Mycosporine-tau

Details

• Internal ID: 0735283d-548c-43ed-9d93-e26e6592e66d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 2-[[(5S)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]ethanesulfonic acid
• InChI: InChI=1S/C10H17NO7S/c1-18-9-7(11-2-3-19(15,16)17)4-10(14,6-12)5-8(9)13/h11-12,14H,2-6H2,1H3,(H,15,16,17)/t10-/m0/s1
• InChI Key: OXQJFBVEKRZTDE-JTQLQIEISA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₇NO₇S
• Molecular Weight: 295.31 g/mol
• Exact Mass: 295.07257305 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -1.59
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5791	57.91%
Caco-2	-	0.5724	57.24%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5236	52.36%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9466	94.66%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7375	73.75%
BSEP inhibitior	-	0.9263	92.63%
P-glycoprotein inhibitior	-	0.9355	93.55%
P-glycoprotein substrate	-	0.7130	71.30%
CYP3A4 substrate	+	0.5198	51.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8285	82.85%
CYP3A4 inhibition	-	0.9739	97.39%
CYP2C9 inhibition	-	0.7536	75.36%
CYP2C19 inhibition	-	0.7402	74.02%
CYP2D6 inhibition	-	0.8703	87.03%
CYP1A2 inhibition	-	0.7287	72.87%
CYP2C8 inhibition	-	0.9383	93.83%
CYP inhibitory promiscuity	-	0.9440	94.40%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	+	0.5667	56.67%
Carcinogenicity (trinary)	Non-required	0.6195	61.95%
Eye corrosion	-	0.9698	96.98%
Eye irritation	-	0.9163	91.63%
Skin irritation	-	0.7700	77.00%
Skin corrosion	-	0.8874	88.74%
Ames mutagenesis	-	0.7323	73.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.6181	61.81%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.5058	50.58%
skin sensitisation	-	0.8290	82.90%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.7992	79.92%
Acute Oral Toxicity (c)	III	0.5984	59.84%
Estrogen receptor binding	-	0.6933	69.33%
Androgen receptor binding	-	0.7141	71.41%
Thyroid receptor binding	-	0.6159	61.59%
Glucocorticoid receptor binding	-	0.6508	65.08%
Aromatase binding	-	0.8919	89.19%
PPAR gamma	-	0.6142	61.42%
Honey bee toxicity	-	0.8949	89.49%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.6815	68.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.49%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.44%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.61%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.30%	95.56%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.60%	95.83%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.69%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.57%	96.90%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.46%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 155802258
• LOTUS: LTS0004786
• wikiData: Q104246528