Cryphonectric Acid

Details

• Internal ID: 80ced409-4171-4284-8261-63fd9b8b5938
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: 4-(4,6-dihydroxy-3-oxo-1H-2-benzofuran-1-yl)-3,5-dihydroxybenzoic acid
• InChI: InChI=1S/C15H10O8/c16-6-3-7-11(10(19)4-6)15(22)23-13(7)12-8(17)1-5(14(20)21)2-9(12)18/h1-4,13,16-19H,(H,20,21)
• InChI Key: MYNCQCHJQQBWNF-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₈
• Molecular Weight: 318.23 g/mol
• Exact Mass: 318.03756727 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

• CHEMBL465593
• 4-(4,6-dihydroxy-3-oxo-1H-2-benzofuran-1-yl)-3,5-dihydroxybenzoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9721	97.21%
Caco-2	-	0.8852	88.52%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7257	72.57%
OATP2B1 inhibitior	-	0.6697	66.97%
OATP1B1 inhibitior	+	0.9024	90.24%
OATP1B3 inhibitior	-	0.4903	49.03%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8657	86.57%
P-glycoprotein inhibitior	-	0.9154	91.54%
P-glycoprotein substrate	-	0.9640	96.40%
CYP3A4 substrate	-	0.5646	56.46%
CYP2C9 substrate	-	0.6277	62.77%
CYP2D6 substrate	-	0.8962	89.62%
CYP3A4 inhibition	-	0.7712	77.12%
CYP2C9 inhibition	+	0.6966	69.66%
CYP2C19 inhibition	-	0.7866	78.66%
CYP2D6 inhibition	-	0.9461	94.61%
CYP1A2 inhibition	-	0.7002	70.02%
CYP2C8 inhibition	+	0.4632	46.32%
CYP inhibitory promiscuity	-	0.5352	53.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.5522	55.22%
Eye corrosion	-	0.9931	99.31%
Eye irritation	+	0.8988	89.88%
Skin irritation	+	0.5127	51.27%
Skin corrosion	-	0.9620	96.20%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7497	74.97%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8862	88.62%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5291	52.91%
Acute Oral Toxicity (c)	II	0.4273	42.73%
Estrogen receptor binding	+	0.6944	69.44%
Androgen receptor binding	+	0.7388	73.88%
Thyroid receptor binding	-	0.5798	57.98%
Glucocorticoid receptor binding	+	0.6809	68.09%
Aromatase binding	+	0.5666	56.66%
PPAR gamma	+	0.6612	66.12%
Honey bee toxicity	-	0.9003	90.03%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9882	98.82%

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	97.06%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.83%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.57%	99.23%
CHEMBL3194	P02766	Transthyretin	90.82%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.53%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.85%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.76%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.26%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.53%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.13%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.79%	99.15%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.18%	94.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10947076
• LOTUS: LTS0209014
• wikiData: Q77573223