[(R)-[5-[[(2S)-2-methylbutanoyl]carbamoyl]-4-oxopyran-2-yl]-phenylmethyl] acetate

Details

• Internal ID: 8593d014-536b-4679-a51e-99880262dd99
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: [(R)-[5-[[(2S)-2-methylbutanoyl]carbamoyl]-4-oxopyran-2-yl]-phenylmethyl] acetate
• InChI: InChI=1S/C20H21NO6/c1-4-12(2)19(24)21-20(25)15-11-26-17(10-16(15)23)18(27-13(3)22)14-8-6-5-7-9-14/h5-12,18H,4H2,1-3H3,(H,21,24,25)/t12-,18+/m0/s1
• InChI Key: TYALAHHUSALVLR-KPZWWZAWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₁NO₆
• Molecular Weight: 371.40 g/mol
• Exact Mass: 371.13688739 g/mol
• Topological Polar Surface Area (TPSA): 98.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9524	95.24%
Caco-2	-	0.6374	63.74%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6629	66.29%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.8933	89.33%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8741	87.41%
P-glycoprotein inhibitior	+	0.6238	62.38%
P-glycoprotein substrate	-	0.6501	65.01%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.6211	62.11%
CYP2D6 substrate	-	0.8852	88.52%
CYP3A4 inhibition	-	0.7826	78.26%
CYP2C9 inhibition	+	0.6328	63.28%
CYP2C19 inhibition	+	0.5318	53.18%
CYP2D6 inhibition	-	0.9065	90.65%
CYP1A2 inhibition	-	0.6278	62.78%
CYP2C8 inhibition	-	0.7538	75.38%
CYP inhibitory promiscuity	+	0.5801	58.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5562	55.62%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9856	98.56%
Skin irritation	-	0.8708	87.08%
Skin corrosion	-	0.9711	97.11%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8547	85.47%
Micronuclear	+	0.7559	75.59%
Hepatotoxicity	+	0.5882	58.82%
skin sensitisation	-	0.9086	90.86%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6698	66.98%
Acute Oral Toxicity (c)	III	0.7066	70.66%
Estrogen receptor binding	+	0.7347	73.47%
Androgen receptor binding	+	0.7965	79.65%
Thyroid receptor binding	-	0.5326	53.26%
Glucocorticoid receptor binding	+	0.5464	54.64%
Aromatase binding	-	0.6130	61.30%
PPAR gamma	+	0.6454	64.54%
Honey bee toxicity	-	0.8580	85.80%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9628	96.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.86%	98.95%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	93.77%	87.67%
CHEMBL3401	O75469	Pregnane X receptor	92.35%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.33%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.92%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.50%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.24%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.08%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.77%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.43%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.10%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.61%	99.17%
CHEMBL2535	P11166	Glucose transporter	83.12%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.35%	89.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.11%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163106110
• LOTUS: LTS0214431
• wikiData: Q105267201