Pysarone A

Details

• Internal ID: 2a10da4a-6928-455d-a85e-2181969e2dbe
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (3S,4S,5R,5aR,8aS)-4-hydroxy-5-methoxy-3-methyl-4,5,5a,7,8,8a-hexahydro-3H-pentaleno[1,2-c]pyran-1,6-dione
• SMILES (Canonical): CC1C(C2=C(C3CCC(=O)C3C2OC)C(=O)O1)O
• SMILES (Isomeric): C[C@H]1[C@H](C2=C([C@H]3CCC(=O)[C@H]3[C@H]2OC)C(=O)O1)O
• InChI: InChI=1S/C13H16O5/c1-5-11(15)10-9(13(16)18-5)6-3-4-7(14)8(6)12(10)17-2/h5-6,8,11-12,15H,3-4H2,1-2H3/t5-,6-,8-,11+,12+/m0/s1
• InChI Key: HHAQCJVEHVPEJC-JXCMNVCGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₅
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.09977361 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): 0.21
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9567	95.67%
Caco-2	-	0.5610	56.10%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7703	77.03%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9086	90.86%
OATP1B3 inhibitior	+	0.9664	96.64%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9654	96.54%
P-glycoprotein inhibitior	-	0.8954	89.54%
P-glycoprotein substrate	-	0.8654	86.54%
CYP3A4 substrate	+	0.5561	55.61%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8938	89.38%
CYP3A4 inhibition	-	0.8430	84.30%
CYP2C9 inhibition	-	0.9378	93.78%
CYP2C19 inhibition	-	0.8809	88.09%
CYP2D6 inhibition	-	0.8962	89.62%
CYP1A2 inhibition	-	0.6800	68.00%
CYP2C8 inhibition	-	0.8887	88.87%
CYP inhibitory promiscuity	-	0.9120	91.20%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5679	56.79%
Eye corrosion	-	0.9352	93.52%
Eye irritation	-	0.7416	74.16%
Skin irritation	-	0.6043	60.43%
Skin corrosion	-	0.9247	92.47%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7896	78.96%
Micronuclear	-	0.5441	54.41%
Hepatotoxicity	+	0.7425	74.25%
skin sensitisation	-	0.8225	82.25%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6621	66.21%
Acute Oral Toxicity (c)	III	0.3626	36.26%
Estrogen receptor binding	-	0.6321	63.21%
Androgen receptor binding	+	0.5751	57.51%
Thyroid receptor binding	-	0.5783	57.83%
Glucocorticoid receptor binding	-	0.4802	48.02%
Aromatase binding	-	0.8975	89.75%
PPAR gamma	-	0.7470	74.70%
Honey bee toxicity	-	0.8662	86.62%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.5409	54.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	92.24%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.52%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.04%	91.11%
CHEMBL1871	P10275	Androgen Receptor	87.51%	96.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.77%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.61%	95.89%
CHEMBL2581	P07339	Cathepsin D	84.20%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.14%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.27%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.28%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.19%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684411
• LOTUS: LTS0250537
• wikiData: Q105028131