Oxaspirodion

Details

• Internal ID: 1606f4e5-a03c-49b7-922d-8d208d242d35
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (6R,10R)-6-hydroxy-3-methyl-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione
• InChI: InChI=1S/C13H14O5/c1-3-4-8-5-6-9(14)11(16)13(8)10(15)7(2)18-12(13)17/h3-8,11,16H,1-2H3/b4-3+/t7?,8-,11+,13?/m1/s1
• InChI Key: XVPWAOPLQPCZBW-QKDXUVBESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₅
• Molecular Weight: 250.25 g/mol
• Exact Mass: 250.08412354 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.18
• 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	+	0.9518	95.18%
Caco-2	-	0.7129	71.29%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7005	70.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8595	85.95%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9035	90.35%
P-glycoprotein inhibitior	-	0.9218	92.18%
P-glycoprotein substrate	-	0.8982	89.82%
CYP3A4 substrate	+	0.5207	52.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9022	90.22%
CYP3A4 inhibition	-	0.8772	87.72%
CYP2C9 inhibition	-	0.9801	98.01%
CYP2C19 inhibition	-	0.9697	96.97%
CYP2D6 inhibition	-	0.9715	97.15%
CYP1A2 inhibition	-	0.9517	95.17%
CYP2C8 inhibition	-	0.9026	90.26%
CYP inhibitory promiscuity	-	0.9642	96.42%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8943	89.43%
Carcinogenicity (trinary)	Non-required	0.4679	46.79%
Eye corrosion	-	0.8568	85.68%
Eye irritation	-	0.8678	86.78%
Skin irritation	+	0.5597	55.97%
Skin corrosion	-	0.7086	70.86%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8907	89.07%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.6892	68.92%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	+	0.5429	54.29%
Nephrotoxicity	+	0.7291	72.91%
Acute Oral Toxicity (c)	III	0.6070	60.70%
Estrogen receptor binding	+	0.6483	64.83%
Androgen receptor binding	-	0.4887	48.87%
Thyroid receptor binding	-	0.5479	54.79%
Glucocorticoid receptor binding	-	0.7312	73.12%
Aromatase binding	-	0.8044	80.44%
PPAR gamma	-	0.6371	63.71%
Honey bee toxicity	-	0.8750	87.50%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8540	85.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.21%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	90.54%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.39%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.82%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	85.72%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.43%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587497
• LOTUS: LTS0004592
• wikiData: Q77567580