6-[(1E,3E,5E,7E,9E,11E,15E)-heptadeca-1,3,5,7,9,11,15-heptaenyl]-4-methoxypyran-2-one

Details

• Internal ID: 7c0e33ae-9f9e-4cda-a9de-832e3202a666
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(1E,3E,5E,7E,9E,11E,15E)-heptadeca-1,3,5,7,9,11,15-heptaenyl]-4-methoxypyran-2-one
• SMILES (Canonical): CC=CCCC=CC=CC=CC=CC=CC=CC1=CC(=CC(=O)O1)OC
• SMILES (Isomeric): C/C=C/CC/C=C/C=C/C=C/C=C/C=C/C=C/C1=CC(=CC(=O)O1)OC
• InChI: InChI=1S/C23H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25-2)20-23(24)26-21/h3-4,7-20H,5-6H2,1-2H3/b4-3+,8-7+,10-9+,12-11+,14-13+,16-15+,18-17+
• InChI Key: OKPDDZOFQVFXCZ-IFKNUABHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₃
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.18819469 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.80
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	-	0.5276	52.76%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7354	73.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8426	84.26%
OATP1B3 inhibitior	+	0.9532	95.32%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9195	91.95%
P-glycoprotein inhibitior	+	0.7023	70.23%
P-glycoprotein substrate	-	0.9194	91.94%
CYP3A4 substrate	-	0.5388	53.88%
CYP2C9 substrate	-	0.5914	59.14%
CYP2D6 substrate	-	0.8530	85.30%
CYP3A4 inhibition	-	0.8805	88.05%
CYP2C9 inhibition	-	0.8873	88.73%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8912	89.12%
CYP1A2 inhibition	+	0.6422	64.22%
CYP2C8 inhibition	-	0.8027	80.27%
CYP inhibitory promiscuity	+	0.5055	50.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8268	82.68%
Carcinogenicity (trinary)	Non-required	0.6693	66.93%
Eye corrosion	-	0.7426	74.26%
Eye irritation	-	0.8993	89.93%
Skin irritation	+	0.5098	50.98%
Skin corrosion	-	0.9557	95.57%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8298	82.98%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7955	79.55%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.5647	56.47%
Acute Oral Toxicity (c)	III	0.7689	76.89%
Estrogen receptor binding	+	0.8734	87.34%
Androgen receptor binding	+	0.6535	65.35%
Thyroid receptor binding	-	0.4873	48.73%
Glucocorticoid receptor binding	+	0.6881	68.81%
Aromatase binding	+	0.7800	78.00%
PPAR gamma	+	0.7497	74.97%
Honey bee toxicity	-	0.8993	89.93%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8017	80.17%

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	96.14%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.95%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.36%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.53%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.81%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	88.98%	93.31%
CHEMBL3401	O75469	Pregnane X receptor	87.96%	94.73%
CHEMBL2581	P07339	Cathepsin D	83.55%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.08%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101681928
• LOTUS: LTS0122577
• wikiData: Q77520805