77%
P-glycoprotein inhibitior	-	0.8970	89.70%
P-glycoprotein substrate	-	0.7398	73.98%
CYP3A4 substrate	+	0.5480	54.80%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8605	86.05%
CYP3A4 inhibition	-	0.7167	71.67%
CYP2C9 inhibition	-	0.8594	85.94%
CYP2C19 inhibition	-	0.8351	83.51%
CYP2D6 inhibition	-	0.9492	94.92%
CYP1A2 inhibition	-	0.6242	62.42%
CYP2C8 inhibition	-	0.8803	88.03%
CYP inhibitory promiscuity	-	0.8357	83.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8817	88.17%
Carcinogenicity (trinary)	Non-required	0.6472	64.72%
Eye corrosion	-	0.9689	96.89%
Eye irritation	-	0.7500	75.00%
Skin irritation	-	0.7078	70.78%
Skin corrosion	-	0.9673	96.73%
Ames mutagenesis	-	0.7354	73.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7147	71.47%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.7410	74.10%
skin sensitisation	-	0.7455	74.55%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4723	47.23%
Acute Oral Toxicity (c)	III	0.4747	47.47%
Estrogen receptor binding	-	0.5467	54.67%
Androgen receptor binding	-	0.5513	55.13%
Thyroid receptor binding	-	0.7815	78.15%
Glucocorticoid receptor binding	-	0.6720	67.20%
Aromatase binding	-	0.8345	83.45%
PPAR gamma	-	0.8057	80.57%
Honey bee toxicity	-	0.9002	90.02%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9887	98.87%

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	95.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.33%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.03%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.50%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.66%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.36%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.25%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.18%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.47%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.24%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.52%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122182498
• LOTUS: LTS0223860
• wikiData: Q104995742