Karamomycin A
| Internal ID | 7ab45e58-55f6-4551-8f8e-22c006df53e6 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 2-[(4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]-4-methoxynaphthalen-1-ol |
| SMILES (Canonical) | COC1=CC(=C(C2=CC=CC=C21)O)C3=NC(CS3)CO |
| SMILES (Isomeric) | COC1=CC(=C(C2=CC=CC=C21)O)C3=N[C@@H](CS3)CO |
| InChI | InChI=1S/C15H15NO3S/c1-19-13-6-12(15-16-9(7-17)8-20-15)14(18)11-5-3-2-4-10(11)13/h2-6,9,17-18H,7-8H2,1H3/t9-/m1/s1 |
| InChI Key | OTHAJQJXGMKOCU-SECBINFHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H15NO3S |
| Molecular Weight | 289.40 g/mol |
| Exact Mass | 289.07726451 g/mol |
| Topological Polar Surface Area (TPSA) | 87.40 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 2-[(4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]-4-methoxynaphthalen-1-ol |
| 2-((4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl)-4-methoxynaphthalen-1-ol |
| RefChem:150951 |
| CHEMBL4580753 |
| CHEBI:223442 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | - | 0.6621 | 66.21% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8301 | 83.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8940 | 89.40% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5126 | 51.26% |
| P-glycoprotein inhibitior | - | 0.8308 | 83.08% |
| P-glycoprotein substrate | - | 0.6447 | 64.47% |
| CYP3A4 substrate | + | 0.5892 | 58.92% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7732 | 77.32% |
| CYP3A4 inhibition | + | 0.8340 | 83.40% |
| CYP2C9 inhibition | + | 0.6884 | 68.84% |
| CYP2C19 inhibition | + | 0.8105 | 81.05% |
| CYP2D6 inhibition | - | 0.6636 | 66.36% |
| CYP1A2 inhibition | + | 0.8518 | 85.18% |
| CYP2C8 inhibition | + | 0.5266 | 52.66% |
| CYP inhibitory promiscuity | + | 0.9319 | 93.19% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6074 | 60.74% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.6326 | 63.26% |
| Skin irritation | - | 0.7964 | 79.64% |
| Skin corrosion | - | 0.9268 | 92.68% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6654 | 66.54% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5537 | 55.37% |
| skin sensitisation | - | 0.8187 | 81.87% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8680 | 86.80% |
| Acute Oral Toxicity (c) | III | 0.6385 | 63.85% |
| Estrogen receptor binding | + | 0.8530 | 85.30% |
| Androgen receptor binding | + | 0.6568 | 65.68% |
| Thyroid receptor binding | + | 0.7276 | 72.76% |
| Glucocorticoid receptor binding | + | 0.7845 | 78.45% |
| Aromatase binding | + | 0.7877 | 78.77% |
| PPAR gamma | + | 0.9045 | 90.45% |
| Honey bee toxicity | - | 0.9117 | 91.17% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.6626 | 66.26% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.68% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.85% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.49% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.23% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.17% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.52% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.41% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.86% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.54% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.98% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.78% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.28% | 99.23% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.70% | 85.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 145720853 |
| LOTUS | LTS0004891 |
| wikiData | Q105199635 |