Oncorhyncolide

Details

• Internal ID: 832e6376-edf7-4c14-a253-f40cde8a374f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 2-[(1E,5Z,7E)-4,9-dihydroxy-8-methylnona-1,5,7-trienyl]-4-methyl-2,3-dihydropyran-6-one
• InChI: InChI=1S/C16H22O4/c1-12(11-17)5-3-6-14(18)7-4-8-15-9-13(2)10-16(19)20-15/h3-6,8,10,14-15,17-18H,7,9,11H2,1-2H3/b6-3-,8-4+,12-5+
• InChI Key: KBBRBALEDSNXLG-IFADMLIFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9525	95.25%
Caco-2	+	0.8127	81.27%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7894	78.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8843	88.43%
OATP1B3 inhibitior	+	0.9541	95.41%
MATE1 inhibitior	-	0.8612	86.12%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6626	66.26%
P-glycoprotein inhibitior	-	0.8261	82.61%
P-glycoprotein substrate	-	0.7056	70.56%
CYP3A4 substrate	+	0.5573	55.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8911	89.11%
CYP3A4 inhibition	-	0.8207	82.07%
CYP2C9 inhibition	-	0.9401	94.01%
CYP2C19 inhibition	-	0.8563	85.63%
CYP2D6 inhibition	-	0.9146	91.46%
CYP1A2 inhibition	-	0.9080	90.80%
CYP2C8 inhibition	-	0.8611	86.11%
CYP inhibitory promiscuity	-	0.9379	93.79%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8064	80.64%
Carcinogenicity (trinary)	Non-required	0.7336	73.36%
Eye corrosion	-	0.9601	96.01%
Eye irritation	-	0.8027	80.27%
Skin irritation	-	0.7761	77.61%
Skin corrosion	-	0.9513	95.13%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5662	56.62%
Micronuclear	-	0.7141	71.41%
Hepatotoxicity	+	0.5534	55.34%
skin sensitisation	-	0.7237	72.37%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6971	69.71%
Acute Oral Toxicity (c)	III	0.6855	68.55%
Estrogen receptor binding	+	0.6085	60.85%
Androgen receptor binding	-	0.5444	54.44%
Thyroid receptor binding	-	0.4934	49.34%
Glucocorticoid receptor binding	+	0.6350	63.50%
Aromatase binding	-	0.5728	57.28%
PPAR gamma	+	0.6249	62.49%
Honey bee toxicity	-	0.8224	82.24%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.4676	46.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.63%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.30%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.31%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.51%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.17%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.45%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.06%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.53%	97.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.17%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.23%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.47%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.36%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15726668
• LOTUS: LTS0140059
• wikiData: Q105138089