10'-Oxopodopyrone

Details

• Internal ID: 7b3bc06c-4346-4ead-83b9-0bfe1fba4c20
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 2-methoxy-3,5-dimethyl-6-(10-oxoundecyl)pyran-4-one
• SMILES (Canonical): CC1=C(OC(=C(C1=O)C)OC)CCCCCCCCCC(=O)C
• SMILES (Isomeric): CC1=C(OC(=C(C1=O)C)OC)CCCCCCCCCC(=O)C
• InChI: InChI=1S/C19H30O4/c1-14(20)12-10-8-6-5-7-9-11-13-17-15(2)18(21)16(3)19(22-4)23-17/h5-13H2,1-4H3
• InChI Key: JPKAYTBHECLDKV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₄
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.21440943 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.52
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9643	96.43%
Caco-2	+	0.6870	68.70%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8590	85.90%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.9262	92.62%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6308	63.08%
P-glycoprotein inhibitior	-	0.5250	52.50%
P-glycoprotein substrate	-	0.8067	80.67%
CYP3A4 substrate	+	0.5106	51.06%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.8079	80.79%
CYP3A4 inhibition	-	0.8214	82.14%
CYP2C9 inhibition	-	0.9157	91.57%
CYP2C19 inhibition	+	0.5161	51.61%
CYP2D6 inhibition	-	0.9214	92.14%
CYP1A2 inhibition	-	0.5116	51.16%
CYP2C8 inhibition	-	0.8366	83.66%
CYP inhibitory promiscuity	-	0.8768	87.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.7672	76.72%
Eye corrosion	-	0.9684	96.84%
Eye irritation	-	0.5464	54.64%
Skin irritation	-	0.8358	83.58%
Skin corrosion	-	0.9661	96.61%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7630	76.30%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5019	50.19%
skin sensitisation	-	0.9155	91.55%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5311	53.11%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.4626	46.26%
Acute Oral Toxicity (c)	III	0.6213	62.13%
Estrogen receptor binding	-	0.5323	53.23%
Androgen receptor binding	-	0.6365	63.65%
Thyroid receptor binding	-	0.5063	50.63%
Glucocorticoid receptor binding	-	0.5817	58.17%
Aromatase binding	-	0.4851	48.51%
PPAR gamma	+	0.6970	69.70%
Honey bee toxicity	-	0.9381	93.81%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5076	50.76%
Fish aquatic toxicity	+	0.9770	97.70%

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	95.13%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.75%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.70%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.67%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.79%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.82%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.84%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.23%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.77%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.61%	96.00%

Plants that contains it

• Gonystylus keithii
• Podolepis longipedata

Cross-Links

• PubChem: 11023712
• LOTUS: LTS0105742
• wikiData: Q105132868