Stagonosporyne A

Details

• Internal ID: c1ded791-f460-4a7d-9277-47b443eec229
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: (1S,2R,4S)-2-(3-methylbut-3-en-1-ynyl)cyclohexane-1,2,4-triol
• InChI: InChI=1S/C11H16O3/c1-8(2)5-6-11(14)7-9(12)3-4-10(11)13/h9-10,12-14H,1,3-4,7H2,2H3/t9-,10-,11-/m0/s1
• InChI Key: YUVVZJWWPOAMSK-DCAQKATOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.24 g/mol
• Exact Mass: 196.109944368 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.20
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8924	89.24%
Caco-2	-	0.7601	76.01%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7477	74.77%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9618	96.18%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7407	74.07%
BSEP inhibitior	-	0.9646	96.46%
P-glycoprotein inhibitior	-	0.9811	98.11%
P-glycoprotein substrate	-	0.7785	77.85%
CYP3A4 substrate	+	0.5514	55.14%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.8020	80.20%
CYP3A4 inhibition	-	0.9118	91.18%
CYP2C9 inhibition	-	0.7804	78.04%
CYP2C19 inhibition	-	0.7043	70.43%
CYP2D6 inhibition	-	0.9192	91.92%
CYP1A2 inhibition	-	0.8871	88.71%
CYP2C8 inhibition	-	0.9201	92.01%
CYP inhibitory promiscuity	-	0.9191	91.91%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5858	58.58%
Eye corrosion	-	0.9553	95.53%
Eye irritation	+	0.6417	64.17%
Skin irritation	-	0.6170	61.70%
Skin corrosion	-	0.8668	86.68%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7121	71.21%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5301	53.01%
skin sensitisation	-	0.5536	55.36%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.6700	67.00%
Acute Oral Toxicity (c)	III	0.6504	65.04%
Estrogen receptor binding	-	0.6709	67.09%
Androgen receptor binding	-	0.7674	76.74%
Thyroid receptor binding	-	0.5139	51.39%
Glucocorticoid receptor binding	+	0.5984	59.84%
Aromatase binding	-	0.6243	62.43%
PPAR gamma	-	0.6674	66.74%
Honey bee toxicity	-	0.8256	82.56%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8646	86.46%

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	94.08%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.56%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.89%	92.94%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.88%	97.21%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.15%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.09%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.47%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.37%	100.00%
CHEMBL1871	P10275	Androgen Receptor	81.54%	96.43%
CHEMBL1951	P21397	Monoamine oxidase A	81.35%	91.49%
CHEMBL2581	P07339	Cathepsin D	81.11%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	80.55%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.22%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682442
• LOTUS: LTS0077435
• wikiData: Q105365016