2-amino-5-[[1-[[1-[[5-(diaminomethylideneamino)-1-[[1-[[5-[formyl(hydroxy)amino]-1-[[9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis(1-hydroxyethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinolin-5-yl]amino]-5-oxopentanoic acid
| Internal ID | 92435ccf-a5ee-4d5a-9814-abd2e875a86b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-amino-5-[[1-[[1-[[5-(diaminomethylideneamino)-1-[[1-[[5-[formyl(hydroxy)amino]-1-[[9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis(1-hydroxyethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinolin-5-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | CC(C1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN(C=O)O)NC(=O)C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C2CCNC3N2C4=CC(=C(C=C4C=C3NC(=O)CCC(C(=O)O)N)O)O)C(C)O)O |
| SMILES (Isomeric) | CC(C1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN(C=O)O)NC(=O)C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C2CCNC3N2C4=CC(=C(C=C4C=C3NC(=O)CCC(C(=O)O)N)O)O)C(C)O)O |
| InChI | InChI=1S/C56H88N18O22/c1-27(79)43-53(91)61-15-4-3-8-31(46(84)65-34(11-7-19-73(96)26-78)49(87)70-44(28(2)80)54(92)71-43)64-47(85)33(10-6-18-72(95)25-77)67-50(88)36(23-75)68-48(86)32(9-5-16-62-56(58)59)66-51(89)37(24-76)69-52(90)38-14-17-60-45-35(63-42(83)13-12-30(57)55(93)94)20-29-21-40(81)41(82)22-39(29)74(38)45/h20-22,25-28,30-34,36-38,43-45,60,75-76,79-82,95-96H,3-19,23-24,57H2,1-2H3,(H,61,91)(H,63,83)(H,64,85)(H,65,84)(H,66,89)(H,67,88)(H,68,86)(H,69,90)(H,70,87)(H,71,92)(H,93,94)(H4,58,59,62) |
| InChI Key | QIRRYPHVUMPBDX-UHFFFAOYSA-N |
| Popularity | 183 references in papers |
| Molecular Formula | C56H88N18O22 |
| Molecular Weight | 1365.40 g/mol |
| Exact Mass | 1364.63205651 g/mol |
| Topological Polar Surface Area (TPSA) | 636.00 Ų |
| XlogP | -9.70 |
| Atomic LogP (AlogP) | -9.51 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 23 |
| Rotatable Bonds | 33 |
| There are no found synonyms. |
![2D Structure of 2-amino-5-[[1-[[1-[[5-(diaminomethylideneamino)-1-[[1-[[5-[formyl(hydroxy)amino]-1-[[9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis(1-hydroxyethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinolin-5-yl]amino]-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/77caddc0-8618-11ee-a745-7713a4076429.jpg "2D Structure of 2-amino-5-[[1-[[1-[[5-(diaminomethylideneamino)-1-[[1-[[5-[formyl(hydroxy)amino]-1-[[9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis(1-hydroxyethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinolin-5-yl]amino]-5-oxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7496 | 74.96% |
| Caco-2 | - | 0.8618 | 86.18% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5870 | 58.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8262 | 82.62% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9369 | 93.69% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8634 | 86.34% |
| CYP3A4 substrate | + | 0.7474 | 74.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8216 | 82.16% |
| CYP3A4 inhibition | - | 0.6462 | 64.62% |
| CYP2C9 inhibition | - | 0.7827 | 78.27% |
| CYP2C19 inhibition | - | 0.7535 | 75.35% |
| CYP2D6 inhibition | - | 0.8647 | 86.47% |
| CYP1A2 inhibition | - | 0.7319 | 73.19% |
| CYP2C8 inhibition | + | 0.7749 | 77.49% |
| CYP inhibitory promiscuity | - | 0.9246 | 92.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5174 | 51.74% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.7541 | 75.41% |
| Skin corrosion | - | 0.9167 | 91.67% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6892 | 68.92% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5738 | 57.38% |
| skin sensitisation | - | 0.8261 | 82.61% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.5814 | 58.14% |
| Acute Oral Toxicity (c) | III | 0.5808 | 58.08% |
| Estrogen receptor binding | + | 0.5364 | 53.64% |
| Androgen receptor binding | + | 0.7307 | 73.07% |
| Thyroid receptor binding | + | 0.7553 | 75.53% |
| Glucocorticoid receptor binding | + | 0.7932 | 79.32% |
| Aromatase binding | + | 0.7704 | 77.04% |
| PPAR gamma | + | 0.7697 | 76.97% |
| Honey bee toxicity | - | 0.6879 | 68.79% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7041 | 70.41% |
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 |
|---|---|---|---|---|
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 99.74% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.34% | 96.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 99.22% | 99.35% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.71% | 91.11% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 98.49% | 98.05% |
| CHEMBL204 | P00734 | Thrombin | 98.37% | 96.01% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.10% | 89.63% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.10% | 94.45% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 96.78% | 95.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.28% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.95% | 95.93% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 95.91% | 88.42% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.75% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.88% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.75% | 93.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.73% | 97.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.46% | 98.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.91% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.39% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.32% | 91.19% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.80% | 90.08% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.18% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.15% | 89.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.81% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.70% | 92.88% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.63% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.91% | 95.89% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 89.83% | 96.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.64% | 90.20% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.18% | 91.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.12% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.03% | 95.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.66% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.44% | 90.17% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.12% | 83.10% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 86.92% | 82.86% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.81% | 97.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.83% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.79% | 93.03% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 85.57% | 94.55% |
| CHEMBL5028 | O14672 | ADAM10 | 85.51% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.43% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.43% | 100.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 85.26% | 80.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.90% | 93.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.59% | 98.10% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.57% | 88.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.76% | 94.66% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.27% | 96.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.20% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.13% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.03% | 97.14% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 81.88% | 98.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.73% | 96.47% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 81.10% | 83.14% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 80.97% | 95.20% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.87% | 92.12% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.38% | 97.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.32% | 97.33% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 57012495 |
| LOTUS | LTS0214742 |
| wikiData | Q105221738 |