Mycosporine glutamicol

Details

• Internal ID: 1f8ed0e8-7c29-4b38-8f42-b905b43e399a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives
• IUPAC Name: 5-hydroxy-4-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]pentanoic acid
• InChI: InChI=1S/C13H21NO7/c1-21-12-9(4-13(20,7-16)5-10(12)17)14-8(6-15)2-3-11(18)19/h8,14-16,20H,2-7H2,1H3,(H,18,19)
• InChI Key: AOLLRBVQJZTTPF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₁NO₇
• Molecular Weight: 303.31 g/mol
• Exact Mass: 303.13180201 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -1.25
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 8

Synonyms

• SCHEMBL30938838
• CHEBI:144274
• 5-hydroxy-4-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]pentanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7535	75.35%
Caco-2	-	0.5532	55.32%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7546	75.46%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.9320	93.20%
OATP1B3 inhibitior	+	0.9313	93.13%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8338	83.38%
BSEP inhibitior	-	0.8174	81.74%
P-glycoprotein inhibitior	-	0.9474	94.74%
P-glycoprotein substrate	-	0.8181	81.81%
CYP3A4 substrate	+	0.5363	53.63%
CYP2C9 substrate	-	0.8003	80.03%
CYP2D6 substrate	-	0.8436	84.36%
CYP3A4 inhibition	-	0.9702	97.02%
CYP2C9 inhibition	-	0.8832	88.32%
CYP2C19 inhibition	-	0.8612	86.12%
CYP2D6 inhibition	-	0.9100	91.00%
CYP1A2 inhibition	-	0.7909	79.09%
CYP2C8 inhibition	-	0.9470	94.70%
CYP inhibitory promiscuity	-	0.9624	96.24%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6563	65.63%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.8390	83.90%
Skin irritation	-	0.7673	76.73%
Skin corrosion	-	0.9430	94.30%
Ames mutagenesis	-	0.7923	79.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.4037	40.37%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.6291	62.91%
skin sensitisation	-	0.8518	85.18%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.5850	58.50%
Acute Oral Toxicity (c)	III	0.5857	58.57%
Estrogen receptor binding	-	0.6863	68.63%
Androgen receptor binding	-	0.7485	74.85%
Thyroid receptor binding	+	0.6520	65.20%
Glucocorticoid receptor binding	+	0.6198	61.98%
Aromatase binding	-	0.7259	72.59%
PPAR gamma	-	0.5310	53.10%
Honey bee toxicity	-	0.9245	92.45%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.5358	53.58%

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	95.83%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.57%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.85%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.86%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	88.65%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.41%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	87.17%	91.19%
CHEMBL299	P17252	Protein kinase C alpha	87.17%	98.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.89%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.78%	85.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.28%	93.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.24%	95.50%
CHEMBL1255126	O15151	Protein Mdm4	81.33%	90.20%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9882880
• LOTUS: LTS0219358
• wikiData: Q104915769