Cyclic trichrysobactin
| Internal ID | f711b9ce-55da-4f5c-bed0-2d0b3bec12a9 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[(2R)-6-amino-1-[[(3S,7S,11S)-7,11-bis[[(2R)-6-amino-2-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]amino]-1-oxohexan-2-yl]-2,3-dihydroxybenzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H63N9O18/c49-19-4-1-13-28(52-40(64)25-10-7-16-34(58)37(25)61)43(67)55-31-22-73-47(71)33(57-45(69)30(15-3-6-21-51)54-42(66)27-12-9-18-36(60)39(27)63)24-75-48(72)32(23-74-46(31)70)56-44(68)29(14-2-5-20-50)53-41(65)26-11-8-17-35(59)38(26)62/h7-12,16-18,28-33,58-63H,1-6,13-15,19-24,49-51H2,(H,52,64)(H,53,65)(H,54,66)(H,55,67)(H,56,68)(H,57,69)/t28-,29-,30-,31+,32+,33+/m1/s1 |
| InChI Key | UCQNSMWQRQITLO-OKYIMTKNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C48H63N9O18 |
| Molecular Weight | 1054.10 g/mol |
| Exact Mass | 1053.42910619 g/mol |
| Topological Polar Surface Area (TPSA) | 453.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | -1.90 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 24 |
| SCHEMBL29572734 |
| CHEBI:208325 |
| N-[(2R)-6-amino-1-[[(3S,7S,11S)-7,11-bis[[(2R)-6-amino-2-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]amino]-1-oxohexan-2-yl]-2,3-dihydroxybenzamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6798 | 67.98% |
| Caco-2 | - | 0.8666 | 86.66% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Nucleus | 0.8140 | 81.40% |
| OATP2B1 inhibitior | - | 0.5757 | 57.57% |
| OATP1B1 inhibitior | + | 0.9438 | 94.38% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8118 | 81.18% |
| P-glycoprotein inhibitior | + | 0.7462 | 74.62% |
| P-glycoprotein substrate | + | 0.7598 | 75.98% |
| CYP3A4 substrate | + | 0.5684 | 56.84% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.8023 | 80.23% |
| CYP3A4 inhibition | - | 0.6465 | 64.65% |
| CYP2C9 inhibition | - | 0.9170 | 91.70% |
| CYP2C19 inhibition | - | 0.8065 | 80.65% |
| CYP2D6 inhibition | - | 0.8902 | 89.02% |
| CYP1A2 inhibition | - | 0.8398 | 83.98% |
| CYP2C8 inhibition | - | 0.8486 | 84.86% |
| CYP inhibitory promiscuity | - | 0.8925 | 89.25% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.7072 | 70.72% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9000 | 90.00% |
| Skin irritation | - | 0.7747 | 77.47% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4916 | 49.16% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8767 | 87.67% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9040 | 90.40% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6340 | 63.40% |
| Acute Oral Toxicity (c) | III | 0.6671 | 66.71% |
| Estrogen receptor binding | + | 0.7548 | 75.48% |
| Androgen receptor binding | + | 0.7992 | 79.92% |
| Thyroid receptor binding | + | 0.5454 | 54.54% |
| Glucocorticoid receptor binding | - | 0.4712 | 47.12% |
| Aromatase binding | + | 0.6311 | 63.11% |
| PPAR gamma | + | 0.7279 | 72.79% |
| Honey bee toxicity | - | 0.9026 | 90.26% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7331 | 73.31% |
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 | 96.79% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.56% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.34% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.58% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.09% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.47% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.27% | 97.09% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 90.22% | 82.86% |
| CHEMBL3891 | P07384 | Calpain 1 | 89.63% | 93.04% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 89.63% | 91.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.99% | 99.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.27% | 98.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.13% | 91.19% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.72% | 93.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.66% | 100.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 83.05% | 89.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.06% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.01% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.91% | 97.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.15% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53355246 |
| LOTUS | LTS0075308 |
| wikiData | Q77489524 |