Cylindrocarpyridone B

Details

• Internal ID: 10c54df6-1024-4519-b283-2f32039d3121
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids
• IUPAC Name: 1-(2-hydroxyethyl)-6-[3-(hydroxymethyl)pentyl]-4-oxopyridine-3-carboxylic acid
• InChI: InChI=1S/C14H21NO5/c1-2-10(9-17)3-4-11-7-13(18)12(14(19)20)8-15(11)5-6-16/h7-8,10,16-17H,2-6,9H2,1H3,(H,19,20)
• InChI Key: LKAZINBTZKNQAN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₁NO₅
• Molecular Weight: 283.32 g/mol
• Exact Mass: 283.14197277 g/mol
• Topological Polar Surface Area (TPSA): 98.10 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.49
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8774	87.74%
Caco-2	-	0.6122	61.22%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7613	76.13%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.8889	88.89%
OATP1B3 inhibitior	+	0.9288	92.88%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8896	88.96%
P-glycoprotein inhibitior	-	0.9577	95.77%
P-glycoprotein substrate	-	0.6248	62.48%
CYP3A4 substrate	-	0.6199	61.99%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.9124	91.24%
CYP3A4 inhibition	-	0.8410	84.10%
CYP2C9 inhibition	-	0.9289	92.89%
CYP2C19 inhibition	-	0.9131	91.31%
CYP2D6 inhibition	-	0.8887	88.87%
CYP1A2 inhibition	-	0.7903	79.03%
CYP2C8 inhibition	-	0.9181	91.81%
CYP inhibitory promiscuity	-	0.9259	92.59%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6172	61.72%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.8299	82.99%
Skin irritation	-	0.7691	76.91%
Skin corrosion	-	0.9435	94.35%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5293	52.93%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.6217	62.17%
skin sensitisation	-	0.8911	89.11%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6530	65.30%
Acute Oral Toxicity (c)	III	0.6748	67.48%
Estrogen receptor binding	+	0.5604	56.04%
Androgen receptor binding	-	0.5728	57.28%
Thyroid receptor binding	-	0.6119	61.19%
Glucocorticoid receptor binding	-	0.5308	53.08%
Aromatase binding	-	0.6182	61.82%
PPAR gamma	+	0.8592	85.92%
Honey bee toxicity	-	0.9575	95.75%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	-	0.4870	48.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.69%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.42%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.83%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.53%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.43%	97.25%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.51%	94.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.44%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	88.30%	83.82%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.13%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.43%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684365
• LOTUS: LTS0246941
• wikiData: Q105152940