Stagonosporyne C

Details

• Internal ID: 75c9e315-67f8-4f39-bd5c-df9c7e8eb2fb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: [(1R,2S,3R,4R)-2,3,4-trihydroxy-3-(3-methylbut-3-en-1-ynyl)cyclohexyl] acetate
• InChI: InChI=1S/C13H18O5/c1-8(2)6-7-13(17)11(15)5-4-10(12(13)16)18-9(3)14/h10-12,15-17H,1,4-5H2,2-3H3/t10-,11-,12+,13-/m1/s1
• InChI Key: VXPJRJCOSJPURW-FVCCEPFGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₅
• Molecular Weight: 254.28 g/mol
• Exact Mass: 254.11542367 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): -0.26
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7277	72.77%
Caco-2	-	0.8378	83.78%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8147	81.47%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9555	95.55%
OATP1B3 inhibitior	+	0.9370	93.70%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7657	76.57%
BSEP inhibitior	-	0.9658	96.58%
P-glycoprotein inhibitior	-	0.9355	93.55%
P-glycoprotein substrate	-	0.8380	83.80%
CYP3A4 substrate	+	0.5940	59.40%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8688	86.88%
CYP3A4 inhibition	-	0.8431	84.31%
CYP2C9 inhibition	-	0.7762	77.62%
CYP2C19 inhibition	-	0.7569	75.69%
CYP2D6 inhibition	-	0.9175	91.75%
CYP1A2 inhibition	-	0.8850	88.50%
CYP2C8 inhibition	-	0.8631	86.31%
CYP inhibitory promiscuity	-	0.9372	93.72%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8743	87.43%
Carcinogenicity (trinary)	Non-required	0.6442	64.42%
Eye corrosion	-	0.9795	97.95%
Eye irritation	-	0.9401	94.01%
Skin irritation	-	0.6146	61.46%
Skin corrosion	-	0.8861	88.61%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6847	68.47%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5916	59.16%
skin sensitisation	-	0.5931	59.31%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.8526	85.26%
Acute Oral Toxicity (c)	III	0.5818	58.18%
Estrogen receptor binding	+	0.6090	60.90%
Androgen receptor binding	-	0.6772	67.72%
Thyroid receptor binding	+	0.5533	55.33%
Glucocorticoid receptor binding	+	0.6227	62.27%
Aromatase binding	-	0.6238	62.38%
PPAR gamma	-	0.6285	62.85%
Honey bee toxicity	-	0.8952	89.52%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5250	52.50%
Fish aquatic toxicity	+	0.8835	88.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.54%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.41%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.84%	90.17%
CHEMBL2581	P07339	Cathepsin D	91.02%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.61%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	84.14%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.86%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.02%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.55%	97.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.73%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682444
• LOTUS: LTS0044936
• wikiData: Q105298665