Stagonosporyne B

Details

• Internal ID: ce2400ba-0e90-4f24-b907-377adfa79832
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: (1R,2R,3S,4R)-2-(3-methylbut-3-en-1-ynyl)cyclohexane-1,2,3,4-tetrol
• InChI: InChI=1S/C11H16O4/c1-7(2)5-6-11(15)9(13)4-3-8(12)10(11)14/h8-10,12-15H,1,3-4H2,2H3/t8-,9-,10+,11-/m1/s1
• InChI Key: SCUFTJDYRVZATO-CHWFTXMASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₄
• Molecular Weight: 212.24 g/mol
• Exact Mass: 212.10485899 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -0.83
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7413	74.13%
Caco-2	-	0.8662	86.62%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6794	67.94%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9571	95.71%
OATP1B3 inhibitior	+	0.9605	96.05%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7907	79.07%
BSEP inhibitior	-	0.9654	96.54%
P-glycoprotein inhibitior	-	0.9737	97.37%
P-glycoprotein substrate	-	0.8079	80.79%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.8020	80.20%
CYP3A4 inhibition	-	0.8524	85.24%
CYP2C9 inhibition	-	0.7822	78.22%
CYP2C19 inhibition	-	0.7788	77.88%
CYP2D6 inhibition	-	0.9121	91.21%
CYP1A2 inhibition	-	0.8645	86.45%
CYP2C8 inhibition	-	0.9073	90.73%
CYP inhibitory promiscuity	-	0.8984	89.84%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6071	60.71%
Eye corrosion	-	0.9662	96.62%
Eye irritation	-	0.7164	71.64%
Skin irritation	-	0.6129	61.29%
Skin corrosion	-	0.7879	78.79%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7244	72.44%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.6240	62.40%
skin sensitisation	-	0.5528	55.28%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.7528	75.28%
Acute Oral Toxicity (c)	III	0.5975	59.75%
Estrogen receptor binding	-	0.6480	64.80%
Androgen receptor binding	-	0.6697	66.97%
Thyroid receptor binding	+	0.5240	52.40%
Glucocorticoid receptor binding	+	0.6559	65.59%
Aromatase binding	-	0.6055	60.55%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9399	93.99%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5132	51.32%
Fish aquatic toxicity	+	0.6572	65.72%

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	95.49%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.81%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.08%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	86.98%	95.93%
CHEMBL2581	P07339	Cathepsin D	85.72%	98.95%
CHEMBL1871	P10275	Androgen Receptor	83.68%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.50%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.94%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.63%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.49%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	81.43%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	81.18%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682443
• LOTUS: LTS0110673
• wikiData: Q105250402