Panepoxydone

Details

• Internal ID: 091675fa-cd9c-4ec6-80fd-574a7db775df
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1S,5R,6S)-5-hydroxy-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
• SMILES (Canonical): CC(=CC(C1=CC(C2C(C1=O)O2)O)O)C
• SMILES (Isomeric): CC(=C[C@H](C1=C[C@H]([C@H]2[C@@H](C1=O)O2)O)O)C
• InChI: InChI=1S/C11H14O4/c1-5(2)3-7(12)6-4-8(13)10-11(15-10)9(6)14/h3-4,7-8,10-13H,1-2H3/t7-,8-,10+,11-/m1/s1
• InChI Key: MBXKEYXHJAZKBP-DEKFOEGESA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.08920892 g/mol
• Topological Polar Surface Area (TPSA): 70.10 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): -0.05
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 31298-54-1
• Panepoxydon
• CHEMBL116251
• SMP2_000008
• (1S,5R,6S)-5-Hydroxy-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9729	97.29%
Caco-2	-	0.7177	71.77%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6782	67.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9024	90.24%
OATP1B3 inhibitior	+	0.9702	97.02%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9458	94.58%
P-glycoprotein inhibitior	-	0.9404	94.04%
P-glycoprotein substrate	-	0.9464	94.64%
CYP3A4 substrate	-	0.5374	53.74%
CYP2C9 substrate	-	0.7908	79.08%
CYP2D6 substrate	-	0.8640	86.40%
CYP3A4 inhibition	-	0.9040	90.40%
CYP2C9 inhibition	-	0.8220	82.20%
CYP2C19 inhibition	-	0.5084	50.84%
CYP2D6 inhibition	-	0.9000	90.00%
CYP1A2 inhibition	-	0.8552	85.52%
CYP2C8 inhibition	-	0.9591	95.91%
CYP inhibitory promiscuity	-	0.7291	72.91%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5664	56.64%
Eye corrosion	-	0.9388	93.88%
Eye irritation	-	0.7857	78.57%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8915	89.15%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8183	81.83%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.6783	67.83%
skin sensitisation	-	0.5609	56.09%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.7297	72.97%
Acute Oral Toxicity (c)	III	0.4500	45.00%
Estrogen receptor binding	-	0.5359	53.59%
Androgen receptor binding	-	0.6520	65.20%
Thyroid receptor binding	-	0.7189	71.89%
Glucocorticoid receptor binding	-	0.7975	79.75%
Aromatase binding	-	0.8777	87.77%
PPAR gamma	-	0.6300	63.00%
Honey bee toxicity	-	0.7863	78.63%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.8267	82.67%

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	95.02%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	92.87%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	91.71%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.09%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.62%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.08%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.79%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.62%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.83%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10130519
• LOTUS: LTS0153048
• wikiData: Q75070004