Kobutimycin B
| Internal ID | a2356cc9-4c38-4af3-b959-8d03c04ed3c6 |
| Taxonomy | Organoheterocyclic compounds > Oxazepines > 1,4-oxazepines |
| IUPAC Name | [(1Z)-3-acetyloxy-1-(8-methyl-2-oxa-6-azatricyclo[5.3.0.01,3]deca-6,8-dien-10-ylidene)butan-2-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC(C=C1C=C(C2=NCCC3C12O3)C)C(C)OC(=O)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC(/C=C\1/C=C(C2=NCCC3C12O3)C)C(C)OC(=O)C |
| InChI | InChI=1S/C20H27NO5/c1-6-11(2)19(23)25-16(13(4)24-14(5)22)10-15-9-12(3)18-20(15)17(26-20)7-8-21-18/h9-11,13,16-17H,6-8H2,1-5H3/b15-10- |
| InChI Key | UHLRWDQYLLEDGJ-GDNBJRDFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H27NO5 |
| Molecular Weight | 361.40 g/mol |
| Exact Mass | 361.18892296 g/mol |
| Topological Polar Surface Area (TPSA) | 77.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| 145458-92-0 |
| 5-Methyl-7-(2'-(2''-methylbutyryloxy)-3'-acetoxy)butylidene-1a,2,3,7-tetrahydrocyclopent(b)oxireno(c)pyridine |
| [(1Z)-3-acetyloxy-1-(8-methyl-2-oxa-6-azatricyclo[5.3.0.01,3]deca-6,8-dien-10-ylidene)butan-2-yl] 2-methylbutanoate |
| Butanoic acid, 2-methyl-, 2-(acetyloxy)-1-((2,3-dihydro-5-methylcyclopent(b)oxireno(c)pyridin-7(1aH)-ylidene)methyl)propyl ester, (Z)-(+)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9146 | 91.46% |
| Caco-2 | + | 0.5779 | 57.79% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6579 | 65.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8790 | 87.90% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8199 | 81.99% |
| P-glycoprotein inhibitior | - | 0.4677 | 46.77% |
| P-glycoprotein substrate | - | 0.5340 | 53.40% |
| CYP3A4 substrate | + | 0.6450 | 64.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8751 | 87.51% |
| CYP3A4 inhibition | - | 0.6836 | 68.36% |
| CYP2C9 inhibition | - | 0.7022 | 70.22% |
| CYP2C19 inhibition | - | 0.7123 | 71.23% |
| CYP2D6 inhibition | - | 0.8842 | 88.42% |
| CYP1A2 inhibition | - | 0.6231 | 62.31% |
| CYP2C8 inhibition | - | 0.5986 | 59.86% |
| CYP inhibitory promiscuity | - | 0.5694 | 56.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5781 | 57.81% |
| Eye corrosion | - | 0.9761 | 97.61% |
| Eye irritation | - | 0.9482 | 94.82% |
| Skin irritation | - | 0.7350 | 73.50% |
| Skin corrosion | - | 0.8955 | 89.55% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5618 | 56.18% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5834 | 58.34% |
| skin sensitisation | - | 0.7400 | 74.00% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5612 | 56.12% |
| Acute Oral Toxicity (c) | III | 0.6224 | 62.24% |
| Estrogen receptor binding | + | 0.7342 | 73.42% |
| Androgen receptor binding | + | 0.6155 | 61.55% |
| Thyroid receptor binding | + | 0.5883 | 58.83% |
| Glucocorticoid receptor binding | + | 0.7047 | 70.47% |
| Aromatase binding | - | 0.6067 | 60.67% |
| PPAR gamma | + | 0.5434 | 54.34% |
| Honey bee toxicity | - | 0.7423 | 74.23% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | - | 0.5250 | 52.50% |
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 | 98.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.40% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.40% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.75% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.60% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.07% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.70% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.81% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.63% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.28% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.37% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.56% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.33% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.16% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.93% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.26% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.55% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.24% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6444179 |
| LOTUS | LTS0000340 |
| wikiData | Q77562647 |