(2R)-6-methyl-2-[(Z)-nonadec-10-enyl]-2,3-dihydropyran-4-one

Details

• Internal ID: 7a1dd672-9870-4cf3-b572-d92c946fe142
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (2R)-6-methyl-2-[(Z)-nonadec-10-enyl]-2,3-dihydropyran-4-one
• InChI: InChI=1S/C25H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22-24(26)21-23(2)27-25/h10-11,21,25H,3-9,12-20,22H2,1-2H3/b11-10-/t25-/m1/s1
• InChI Key: BWJGPBYNCWFMBW-VBKSFVIKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₄O₂
• Molecular Weight: 376.60 g/mol
• Exact Mass: 376.334130642 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 9.40
• Atomic LogP (AlogP): 8.07
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.5593	55.93%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Plasma membrane	0.4666	46.66%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.8186	81.86%
OATP1B3 inhibitior	+	0.9616	96.16%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7525	75.25%
P-glycoprotein inhibitior	+	0.5941	59.41%
P-glycoprotein substrate	-	0.7711	77.11%
CYP3A4 substrate	-	0.5139	51.39%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8647	86.47%
CYP3A4 inhibition	-	0.7621	76.21%
CYP2C9 inhibition	-	0.9196	91.96%
CYP2C19 inhibition	-	0.6650	66.50%
CYP2D6 inhibition	-	0.9132	91.32%
CYP1A2 inhibition	-	0.5219	52.19%
CYP2C8 inhibition	-	0.8595	85.95%
CYP inhibitory promiscuity	-	0.7243	72.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6200	62.00%
Eye corrosion	-	0.7177	71.77%
Eye irritation	+	0.6181	61.81%
Skin irritation	+	0.5750	57.50%
Skin corrosion	-	0.9486	94.86%
Ames mutagenesis	-	0.8878	88.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4810	48.10%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5674	56.74%
skin sensitisation	+	0.5623	56.23%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.7627	76.27%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.5381	53.81%
Acute Oral Toxicity (c)	III	0.8054	80.54%
Estrogen receptor binding	+	0.6449	64.49%
Androgen receptor binding	+	0.5441	54.41%
Thyroid receptor binding	-	0.5213	52.13%
Glucocorticoid receptor binding	-	0.5079	50.79%
Aromatase binding	-	0.7458	74.58%
PPAR gamma	+	0.6032	60.32%
Honey bee toxicity	-	0.9621	96.21%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.8253	82.53%
Fish aquatic toxicity	+	0.8773	87.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	96.31%	89.63%
CHEMBL2581	P07339	Cathepsin D	95.41%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.85%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.92%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.95%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.16%	92.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.04%	96.95%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.21%	82.38%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.49%	85.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.17%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	83.60%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.20%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	81.54%	97.79%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.44%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.42%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.14%	97.09%

Plants that contains it

• Vanilla planifolia

Cross-Links

• PubChem: 162982582
• LOTUS: LTS0091955
• wikiData: Q104947273