Erubescensoic acid

Details

• Internal ID: 557c4214-3559-4039-a709-1b30bcb1d021
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: (3S)-7-hydroxy-3-methyl-10-oxo-3,4-dihydro-1H-pyrano[4,3-b]chromene-9-carboxylic acid
• InChI: InChI=1S/C14H12O6/c1-6-2-10-9(5-19-6)13(16)12-8(14(17)18)3-7(15)4-11(12)20-10/h3-4,6,15H,2,5H2,1H3,(H,17,18)/t6-/m0/s1
• InChI Key: AWSVLLYFHRAHAT-LURJTMIESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₆
• Molecular Weight: 276.24 g/mol
• Exact Mass: 276.06338810 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.66
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9755	97.55%
Caco-2	+	0.5797	57.97%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8138	81.38%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.8933	89.33%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8556	85.56%
P-glycoprotein inhibitior	-	0.8963	89.63%
P-glycoprotein substrate	-	0.7543	75.43%
CYP3A4 substrate	-	0.5530	55.30%
CYP2C9 substrate	+	0.6124	61.24%
CYP2D6 substrate	-	0.8914	89.14%
CYP3A4 inhibition	-	0.8493	84.93%
CYP2C9 inhibition	-	0.6526	65.26%
CYP2C19 inhibition	-	0.7788	77.88%
CYP2D6 inhibition	-	0.8647	86.47%
CYP1A2 inhibition	+	0.5122	51.22%
CYP2C8 inhibition	-	0.6636	66.36%
CYP inhibitory promiscuity	-	0.9358	93.58%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.6533	65.33%
Eye corrosion	-	0.9851	98.51%
Eye irritation	+	0.7999	79.99%
Skin irritation	-	0.7568	75.68%
Skin corrosion	-	0.9493	94.93%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8046	80.46%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.6565	65.65%
skin sensitisation	-	0.9069	90.69%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6929	69.29%
Acute Oral Toxicity (c)	III	0.6643	66.43%
Estrogen receptor binding	+	0.5886	58.86%
Androgen receptor binding	+	0.7951	79.51%
Thyroid receptor binding	-	0.7496	74.96%
Glucocorticoid receptor binding	+	0.7131	71.31%
Aromatase binding	-	0.5216	52.16%
PPAR gamma	+	0.6046	60.46%
Honey bee toxicity	-	0.9088	90.88%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9838	98.38%

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	97.45%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.84%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.11%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.88%	89.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	89.43%	94.42%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.06%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.04%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.36%	99.23%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	86.94%	87.67%
CHEMBL340	P08684	Cytochrome P450 3A4	82.63%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.57%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.23%	93.40%
CHEMBL1811	P34995	Prostanoid EP1 receptor	81.99%	95.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.96%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.77%	86.33%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.63%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682606
• LOTUS: LTS0209142
• wikiData: Q104920254