Ogipeptin B
| Internal ID | ea2259d8-03cf-4731-babc-447c7bc77964 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (Z)-N-[(3S,6S,9S,12S,15S,21S,22R)-15-(2-aminoethyl)-6-[(1R)-2-amino-1-hydroxyethyl]-3-[(1S)-2-amino-1-hydroxyethyl]-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]dodec-5-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H80N14O11/c1-5-7-8-9-10-11-12-13-14-17-33(62)56-36-32(61)24-51-41(67)34(30(59)22-46)58-43(69)35(31(60)23-47)57-39(65)27(16-15-20-50-44(48)49)53-40(66)29(21-25(3)4)55-38(64)28(18-19-45)54-37(63)26(6-2)52-42(36)68/h6,11-12,25,27-32,34-36,59-61H,5,7-10,13-24,45-47H2,1-4H3,(H,51,67)(H,52,68)(H,53,66)(H,54,63)(H,55,64)(H,56,62)(H,57,65)(H,58,69)(H4,48,49,50)/b12-11-,26-6?/t27-,28-,29-,30-,31+,32+,34-,35-,36-/m0/s1 |
| InChI Key | OTQQLALSUYCSEA-ZFEQKBKMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H80N14O11 |
| Molecular Weight | 981.20 g/mol |
| Exact Mass | 980.61309942 g/mol |
| Topological Polar Surface Area (TPSA) | 436.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -4.81 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8098 | 80.98% |
| Caco-2 | - | 0.8636 | 86.36% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6811 | 68.11% |
| OATP2B1 inhibitior | - | 0.7197 | 71.97% |
| OATP1B1 inhibitior | + | 0.7953 | 79.53% |
| OATP1B3 inhibitior | + | 0.9248 | 92.48% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9315 | 93.15% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8588 | 85.88% |
| CYP3A4 substrate | + | 0.7088 | 70.88% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8365 | 83.65% |
| CYP3A4 inhibition | - | 0.8852 | 88.52% |
| CYP2C9 inhibition | - | 0.8369 | 83.69% |
| CYP2C19 inhibition | - | 0.8136 | 81.36% |
| CYP2D6 inhibition | - | 0.8978 | 89.78% |
| CYP1A2 inhibition | - | 0.8568 | 85.68% |
| CYP2C8 inhibition | + | 0.7063 | 70.63% |
| CYP inhibitory promiscuity | - | 0.9873 | 98.73% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5712 | 57.12% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.8994 | 89.94% |
| Skin irritation | - | 0.7514 | 75.14% |
| Skin corrosion | - | 0.9127 | 91.27% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6453 | 64.53% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6825 | 68.25% |
| skin sensitisation | - | 0.8275 | 82.75% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7815 | 78.15% |
| Acute Oral Toxicity (c) | III | 0.6349 | 63.49% |
| Estrogen receptor binding | + | 0.7839 | 78.39% |
| Androgen receptor binding | + | 0.6171 | 61.71% |
| Thyroid receptor binding | - | 0.5286 | 52.86% |
| Glucocorticoid receptor binding | - | 0.4748 | 47.48% |
| Aromatase binding | + | 0.6636 | 66.36% |
| PPAR gamma | + | 0.7333 | 73.33% |
| Honey bee toxicity | - | 0.7689 | 76.89% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6424 | 64.24% |
| Fish aquatic toxicity | + | 0.6551 | 65.51% |
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 | 99.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.39% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 99.19% | 98.03% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.77% | 83.82% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.65% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.28% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.96% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.84% | 90.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 96.57% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.14% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.73% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.53% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 93.84% | 95.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.20% | 96.61% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.97% | 97.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.71% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.32% | 97.79% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 92.28% | 96.11% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 91.69% | 91.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.48% | 97.25% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 91.26% | 92.32% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.71% | 95.58% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.32% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.19% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.65% | 90.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.26% | 94.66% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 88.95% | 91.38% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 88.62% | 95.20% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.13% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.93% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.44% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.71% | 85.14% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.46% | 92.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.38% | 95.50% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 86.31% | 96.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.44% | 91.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.03% | 94.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.56% | 98.59% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.06% | 82.69% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 82.86% | 96.06% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.70% | 98.75% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.42% | 93.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.50% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.36% | 94.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.99% | 95.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.97% | 100.00% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 80.23% | 95.93% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.05% | 97.64% |
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 | 139589391 |
| LOTUS | LTS0001297 |
| wikiData | Q105199760 |