Stagonosporyne E

Details

• Internal ID: 227c9df6-e9d1-4a14-b72a-3010f863ff75
• Taxonomy: Organic acids and derivatives > Organic carbonic acids and derivatives > Carbonic acid diesters
• IUPAC Name: (3aR,4R,5S,7aR)-4,5-dihydroxy-4-(3-methylbut-3-en-1-ynyl)-5,7a-dihydro-3aH-1,3-benzodioxol-2-one
• InChI: InChI=1S/C12H12O5/c1-7(2)5-6-12(15)9(13)4-3-8-10(12)17-11(14)16-8/h3-4,8-10,13,15H,1H2,2H3/t8-,9+,10-,12-/m1/s1
• InChI Key: WQZDZOAJQYMPDE-DTHBNOIPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₅
• Molecular Weight: 236.22 g/mol
• Exact Mass: 236.06847348 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.13
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9633	96.33%
Caco-2	-	0.8901	89.01%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6374	63.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8911	89.11%
OATP1B3 inhibitior	+	0.9446	94.46%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9523	95.23%
P-glycoprotein inhibitior	-	0.9306	93.06%
P-glycoprotein substrate	-	0.8183	81.83%
CYP3A4 substrate	+	0.5370	53.70%
CYP2C9 substrate	+	0.5962	59.62%
CYP2D6 substrate	-	0.8171	81.71%
CYP3A4 inhibition	-	0.7996	79.96%
CYP2C9 inhibition	-	0.8356	83.56%
CYP2C19 inhibition	-	0.7371	73.71%
CYP2D6 inhibition	-	0.9279	92.79%
CYP1A2 inhibition	-	0.7503	75.03%
CYP2C8 inhibition	-	0.9400	94.00%
CYP inhibitory promiscuity	-	0.7700	77.00%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.4222	42.22%
Eye corrosion	-	0.9553	95.53%
Eye irritation	-	0.7186	71.86%
Skin irritation	-	0.6044	60.44%
Skin corrosion	-	0.8767	87.67%
Ames mutagenesis	-	0.6144	61.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.8445	84.45%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5541	55.41%
skin sensitisation	-	0.7009	70.09%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.8684	86.84%
Acute Oral Toxicity (c)	III	0.4588	45.88%
Estrogen receptor binding	+	0.5797	57.97%
Androgen receptor binding	-	0.5823	58.23%
Thyroid receptor binding	+	0.5249	52.49%
Glucocorticoid receptor binding	+	0.7206	72.06%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7703	77.03%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9576	95.76%

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	89.87%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.30%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.87%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.40%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.25%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.85%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	83.75%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	83.28%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.27%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.51%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682446
• LOTUS: LTS0253989
• wikiData: Q105311072