Methyl 5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate

Details

• Internal ID: 732fe6f9-7bb2-4e8c-a992-adcf896fe4d9
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: methyl 5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
• InChI: InChI=1S/C21H32O4/c1-19(2)9-5-10-20(3)14(19)8-11-21-12-25-18(23)16(21)13(17(22)24-4)6-7-15(20)21/h13-16H,5-12H2,1-4H3
• InChI Key: NDSKJQVANFOGQV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₄
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.23005950 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 3.97
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9890	98.90%
Caco-2	+	0.7287	72.87%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6997	69.97%
OATP2B1 inhibitior	-	0.8671	86.71%
OATP1B1 inhibitior	+	0.8833	88.33%
OATP1B3 inhibitior	+	0.9650	96.50%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.5636	56.36%
P-glycoprotein inhibitior	+	0.6573	65.73%
P-glycoprotein substrate	-	0.8039	80.39%
CYP3A4 substrate	+	0.6546	65.46%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.8487	84.87%
CYP3A4 inhibition	-	0.8414	84.14%
CYP2C9 inhibition	-	0.5358	53.58%
CYP2C19 inhibition	-	0.6480	64.80%
CYP2D6 inhibition	-	0.9152	91.52%
CYP1A2 inhibition	-	0.8608	86.08%
CYP2C8 inhibition	-	0.6187	61.87%
CYP inhibitory promiscuity	-	0.9270	92.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6720	67.20%
Eye corrosion	-	0.9586	95.86%
Eye irritation	-	0.8260	82.60%
Skin irritation	-	0.8286	82.86%
Skin corrosion	-	0.9510	95.10%
Ames mutagenesis	-	0.7223	72.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.4026	40.26%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6072	60.72%
skin sensitisation	-	0.8537	85.37%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.6915	69.15%
Acute Oral Toxicity (c)	III	0.7020	70.20%
Estrogen receptor binding	+	0.9150	91.50%
Androgen receptor binding	+	0.6474	64.74%
Thyroid receptor binding	+	0.6838	68.38%
Glucocorticoid receptor binding	+	0.8505	85.05%
Aromatase binding	+	0.5819	58.19%
PPAR gamma	+	0.5335	53.35%
Honey bee toxicity	-	0.7911	79.11%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9926	99.26%

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	95.86%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.56%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.93%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.43%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.64%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.73%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.57%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	85.61%	91.19%
CHEMBL2581	P07339	Cathepsin D	84.92%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.62%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.37%	94.33%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.14%	95.58%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85447778
• LOTUS: LTS0150539
• wikiData: Q105177702