Herbimycin B
| Internal ID | eef11bfc-8355-438b-8b96-235499dca86c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate |
| SMILES (Canonical) | CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1)C2=O)C)OC)OC(=O)N)C)C)O)OC |
| SMILES (Isomeric) | C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C=C(C1)C2=O)/C)OC)OC(=O)N)\C)C)O)OC |
| InChI | InChI=1S/C28H38N2O8/c1-15-10-19-13-20(31)14-21(25(19)33)30-27(34)16(2)8-7-9-22(36-5)26(38-28(29)35)18(4)12-17(3)24(32)23(11-15)37-6/h7-9,12-15,17,22-24,26,32H,10-11H2,1-6H3,(H2,29,35)(H,30,34)/b9-7-,16-8+,18-12+/t15-,17+,22+,23+,24-,26+/m1/s1 |
| InChI Key | ZRACUXWBSYZVLW-LCXCNHHZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H38N2O8 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.26281617 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL127189 |
| SCHEMBL16226602 |
| SCHEMBL16226863 |
| [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9196 | 91.96% |
| Caco-2 | - | 0.7123 | 71.23% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5336 | 53.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8870 | 88.70% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9817 | 98.17% |
| P-glycoprotein inhibitior | + | 0.9415 | 94.15% |
| P-glycoprotein substrate | + | 0.9155 | 91.55% |
| CYP3A4 substrate | + | 0.6772 | 67.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.9330 | 93.30% |
| CYP2C9 inhibition | - | 0.8210 | 82.10% |
| CYP2C19 inhibition | - | 0.7875 | 78.75% |
| CYP2D6 inhibition | - | 0.8963 | 89.63% |
| CYP1A2 inhibition | - | 0.8089 | 80.89% |
| CYP2C8 inhibition | + | 0.5896 | 58.96% |
| CYP inhibitory promiscuity | - | 0.9422 | 94.22% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9107 | 91.07% |
| Carcinogenicity (trinary) | Non-required | 0.5502 | 55.02% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9505 | 95.05% |
| Skin irritation | - | 0.7784 | 77.84% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5966 | 59.66% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8690 | 86.90% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5895 | 58.95% |
| Acute Oral Toxicity (c) | III | 0.7531 | 75.31% |
| Estrogen receptor binding | + | 0.7579 | 75.79% |
| Androgen receptor binding | + | 0.7945 | 79.45% |
| Thyroid receptor binding | + | 0.5758 | 57.58% |
| Glucocorticoid receptor binding | + | 0.8734 | 87.34% |
| Aromatase binding | - | 0.4853 | 48.53% |
| PPAR gamma | + | 0.7422 | 74.22% |
| Honey bee toxicity | - | 0.6244 | 62.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7787 | 77.87% |
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 | 98.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.40% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.18% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.77% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.65% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.78% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.26% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.22% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.05% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.49% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.05% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.30% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.11% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.91% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.39% | 91.07% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.02% | 93.03% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.66% | 86.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.08% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.33% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.22% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10007186 |
| LOTUS | LTS0148237 |
| wikiData | Q105381842 |