Mycosporine-Glycine

Details

• Internal ID: 2083f4fa-0a73-454e-b850-b0c52bd6cd38
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 2-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]acetic acid
• SMILES (Canonical): COC1=C(CC(CC1=O)(CO)O)NCC(=O)O
• SMILES (Isomeric): COC1=C(CC(CC1=O)(CO)O)NCC(=O)O
• InChI: InChI=1S/C10H15NO6/c1-17-9-6(11-4-8(14)15)2-10(16,5-12)3-7(9)13/h11-12,16H,2-5H2,1H3,(H,14,15)
• InChI Key: XZQILKYKJYHEHD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅NO₆
• Molecular Weight: 245.23 g/mol
• Exact Mass: 245.08993720 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -1.40
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

• SCHEMBL24473694
• XZQILKYKJYHEHD-UHFFFAOYSA-
• InChI=1/C10H15NO6/c1-17-9-6(11-4-8(14)15)2-10(16,5-12)3-7(9)13/h11-12,16H,2-5H2,1H3,(H,14,15)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7585	75.85%
Caco-2	+	0.5460	54.60%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6884	68.84%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9438	94.38%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9338	93.38%
BSEP inhibitior	-	0.9544	95.44%
P-glycoprotein inhibitior	-	0.9595	95.95%
P-glycoprotein substrate	-	0.8637	86.37%
CYP3A4 substrate	-	0.5403	54.03%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.8514	85.14%
CYP3A4 inhibition	-	0.9807	98.07%
CYP2C9 inhibition	-	0.8822	88.22%
CYP2C19 inhibition	-	0.8733	87.33%
CYP2D6 inhibition	-	0.8955	89.55%
CYP1A2 inhibition	-	0.8284	82.84%
CYP2C8 inhibition	-	0.9419	94.19%
CYP inhibitory promiscuity	-	0.9674	96.74%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6457	64.57%
Eye corrosion	-	0.9878	98.78%
Eye irritation	+	0.7313	73.13%
Skin irritation	-	0.7720	77.20%
Skin corrosion	-	0.9407	94.07%
Ames mutagenesis	-	0.7823	78.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.5884	58.84%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.5558	55.58%
skin sensitisation	-	0.8414	84.14%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.6259	62.59%
Acute Oral Toxicity (c)	III	0.6093	60.93%
Estrogen receptor binding	-	0.6886	68.86%
Androgen receptor binding	-	0.7831	78.31%
Thyroid receptor binding	-	0.5465	54.65%
Glucocorticoid receptor binding	-	0.6694	66.94%
Aromatase binding	-	0.5863	58.63%
PPAR gamma	+	0.6123	61.23%
Honey bee toxicity	-	0.9503	95.03%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.4939	49.39%

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	96.67%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.72%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.68%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.68%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.26%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.04%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.44%	96.95%
CHEMBL4208	P20618	Proteasome component C5	82.30%	90.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.63%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14444485
• LOTUS: LTS0201143
• wikiData: Q104887602