Orsellide D

Details

• Internal ID: b4d67e7f-2575-40d5-afc2-e116f649f97a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters
• IUPAC Name: (3-hydroxy-2-methyl-4-oxo-2,3-dihydropyran-5-yl) 2,4-dihydroxy-6-methylbenzoate
• InChI: InChI=1S/C14H14O7/c1-6-3-8(15)4-9(16)11(6)14(19)21-10-5-20-7(2)12(17)13(10)18/h3-5,7,12,15-17H,1-2H3
• InChI Key: UHZJMMJGXFWMBG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₇
• Molecular Weight: 294.26 g/mol
• Exact Mass: 294.07395278 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 0.75
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8515	85.15%
Caco-2	+	0.5369	53.69%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6731	67.31%
OATP2B1 inhibitior	-	0.7190	71.90%
OATP1B1 inhibitior	+	0.8505	85.05%
OATP1B3 inhibitior	+	0.9163	91.63%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7781	77.81%
P-glycoprotein inhibitior	-	0.8703	87.03%
P-glycoprotein substrate	-	0.8859	88.59%
CYP3A4 substrate	+	0.5558	55.58%
CYP2C9 substrate	-	0.8095	80.95%
CYP2D6 substrate	-	0.8788	87.88%
CYP3A4 inhibition	-	0.7481	74.81%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.5381	53.81%
CYP2D6 inhibition	-	0.8907	89.07%
CYP1A2 inhibition	-	0.7191	71.91%
CYP2C8 inhibition	-	0.5985	59.85%
CYP inhibitory promiscuity	+	0.6888	68.88%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9056	90.56%
Carcinogenicity (trinary)	Non-required	0.5408	54.08%
Eye corrosion	-	0.9738	97.38%
Eye irritation	-	0.5634	56.34%
Skin irritation	-	0.6358	63.58%
Skin corrosion	-	0.9148	91.48%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7922	79.22%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.7206	72.06%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.4646	46.46%
Acute Oral Toxicity (c)	III	0.5752	57.52%
Estrogen receptor binding	+	0.5600	56.00%
Androgen receptor binding	+	0.6170	61.70%
Thyroid receptor binding	-	0.5809	58.09%
Glucocorticoid receptor binding	+	0.6409	64.09%
Aromatase binding	-	0.5799	57.99%
PPAR gamma	-	0.5993	59.93%
Honey bee toxicity	-	0.8106	81.06%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9729	97.29%

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	94.02%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.87%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	88.58%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.43%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.58%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.27%	93.65%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	85.23%	95.70%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.89%	99.23%
CHEMBL2581	P07339	Cathepsin D	84.42%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.33%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.84%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.62%	91.07%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.03%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.93%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.92%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73067075
• LOTUS: LTS0006246
• wikiData: Q105273191