Orsellide E

Details

• Internal ID: 3bc485f7-fc19-4fe2-b853-342304f90f74
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters
• IUPAC Name: (2-methyl-4-oxo-2,3-dihydropyran-5-yl) 2,4-dihydroxy-6-methylbenzoate
• InChI: InChI=1S/C14H14O6/c1-7-3-9(15)5-11(17)13(7)14(18)20-12-6-19-8(2)4-10(12)16/h3,5-6,8,15,17H,4H2,1-2H3
• InChI Key: DWLLTZQBTFJUAM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₆
• Molecular Weight: 278.26 g/mol
• Exact Mass: 278.07903816 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8571	85.71%
Caco-2	+	0.7150	71.50%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6664	66.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9065	90.65%
OATP1B3 inhibitior	+	0.9136	91.36%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6993	69.93%
P-glycoprotein inhibitior	-	0.8693	86.93%
P-glycoprotein substrate	-	0.8988	89.88%
CYP3A4 substrate	+	0.5465	54.65%
CYP2C9 substrate	+	0.6019	60.19%
CYP2D6 substrate	-	0.8755	87.55%
CYP3A4 inhibition	-	0.7279	72.79%
CYP2C9 inhibition	-	0.5813	58.13%
CYP2C19 inhibition	-	0.5101	51.01%
CYP2D6 inhibition	-	0.8338	83.38%
CYP1A2 inhibition	-	0.6473	64.73%
CYP2C8 inhibition	-	0.6997	69.97%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9156	91.56%
Carcinogenicity (trinary)	Non-required	0.5916	59.16%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.5621	56.21%
Skin irritation	-	0.7262	72.62%
Skin corrosion	-	0.9232	92.32%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7672	76.72%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.6834	68.34%
skin sensitisation	-	0.6849	68.49%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.4795	47.95%
Acute Oral Toxicity (c)	III	0.5273	52.73%
Estrogen receptor binding	+	0.5764	57.64%
Androgen receptor binding	+	0.5460	54.60%
Thyroid receptor binding	-	0.6600	66.00%
Glucocorticoid receptor binding	-	0.4751	47.51%
Aromatase binding	-	0.5600	56.00%
PPAR gamma	+	0.6069	60.69%
Honey bee toxicity	-	0.8420	84.20%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9725	97.25%

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	97.21%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.09%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.58%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.48%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.99%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.65%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.95%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.95%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	84.93%	94.73%
CHEMBL4208	P20618	Proteasome component C5	84.27%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.21%	92.94%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.59%	93.65%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.63%	96.12%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.62%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.27%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.80%	99.17%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.45%	82.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72996259
• LOTUS: LTS0160765
• wikiData: Q77571173