4-Hydroxy-5-methyl-3-tetradec-11-enylideneoxolan-2-one

Details

• Internal ID: 9fd92324-5b8f-4049-8835-8de51cb5c1f3
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 4-hydroxy-5-methyl-3-tetradec-11-enylideneoxolan-2-one
• SMILES (Canonical): CCC=CCCCCCCCCCC=C1C(C(OC1=O)C)O
• SMILES (Isomeric): CCC=CCCCCCCCCCC=C1C(C(OC1=O)C)O
• InChI: InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h4-5,15-16,18,20H,3,6-14H2,1-2H3
• InChI Key: JMRZWEJGSYZVKI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₃
• Molecular Weight: 308.50 g/mol
• Exact Mass: 308.23514488 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 4.70
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9740	97.40%
Caco-2	+	0.7202	72.02%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7275	72.75%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.8180	81.80%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6484	64.84%
P-glycoprotein inhibitior	-	0.7668	76.68%
P-glycoprotein substrate	-	0.8707	87.07%
CYP3A4 substrate	-	0.5355	53.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8674	86.74%
CYP3A4 inhibition	-	0.7698	76.98%
CYP2C9 inhibition	-	0.7641	76.41%
CYP2C19 inhibition	-	0.5855	58.55%
CYP2D6 inhibition	-	0.8929	89.29%
CYP1A2 inhibition	-	0.5974	59.74%
CYP2C8 inhibition	-	0.9230	92.30%
CYP inhibitory promiscuity	-	0.5976	59.76%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5378	53.78%
Eye corrosion	-	0.9079	90.79%
Eye irritation	-	0.5870	58.70%
Skin irritation	-	0.5250	52.50%
Skin corrosion	-	0.9246	92.46%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6866	68.66%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.6512	65.12%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7804	78.04%
Acute Oral Toxicity (c)	III	0.6609	66.09%
Estrogen receptor binding	-	0.5642	56.42%
Androgen receptor binding	-	0.6922	69.22%
Thyroid receptor binding	+	0.6615	66.15%
Glucocorticoid receptor binding	+	0.6655	66.55%
Aromatase binding	-	0.5590	55.90%
PPAR gamma	+	0.6825	68.25%
Honey bee toxicity	-	0.9589	95.89%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5562	55.62%
Fish aquatic toxicity	+	0.9384	93.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.38%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.28%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.74%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.96%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.96%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.08%	86.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.69%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	80.92%	94.73%

Plants that contains it

• Litsea japonica

Cross-Links

• PubChem: 163032834
• LOTUS: LTS0271096
• wikiData: Q105131623