Stagonosporyne D

Details

• Internal ID: 55cd372e-bec2-46f4-9097-002338d78827
• Taxonomy: Organic acids and derivatives > Organic carbonic acids and derivatives > Carbonic acid diesters
• IUPAC Name: (3aR,6S,7R,7aR)-6,7-dihydroxy-7-(3-methylbut-3-en-1-ynyl)-4,5,6,7a-tetrahydro-3aH-1,3-benzodioxol-2-one
• InChI: InChI=1S/C12H14O5/c1-7(2)5-6-12(15)9(13)4-3-8-10(12)17-11(14)16-8/h8-10,13,15H,1,3-4H2,2H3/t8-,9+,10-,12-/m1/s1
• InChI Key: VYTDXXJRGQKZPF-DTHBNOIPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₅
• Molecular Weight: 238.24 g/mol
• Exact Mass: 238.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.36
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• (3aR,6S,7R,7aR)-6,7-dihydroxy-7-(3-methylbut-3-en-1-ynyl)-4,5,6,7a-tetrahydro-3aH-1,3-benzodioxol-2-one
• RefChem:185317
• CHEBI:227842

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9391	93.91%
Caco-2	-	0.8601	86.01%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7486	74.86%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9446	94.46%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9828	98.28%
P-glycoprotein inhibitior	-	0.9409	94.09%
P-glycoprotein substrate	-	0.7553	75.53%
CYP3A4 substrate	+	0.5858	58.58%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.7944	79.44%
CYP3A4 inhibition	-	0.8567	85.67%
CYP2C9 inhibition	-	0.8376	83.76%
CYP2C19 inhibition	-	0.7532	75.32%
CYP2D6 inhibition	-	0.9048	90.48%
CYP1A2 inhibition	-	0.8011	80.11%
CYP2C8 inhibition	-	0.9128	91.28%
CYP inhibitory promiscuity	-	0.9109	91.09%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.3973	39.73%
Eye corrosion	-	0.9733	97.33%
Eye irritation	-	0.7924	79.24%
Skin irritation	-	0.6521	65.21%
Skin corrosion	-	0.8637	86.37%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7756	77.56%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.6129	61.29%
skin sensitisation	-	0.7656	76.56%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.9235	92.35%
Acute Oral Toxicity (c)	III	0.3832	38.32%
Estrogen receptor binding	+	0.6969	69.69%
Androgen receptor binding	-	0.6046	60.46%
Thyroid receptor binding	+	0.5140	51.40%
Glucocorticoid receptor binding	+	0.7162	71.62%
Aromatase binding	-	0.5788	57.88%
PPAR gamma	-	0.5666	56.66%
Honey bee toxicity	-	0.8656	86.56%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8390	83.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	94.40%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.63%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.50%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.42%	96.09%
CHEMBL1871	P10275	Androgen Receptor	85.20%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.32%	99.23%
CHEMBL2581	P07339	Cathepsin D	83.22%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.09%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	82.17%	97.05%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.91%	93.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.91%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.83%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.55%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682445
• LOTUS: LTS0017181
• wikiData: Q105299320