7-[(5-Amino-5-carboxypentanoyl)amino]-3-[[4-(2-aminopropanoylamino)-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]oxymethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
| Internal ID | 729b08d3-e711-41b2-aa4e-aad72603e112 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 7-[(5-amino-5-carboxypentanoyl)amino]-3-[[4-(2-aminopropanoylamino)-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]oxymethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H41N9O11S/c1-12(27)20(40)33-15(5-3-7-31-25(29)30)16(37)8-18(39)46-9-13-10-47-24-26(32-11-36,23(45)35(24)19(13)22(43)44)34-17(38)6-2-4-14(28)21(41)42/h11-12,14-16,24,37H,2-10,27-28H2,1H3,(H,32,36)(H,33,40)(H,34,38)(H,41,42)(H,43,44)(H4,29,30,31) |
| InChI Key | QIKMSWPGMFAWFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H41N9O11S |
| Molecular Weight | 687.70 g/mol |
| Exact Mass | 687.26462433 g/mol |
| Topological Polar Surface Area (TPSA) | 370.00 Ų |
| XlogP | -8.80 |
| Atomic LogP (AlogP) | -4.44 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 20 |
| 95041-98-8 |
| 7-[(5-amino-5-carboxypentanoyl)amino]-3-[[4-(2-aminopropanoylamino)-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]oxymethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| DTXSID80915148 |
| 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((5-amino-5-carboxy-1-oxopentyl)amino)-3-(((7-((aminoiminomethyl)amino)-4-((2-amino-1-oxopropyl)amino)-3-hydroxy-1-oxoheptyl)oxy)methyl)-7-(formylamino)-8-oxo-, (6R-(3(3R*,4S*(S*)),6alpha,7beta(R*)))- |
| 7-[(5-Amino-5-carboxy-1-hydroxypentylidene)amino]-3-[({4-[(2-amino-1-hydroxypropylidene)amino]-7-carbamimidamido-3-hydroxyheptanoyl}oxy)methyl]-7-[(hydroxymethylidene)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
![2D Structure of 7-[(5-Amino-5-carboxypentanoyl)amino]-3-[[4-(2-aminopropanoylamino)-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]oxymethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/chitinovorin-a-25b9761cf4e25bb6ceface31b45adc8e.jpg "2D Structure of 7-[(5-Amino-5-carboxypentanoyl)amino]-3-[[4-(2-aminopropanoylamino)-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]oxymethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5119 | 51.19% |
| Caco-2 | - | 0.8699 | 86.99% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7049 | 70.49% |
| OATP2B1 inhibitior | - | 0.7166 | 71.66% |
| OATP1B1 inhibitior | + | 0.8598 | 85.98% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6544 | 65.44% |
| P-glycoprotein inhibitior | + | 0.7266 | 72.66% |
| P-glycoprotein substrate | + | 0.7758 | 77.58% |
| CYP3A4 substrate | + | 0.7092 | 70.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8489 | 84.89% |
| CYP3A4 inhibition | - | 0.9372 | 93.72% |
| CYP2C9 inhibition | - | 0.7789 | 77.89% |
| CYP2C19 inhibition | - | 0.7418 | 74.18% |
| CYP2D6 inhibition | - | 0.8921 | 89.21% |
| CYP1A2 inhibition | - | 0.7239 | 72.39% |
| CYP2C8 inhibition | + | 0.6683 | 66.83% |
| CYP inhibitory promiscuity | - | 0.9539 | 95.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5141 | 51.41% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.9154 | 91.54% |
| Skin irritation | - | 0.7479 | 74.79% |
| Skin corrosion | - | 0.9133 | 91.33% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5638 | 56.38% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5442 | 54.42% |
| skin sensitisation | - | 0.8227 | 82.27% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.8447 | 84.47% |
| Acute Oral Toxicity (c) | III | 0.5248 | 52.48% |
| Estrogen receptor binding | + | 0.8229 | 82.29% |
| Androgen receptor binding | + | 0.6336 | 63.36% |
| Thyroid receptor binding | + | 0.5872 | 58.72% |
| Glucocorticoid receptor binding | + | 0.5962 | 59.62% |
| Aromatase binding | + | 0.6785 | 67.85% |
| PPAR gamma | + | 0.6660 | 66.60% |
| Honey bee toxicity | - | 0.7553 | 75.53% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.6466 | 64.66% |
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 | 99.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.43% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.81% | 91.11% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 98.44% | 95.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 97.09% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.74% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.55% | 94.45% |
| CHEMBL236 | P41143 | Delta opioid receptor | 95.87% | 99.35% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.44% | 98.03% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.01% | 98.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.94% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.20% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.18% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.07% | 93.56% |
| CHEMBL3891 | P07384 | Calpain 1 | 90.94% | 93.04% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.18% | 94.66% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.72% | 91.19% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.35% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 89.16% | 96.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.98% | 97.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.65% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.37% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.85% | 93.10% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.51% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.44% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.04% | 99.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.85% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.58% | 95.58% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.55% | 92.32% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.44% | 89.50% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 81.99% | 96.67% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.61% | 95.00% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 81.08% | 81.58% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.10% | 95.89% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.05% | 92.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 125258 |
| LOTUS | LTS0186236 |
| wikiData | Q82886056 |