Oregonensin B

Details

• Internal ID: e5dd6077-c82c-4322-a423-85cfe44b931f
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: 5-[2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-2-(methoxymethyl)pent-2-enal
• InChI: InChI=1S/C17H18O6/c1-22-10-11(9-18)3-2-4-12-7-16(23-17(12)21)14-8-13(19)5-6-15(14)20/h3,5-9,16,19-20H,2,4,10H2,1H3
• InChI Key: KVJZTPHJCIMWTR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₆
• Molecular Weight: 318.32 g/mol
• Exact Mass: 318.11033829 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.17
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9859	98.59%
Caco-2	-	0.7817	78.17%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.9121	91.21%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8315	83.15%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.5895	58.95%
P-glycoprotein inhibitior	-	0.8324	83.24%
P-glycoprotein substrate	-	0.6945	69.45%
CYP3A4 substrate	+	0.5836	58.36%
CYP2C9 substrate	+	0.5827	58.27%
CYP2D6 substrate	-	0.8400	84.00%
CYP3A4 inhibition	-	0.7331	73.31%
CYP2C9 inhibition	-	0.5403	54.03%
CYP2C19 inhibition	+	0.5406	54.06%
CYP2D6 inhibition	-	0.8632	86.32%
CYP1A2 inhibition	+	0.7374	73.74%
CYP2C8 inhibition	+	0.6891	68.91%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8411	84.11%
Carcinogenicity (trinary)	Non-required	0.6269	62.69%
Eye corrosion	-	0.9781	97.81%
Eye irritation	-	0.7391	73.91%
Skin irritation	-	0.8101	81.01%
Skin corrosion	-	0.9651	96.51%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7623	76.23%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.7828	78.28%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6030	60.30%
Acute Oral Toxicity (c)	III	0.4852	48.52%
Estrogen receptor binding	+	0.8660	86.60%
Androgen receptor binding	+	0.6162	61.62%
Thyroid receptor binding	+	0.5354	53.54%
Glucocorticoid receptor binding	+	0.8437	84.37%
Aromatase binding	+	0.6849	68.49%
PPAR gamma	+	0.5440	54.40%
Honey bee toxicity	-	0.8607	86.07%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9939	99.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.79%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.55%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.45%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	93.01%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.56%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.62%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.67%	99.15%
CHEMBL2581	P07339	Cathepsin D	89.98%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.30%	86.92%
CHEMBL4208	P20618	Proteasome component C5	83.69%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.16%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.46%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.39%	96.09%
CHEMBL2535	P11166	Glucose transporter	81.10%	98.75%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.78%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.25%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720737
• LOTUS: LTS0255858
• wikiData: Q104170632