Necpyrone D

Details

• Internal ID: 86d0a38e-3a52-4b3a-9d38-1c7180d57801
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (2S)-2-[(1S,3R)-1,3-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one
• InChI: InChI=1S/C11H18O5/c1-3-7(12)4-9(13)10-5-8(15-2)6-11(14)16-10/h6-7,9-10,12-13H,3-5H2,1-2H3/t7-,9+,10+/m1/s1
• InChI Key: QPHDBTAGXJAYBS-JEZHCXPESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₅
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.11542367 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.35
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8136	81.36%
Caco-2	+	0.6767	67.67%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6956	69.56%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9067	90.67%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8904	89.04%
P-glycoprotein inhibitior	-	0.9397	93.97%
P-glycoprotein substrate	-	0.6847	68.47%
CYP3A4 substrate	-	0.5349	53.49%
CYP2C9 substrate	-	0.6385	63.85%
CYP2D6 substrate	-	0.8852	88.52%
CYP3A4 inhibition	-	0.8507	85.07%
CYP2C9 inhibition	-	0.9130	91.30%
CYP2C19 inhibition	-	0.7021	70.21%
CYP2D6 inhibition	-	0.8546	85.46%
CYP1A2 inhibition	-	0.9157	91.57%
CYP2C8 inhibition	-	0.9091	90.91%
CYP inhibitory promiscuity	-	0.8398	83.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9519	95.19%
Carcinogenicity (trinary)	Non-required	0.7014	70.14%
Eye corrosion	-	0.9699	96.99%
Eye irritation	-	0.9268	92.68%
Skin irritation	-	0.6968	69.68%
Skin corrosion	-	0.9357	93.57%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5304	53.04%
Micronuclear	-	0.6441	64.41%
Hepatotoxicity	+	0.6745	67.45%
skin sensitisation	-	0.8116	81.16%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6638	66.38%
Acute Oral Toxicity (c)	III	0.5394	53.94%
Estrogen receptor binding	-	0.6874	68.74%
Androgen receptor binding	-	0.5121	51.21%
Thyroid receptor binding	-	0.5959	59.59%
Glucocorticoid receptor binding	-	0.6169	61.69%
Aromatase binding	-	0.8655	86.55%
PPAR gamma	-	0.6195	61.95%
Honey bee toxicity	-	0.8418	84.18%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.3874	38.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.67%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.96%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.70%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.54%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.37%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.98%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.14%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.27%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.18%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.76%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.02%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.96%	94.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.33%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122204276
• LOTUS: LTS0249361
• wikiData: Q77380929