Mycosporine glutaminol
| Internal ID | 2606b6ae-087d-4562-a944-4016586be6ad |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 5-hydroxy-4-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]pentanamide |
| SMILES (Canonical) | COC1=C(CC(CC1=O)(CO)O)NC(CCC(=O)N)CO |
| SMILES (Isomeric) | COC1=C(CC(CC1=O)(CO)O)NC(CCC(=O)N)CO |
| InChI | InChI=1S/C13H22N2O6/c1-21-12-9(4-13(20,7-17)5-10(12)18)15-8(6-16)2-3-11(14)19/h8,15-17,20H,2-7H2,1H3,(H2,14,19) |
| InChI Key | BVWBDCIYHWDCRQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H22N2O6 |
| Molecular Weight | 302.32 g/mol |
| Exact Mass | 302.14778643 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | -1.85 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| CHEBI:144275 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6841 | 68.41% |
| Caco-2 | - | 0.6520 | 65.20% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8018 | 80.18% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.9431 | 94.31% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8125 | 81.25% |
| BSEP inhibitior | - | 0.8421 | 84.21% |
| P-glycoprotein inhibitior | - | 0.9267 | 92.67% |
| P-glycoprotein substrate | - | 0.6810 | 68.10% |
| CYP3A4 substrate | + | 0.5501 | 55.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8343 | 83.43% |
| CYP3A4 inhibition | - | 0.9588 | 95.88% |
| CYP2C9 inhibition | - | 0.8928 | 89.28% |
| CYP2C19 inhibition | - | 0.8484 | 84.84% |
| CYP2D6 inhibition | - | 0.8984 | 89.84% |
| CYP1A2 inhibition | - | 0.8664 | 86.64% |
| CYP2C8 inhibition | - | 0.9436 | 94.36% |
| CYP inhibitory promiscuity | - | 0.9696 | 96.96% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6610 | 66.10% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9626 | 96.26% |
| Skin irritation | - | 0.7702 | 77.02% |
| Skin corrosion | - | 0.9366 | 93.66% |
| Ames mutagenesis | - | 0.7023 | 70.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3832 | 38.32% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6166 | 61.66% |
| skin sensitisation | - | 0.8581 | 85.81% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5504 | 55.04% |
| Acute Oral Toxicity (c) | III | 0.6461 | 64.61% |
| Estrogen receptor binding | - | 0.6813 | 68.13% |
| Androgen receptor binding | - | 0.7225 | 72.25% |
| Thyroid receptor binding | + | 0.7015 | 70.15% |
| Glucocorticoid receptor binding | + | 0.6091 | 60.91% |
| Aromatase binding | - | 0.8019 | 80.19% |
| PPAR gamma | + | 0.5176 | 51.76% |
| Honey bee toxicity | - | 0.9070 | 90.70% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.7644 | 76.44% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| 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 | 96.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.94% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.50% | 98.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.83% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.85% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.70% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.19% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.94% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.49% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.03% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.85% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.63% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.90% | 96.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.02% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.86% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.11% | 96.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 138756215 |
| LOTUS | LTS0181392 |
| wikiData | Q104946949 |