Oregonensin A

Details

• Internal ID: ee657a1f-921a-430d-a23a-a9ce40d791fe
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: 5-[2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-2-methylpent-2-enoic acid
• InChI: InChI=1S/C16H16O6/c1-9(15(19)20)3-2-4-10-7-14(22-16(10)21)12-8-11(17)5-6-13(12)18/h3,5-8,14,17-18H,2,4H2,1H3,(H,19,20)
• InChI Key: DUAREYISMIVGRE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₆
• Molecular Weight: 304.29 g/mol
• Exact Mass: 304.09468823 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9711	97.11%
Caco-2	-	0.7945	79.45%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8928	89.28%
OATP2B1 inhibitior	-	0.7174	71.74%
OATP1B1 inhibitior	+	0.8352	83.52%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.5575	55.75%
P-glycoprotein inhibitior	-	0.9385	93.85%
P-glycoprotein substrate	-	0.7833	78.33%
CYP3A4 substrate	+	0.5220	52.20%
CYP2C9 substrate	-	0.5801	58.01%
CYP2D6 substrate	-	0.9014	90.14%
CYP3A4 inhibition	-	0.7533	75.33%
CYP2C9 inhibition	+	0.7955	79.55%
CYP2C19 inhibition	+	0.6560	65.60%
CYP2D6 inhibition	-	0.8690	86.90%
CYP1A2 inhibition	+	0.7741	77.41%
CYP2C8 inhibition	+	0.4681	46.81%
CYP inhibitory promiscuity	+	0.7626	76.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8764	87.64%
Carcinogenicity (trinary)	Non-required	0.5121	51.21%
Eye corrosion	-	0.9763	97.63%
Eye irritation	-	0.6119	61.19%
Skin irritation	-	0.5839	58.39%
Skin corrosion	-	0.8519	85.19%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6928	69.28%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.7147	71.47%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8191	81.91%
Acute Oral Toxicity (c)	III	0.3868	38.68%
Estrogen receptor binding	+	0.8707	87.07%
Androgen receptor binding	+	0.5733	57.33%
Thyroid receptor binding	+	0.5151	51.51%
Glucocorticoid receptor binding	+	0.7812	78.12%
Aromatase binding	+	0.6665	66.65%
PPAR gamma	+	0.7439	74.39%
Honey bee toxicity	-	0.9157	91.57%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9913	99.13%

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	99.18%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.34%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.51%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.43%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.96%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.91%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.35%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.98%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.65%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.70%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.51%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.85%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720736
• LOTUS: LTS0191098
• wikiData: Q103818709