9-Carbamoyloxy-14-(4-hydroxyphenyl)-13-[[3-methyl-2-(methylamino)pentanoyl]amino]-12-oxo-1,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6,13-tetraene-10-carboxylic acid
| Internal ID | d2689c24-9d7d-4881-bdf6-272dd4c41cec |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 9-carbamoyloxy-14-(4-hydroxyphenyl)-13-[[3-methyl-2-(methylamino)pentanoyl]amino]-12-oxo-1,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6,13-tetraene-10-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H31N5O7/c1-4-13(2)19(30-3)24(35)31-20-21(14-9-11-15(34)12-10-14)32-17-8-6-5-7-16(17)18-23(40-28(29)39)22(27(37)38)33(25(18)32)26(20)36/h5-13,18-19,22-23,25,30,34H,4H2,1-3H3,(H2,29,39)(H,31,35)(H,37,38) |
| InChI Key | VJSALQKIBNEDBI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H31N5O7 |
| Molecular Weight | 549.60 g/mol |
| Exact Mass | 549.22234834 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 1.51 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 9-Carbamoyloxy-14-(4-hydroxyphenyl)-13-[[3-methyl-2-(methylamino)pentanoyl]amino]-12-oxo-1,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6,13-tetraene-10-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6f7aba80-8581-11ee-8d2e-27109460cdb7.jpg "2D Structure of 9-Carbamoyloxy-14-(4-hydroxyphenyl)-13-[[3-methyl-2-(methylamino)pentanoyl]amino]-12-oxo-1,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6,13-tetraene-10-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9369 | 93.69% |
| Caco-2 | - | 0.8258 | 82.58% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4398 | 43.98% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8431 | 84.31% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6055 | 60.55% |
| P-glycoprotein inhibitior | + | 0.7234 | 72.34% |
| P-glycoprotein substrate | + | 0.7360 | 73.60% |
| CYP3A4 substrate | + | 0.6641 | 66.41% |
| CYP2C9 substrate | - | 0.7951 | 79.51% |
| CYP2D6 substrate | - | 0.8498 | 84.98% |
| CYP3A4 inhibition | - | 0.7116 | 71.16% |
| CYP2C9 inhibition | - | 0.7114 | 71.14% |
| CYP2C19 inhibition | - | 0.7168 | 71.68% |
| CYP2D6 inhibition | - | 0.8311 | 83.11% |
| CYP1A2 inhibition | - | 0.7934 | 79.34% |
| CYP2C8 inhibition | + | 0.7452 | 74.52% |
| CYP inhibitory promiscuity | - | 0.7916 | 79.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5044 | 50.44% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9514 | 95.14% |
| Skin irritation | - | 0.7884 | 78.84% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5724 | 57.24% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6388 | 63.88% |
| skin sensitisation | - | 0.8685 | 86.85% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5583 | 55.83% |
| Acute Oral Toxicity (c) | III | 0.5519 | 55.19% |
| Estrogen receptor binding | + | 0.6869 | 68.69% |
| Androgen receptor binding | + | 0.7678 | 76.78% |
| Thyroid receptor binding | + | 0.5400 | 54.00% |
| Glucocorticoid receptor binding | + | 0.6418 | 64.18% |
| Aromatase binding | - | 0.5463 | 54.63% |
| PPAR gamma | + | 0.7528 | 75.28% |
| Honey bee toxicity | - | 0.7741 | 77.41% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 | 99.45% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.50% | 96.09% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 96.63% | 87.16% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.18% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.33% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.18% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.75% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.35% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.20% | 99.23% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.69% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.03% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.84% | 83.82% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.56% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.28% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.25% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.44% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.29% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.00% | 97.14% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.70% | 93.04% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 81.34% | 89.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.30% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814660 |
| LOTUS | LTS0165086 |
| wikiData | Q104199523 |