Kitamycin A
| Internal ID | b2234123-ebf6-499d-aeb7-4afe9e407bf6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | 3-formamido-N-[(2R,3S,6S,7R,8R)-8-hexyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxybenzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32N2O8/c1-4-5-6-7-9-16-19(27)14(3)33-23(31)18(13(2)32-22(16)30)25-21(29)15-10-8-11-17(20(15)28)24-12-26/h8,10-14,16,18-19,27-28H,4-7,9H2,1-3H3,(H,24,26)(H,25,29)/t13-,14+,16-,18+,19+/m1/s1 |
| InChI Key | GTUQGSSCDLWNEE-KZYWPTACSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H32N2O8 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.21586598 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 1.88 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| 3-formamido-N-[(2R,3S,6S,7R,8R)-8-hexyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxybenzamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6445 | 64.45% |
| Caco-2 | - | 0.8344 | 83.44% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6147 | 61.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.4743 | 47.43% |
| OATP1B3 inhibitior | - | 0.2598 | 25.98% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9072 | 90.72% |
| BSEP inhibitior | - | 0.4512 | 45.12% |
| P-glycoprotein inhibitior | - | 0.6115 | 61.15% |
| P-glycoprotein substrate | + | 0.7441 | 74.41% |
| CYP3A4 substrate | + | 0.6068 | 60.68% |
| CYP2C9 substrate | + | 0.6034 | 60.34% |
| CYP2D6 substrate | - | 0.8485 | 84.85% |
| CYP3A4 inhibition | + | 0.8150 | 81.50% |
| CYP2C9 inhibition | - | 0.8335 | 83.35% |
| CYP2C19 inhibition | - | 0.8193 | 81.93% |
| CYP2D6 inhibition | - | 0.9155 | 91.55% |
| CYP1A2 inhibition | - | 0.8362 | 83.62% |
| CYP2C8 inhibition | + | 0.5419 | 54.19% |
| CYP inhibitory promiscuity | - | 0.7949 | 79.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6952 | 69.52% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9668 | 96.68% |
| Skin irritation | - | 0.8070 | 80.70% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8224 | 82.24% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8481 | 84.81% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5887 | 58.87% |
| Acute Oral Toxicity (c) | III | 0.7021 | 70.21% |
| Estrogen receptor binding | + | 0.6454 | 64.54% |
| Androgen receptor binding | + | 0.6824 | 68.24% |
| Thyroid receptor binding | - | 0.5528 | 55.28% |
| Glucocorticoid receptor binding | + | 0.6812 | 68.12% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6366 | 63.66% |
| Honey bee toxicity | - | 0.9146 | 91.46% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7951 | 79.51% |
| Fish aquatic toxicity | + | 0.9895 | 98.95% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.37% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.00% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.98% | 89.34% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.28% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.04% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.57% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.49% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.15% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.62% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.07% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.02% | 93.56% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.11% | 95.58% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.36% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.16% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.09% | 97.25% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.24% | 87.67% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.66% | 94.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.26% | 92.08% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.99% | 85.83% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.64% | 96.77% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.56% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9869050 |
| LOTUS | LTS0226599 |
| wikiData | Q77516944 |