16-Methyloxacyclohexadeca-3,5-dien-2-one

Details

• Internal ID: 4f664979-c401-4093-912b-272f3522c8cf
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3Z,5Z)-16-methyl-1-oxacyclohexadeca-3,5-dien-2-one
• SMILES (Canonical): CC1CCCCCCCCCC=CC=CC(=O)O1
• SMILES (Isomeric): CC1CCCCCCCCC/C=C\C=C/C(=O)O1
• InChI: InChI=1S/C16H26O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16(17)18-15/h8,10,12,14-15H,2-7,9,11,13H2,1H3/b10-8-,14-12-
• InChI Key: ILDVFHYYKVRVKW-ZNUXKPFCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₂
• Molecular Weight: 250.38 g/mol
• Exact Mass: 250.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 4.56
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• ILDVFHYYKVRVKW-ZNUXKPFCSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.8343	83.43%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Plasma membrane	0.5555	55.55%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9017	90.17%
OATP1B3 inhibitior	+	0.9482	94.82%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6883	68.83%
P-glycoprotein inhibitior	-	0.8893	88.93%
P-glycoprotein substrate	-	0.9417	94.17%
CYP3A4 substrate	-	0.5489	54.89%
CYP2C9 substrate	-	0.6339	63.39%
CYP2D6 substrate	-	0.8974	89.74%
CYP3A4 inhibition	-	0.9474	94.74%
CYP2C9 inhibition	-	0.9395	93.95%
CYP2C19 inhibition	-	0.7978	79.78%
CYP2D6 inhibition	-	0.9663	96.63%
CYP1A2 inhibition	-	0.5690	56.90%
CYP2C8 inhibition	-	0.9497	94.97%
CYP inhibitory promiscuity	-	0.9666	96.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8128	81.28%
Carcinogenicity (trinary)	Non-required	0.6192	61.92%
Eye corrosion	+	0.8580	85.80%
Eye irritation	+	0.6057	60.57%
Skin irritation	+	0.8332	83.32%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7055	70.55%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5497	54.97%
skin sensitisation	+	0.5296	52.96%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.4671	46.71%
Acute Oral Toxicity (c)	IV	0.5007	50.07%
Estrogen receptor binding	-	0.7371	73.71%
Androgen receptor binding	-	0.6236	62.36%
Thyroid receptor binding	-	0.6020	60.20%
Glucocorticoid receptor binding	-	0.5437	54.37%
Aromatase binding	-	0.8139	81.39%
PPAR gamma	-	0.5463	54.63%
Honey bee toxicity	-	0.9306	93.06%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.8532	85.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	90.65%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.30%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.13%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.67%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.29%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.84%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.29%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.27%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.07%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.87%	92.94%

Plants that contains it

• Inula helenium

Cross-Links

• PubChem: 5377233
• NPASS: NPC217862