Oleiferinone

Details

• Internal ID: 3c4c939a-63f3-4f69-ab6a-2afae78367b7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one
• SMILES (Canonical): C1CC(=O)C(=C(C1O)O)C(=O)CCCCCCCCCCCCC2=CC=CC=C2
• SMILES (Isomeric): C1CC(=O)C(=C(C1O)O)C(=O)CCCCCCCCCCCCC2=CC=CC=C2
• InChI: InChI=1S/C25H36O4/c26-21(24-22(27)18-19-23(28)25(24)29)17-13-8-6-4-2-1-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-16,23,28-29H,1-8,10,13-14,17-19H2
• InChI Key: FGYICEIRWNGXRX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₄
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.26135963 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 5.63
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 14

Synonyms

• CHEMBL227112

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9067	90.67%
Caco-2	-	0.7779	77.79%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8856	88.56%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8842	88.42%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6279	62.79%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.7327	73.27%
CYP3A4 substrate	+	0.5662	56.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8084	80.84%
CYP3A4 inhibition	-	0.7140	71.40%
CYP2C9 inhibition	-	0.8463	84.63%
CYP2C19 inhibition	-	0.8866	88.66%
CYP2D6 inhibition	-	0.9068	90.68%
CYP1A2 inhibition	-	0.8836	88.36%
CYP2C8 inhibition	-	0.6837	68.37%
CYP inhibitory promiscuity	-	0.9415	94.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6728	67.28%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.6556	65.56%
Skin irritation	-	0.7147	71.47%
Skin corrosion	-	0.9510	95.10%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7885	78.85%
Micronuclear	-	0.6841	68.41%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.6457	64.57%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7886	78.86%
Acute Oral Toxicity (c)	III	0.6119	61.19%
Estrogen receptor binding	+	0.6679	66.79%
Androgen receptor binding	-	0.5158	51.58%
Thyroid receptor binding	+	0.5435	54.35%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5226	52.26%
PPAR gamma	+	0.6159	61.59%
Honey bee toxicity	-	0.9194	91.94%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9770	97.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.19%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.44%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.08%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.61%	94.62%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.81%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.55%	99.17%
CHEMBL5805	Q9NR97	Toll-like receptor 8	88.70%	96.25%
CHEMBL221	P23219	Cyclooxygenase-1	86.37%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.74%	95.89%
CHEMBL3202	P48147	Prolyl endopeptidase	84.34%	90.65%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.45%	92.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.07%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.57%	86.33%

Plants that contains it

• Bicuiba oleifera
• Peperomia blanda

Cross-Links

• PubChem: 44424850
• LOTUS: LTS0113128
• wikiData: Q104995131