Phochrodine A

Details

• Internal ID: 7a48dbb9-8d81-45cd-be7f-b1df2d61d5ad
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromenopyridines
• IUPAC Name: 8-hydroxy-2-methyl-5H-chromeno[4,3-b]pyridine-10-carboxylic acid
• InChI: InChI=1S/C14H11NO4/c1-7-2-3-8-6-19-11-5-9(16)4-10(14(17)18)12(11)13(8)15-7/h2-5,16H,6H2,1H3,(H,17,18)
• InChI Key: WNAGJVOBKCGVEO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₁NO₄
• Molecular Weight: 257.24 g/mol
• Exact Mass: 257.06880783 g/mol
• Topological Polar Surface Area (TPSA): 79.70 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 4
• 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	+	0.9825	98.25%
Caco-2	-	0.6563	65.63%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7914	79.14%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9264	92.64%
OATP1B3 inhibitior	+	0.9577	95.77%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6320	63.20%
P-glycoprotein inhibitior	-	0.9457	94.57%
P-glycoprotein substrate	-	0.8036	80.36%
CYP3A4 substrate	-	0.5789	57.89%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	-	0.8758	87.58%
CYP3A4 inhibition	-	0.8582	85.82%
CYP2C9 inhibition	-	0.8732	87.32%
CYP2C19 inhibition	-	0.7971	79.71%
CYP2D6 inhibition	-	0.9458	94.58%
CYP1A2 inhibition	+	0.7204	72.04%
CYP2C8 inhibition	-	0.6205	62.05%
CYP inhibitory promiscuity	-	0.8677	86.77%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6439	64.39%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.5668	56.68%
Skin irritation	-	0.7945	79.45%
Skin corrosion	-	0.9798	97.98%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6161	61.61%
Micronuclear	+	0.7374	73.74%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8674	86.74%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.5866	58.66%
Acute Oral Toxicity (c)	III	0.7060	70.60%
Estrogen receptor binding	+	0.6196	61.96%
Androgen receptor binding	+	0.8100	81.00%
Thyroid receptor binding	-	0.5880	58.80%
Glucocorticoid receptor binding	+	0.9021	90.21%
Aromatase binding	+	0.7601	76.01%
PPAR gamma	+	0.8547	85.47%
Honey bee toxicity	-	0.9645	96.45%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.4381	43.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	95.42%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.78%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.90%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.96%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.79%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.17%	91.11%
CHEMBL1811	P34995	Prostanoid EP1 receptor	85.82%	95.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.99%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.53%	94.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.52%	94.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.45%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.43%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.60%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.29%	99.15%
CHEMBL2047	Q96RI1	Bile acid receptor FXR	81.22%	96.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.20%	90.71%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.44%	81.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684261
• LOTUS: LTS0215771
• wikiData: Q105308944