Pyrenochaetolide B

Details

• Internal ID: f236f325-2e2b-4e3d-a753-b6cb48773c53
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 5-(1,3-dihydroxybutyl)-6-methylpyran-2-one
• InChI: InChI=1S/C10H14O4/c1-6(11)5-9(12)8-3-4-10(13)14-7(8)2/h3-4,6,9,11-12H,5H2,1-2H3
• InChI Key: KUEDDCNEUBPBTA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.75
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8458	84.58%
Caco-2	+	0.4884	48.84%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7359	73.59%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.8995	89.95%
OATP1B3 inhibitior	+	0.9227	92.27%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8083	80.83%
P-glycoprotein inhibitior	-	0.9703	97.03%
P-glycoprotein substrate	-	0.9230	92.30%
CYP3A4 substrate	-	0.6416	64.16%
CYP2C9 substrate	-	0.5948	59.48%
CYP2D6 substrate	-	0.8480	84.80%
CYP3A4 inhibition	-	0.7050	70.50%
CYP2C9 inhibition	-	0.8546	85.46%
CYP2C19 inhibition	-	0.8951	89.51%
CYP2D6 inhibition	-	0.9338	93.38%
CYP1A2 inhibition	-	0.8801	88.01%
CYP2C8 inhibition	-	0.9656	96.56%
CYP inhibitory promiscuity	-	0.8958	89.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8511	85.11%
Carcinogenicity (trinary)	Non-required	0.7505	75.05%
Eye corrosion	-	0.9533	95.33%
Eye irritation	-	0.7478	74.78%
Skin irritation	-	0.6396	63.96%
Skin corrosion	-	0.9062	90.62%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8456	84.56%
Micronuclear	+	0.5118	51.18%
Hepatotoxicity	+	0.5033	50.33%
skin sensitisation	+	0.4745	47.45%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7470	74.70%
Acute Oral Toxicity (c)	III	0.5875	58.75%
Estrogen receptor binding	-	0.8258	82.58%
Androgen receptor binding	-	0.7577	75.77%
Thyroid receptor binding	-	0.7323	73.23%
Glucocorticoid receptor binding	-	0.6428	64.28%
Aromatase binding	-	0.8975	89.75%
PPAR gamma	-	0.7597	75.97%
Honey bee toxicity	-	0.9703	97.03%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.7561	75.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.10%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.01%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.68%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	89.08%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.82%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.77%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.02%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.17%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 130130480
• LOTUS: LTS0205520
• wikiData: Q77374928