Vicibactin-7101
| Internal ID | 6b9e3159-3eb1-4a8b-a0e3-a9988db597cf |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (2R,9R,12R,19R,22R,29R)-9,19,29-triamino-5,15,25-trihydroxy-2,12,22-trimethyl-1,11,21-trioxa-5,15,25-triazacyclotriacontane-4,10,14,20,24,30-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H48N6O12/c1-16-13-22(34)31(40)10-5-8-20(29)26(38)44-18(3)15-24(36)33(42)12-6-9-21(30)27(39)45-17(2)14-23(35)32(41)11-4-7-19(28)25(37)43-16/h16-21,40-42H,4-15,28-30H2,1-3H3/t16-,17-,18-,19-,20-,21-/m1/s1 |
| InChI Key | QKQHATWRIIIRSS-UCGFNCKJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H48N6O12 |
| Molecular Weight | 648.70 g/mol |
| Exact Mass | 648.33302099 g/mol |
| Topological Polar Surface Area (TPSA) | 279.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -1.06 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6462 | 64.62% |
| Caco-2 | - | 0.8263 | 82.63% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5121 | 51.21% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9509 | 95.09% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8537 | 85.37% |
| P-glycoprotein inhibitior | + | 0.6636 | 66.36% |
| P-glycoprotein substrate | - | 0.7187 | 71.87% |
| CYP3A4 substrate | - | 0.5706 | 57.06% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7858 | 78.58% |
| CYP3A4 inhibition | - | 0.6744 | 67.44% |
| CYP2C9 inhibition | - | 0.8700 | 87.00% |
| CYP2C19 inhibition | - | 0.8522 | 85.22% |
| CYP2D6 inhibition | - | 0.8991 | 89.91% |
| CYP1A2 inhibition | - | 0.8967 | 89.67% |
| CYP2C8 inhibition | - | 0.9734 | 97.34% |
| CYP inhibitory promiscuity | - | 0.9932 | 99.32% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.4573 | 45.73% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | - | 0.8844 | 88.44% |
| Skin irritation | - | 0.7602 | 76.02% |
| Skin corrosion | - | 0.9253 | 92.53% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5609 | 56.09% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.8156 | 81.56% |
| skin sensitisation | - | 0.8584 | 85.84% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4635 | 46.35% |
| Acute Oral Toxicity (c) | III | 0.6052 | 60.52% |
| Estrogen receptor binding | + | 0.7386 | 73.86% |
| Androgen receptor binding | + | 0.6956 | 69.56% |
| Thyroid receptor binding | + | 0.5392 | 53.92% |
| Glucocorticoid receptor binding | + | 0.5682 | 56.82% |
| Aromatase binding | + | 0.5984 | 59.84% |
| PPAR gamma | + | 0.6391 | 63.91% |
| Honey bee toxicity | - | 0.9278 | 92.78% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.6316 | 63.16% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.94% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.01% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.75% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.65% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.64% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.42% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.89% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.29% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.80% | 93.04% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.67% | 80.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.10% | 97.25% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.18% | 98.46% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587939 |
| LOTUS | LTS0234374 |
| wikiData | Q105223270 |