Plymuthipyranone A

Details

• Internal ID: bed65882-ff8b-4c05-8346-56f6595abab9
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (6R)-6-heptyl-3-(1-hydroxybutylidene)oxane-2,4-dione
• InChI: InChI=1S/C16H26O4/c1-3-5-6-7-8-10-12-11-14(18)15(16(19)20-12)13(17)9-4-2/h12,17H,3-11H2,1-2H3/t12-/m1/s1
• InChI Key: NMUUGTHQUOHBBV-GFCCVEGCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₄
• Molecular Weight: 282.37 g/mol
• Exact Mass: 282.18310931 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 3.84
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9595	95.95%
Caco-2	+	0.7900	79.00%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8208	82.08%
OATP2B1 inhibitior	-	0.8506	85.06%
OATP1B1 inhibitior	+	0.8795	87.95%
OATP1B3 inhibitior	+	0.9501	95.01%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5545	55.45%
P-glycoprotein inhibitior	-	0.8276	82.76%
P-glycoprotein substrate	-	0.7609	76.09%
CYP3A4 substrate	-	0.5447	54.47%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8912	89.12%
CYP3A4 inhibition	+	0.5609	56.09%
CYP2C9 inhibition	-	0.9430	94.30%
CYP2C19 inhibition	-	0.7364	73.64%
CYP2D6 inhibition	-	0.9032	90.32%
CYP1A2 inhibition	-	0.9390	93.90%
CYP2C8 inhibition	-	0.8397	83.97%
CYP inhibitory promiscuity	-	0.9487	94.87%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9115	91.15%
Carcinogenicity (trinary)	Non-required	0.7266	72.66%
Eye corrosion	-	0.9835	98.35%
Eye irritation	+	0.7105	71.05%
Skin irritation	-	0.5416	54.16%
Skin corrosion	-	0.9240	92.40%
Ames mutagenesis	-	0.9078	90.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.3993	39.93%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5656	56.56%
skin sensitisation	-	0.8059	80.59%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.4501	45.01%
Acute Oral Toxicity (c)	III	0.4771	47.71%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5569	55.69%
Thyroid receptor binding	+	0.5635	56.35%
Glucocorticoid receptor binding	-	0.5407	54.07%
Aromatase binding	-	0.8694	86.94%
PPAR gamma	+	0.6643	66.43%
Honey bee toxicity	-	0.9777	97.77%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6803	68.03%
Fish aquatic toxicity	+	0.9799	97.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.59%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.80%	95.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.91%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.41%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	90.29%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.05%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.17%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.33%	93.56%
CHEMBL299	P17252	Protein kinase C alpha	83.95%	98.03%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.67%	97.29%
CHEMBL230	P35354	Cyclooxygenase-2	80.27%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589857
• LOTUS: LTS0174869
• wikiData: Q105181976