Almiramide B
| Internal ID | 3425ef26-bf9c-49dc-a4bd-edfc5be254aa |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyloct-7-ynamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H64N6O6/c1-14-15-16-18-21-28(8)37(49)46(13)34(27(6)7)40(52)45(12)33(26(4)5)36(48)42-32(25(2)3)39(51)43(10)29(9)38(50)44(11)31(35(41)47)24-30-22-19-17-20-23-30/h1,17,19-20,22-23,25-29,31-34H,15-16,18,21,24H2,2-13H3,(H2,41,47)(H,42,48)/t28-,29+,31+,32+,33+,34+/m1/s1 |
| InChI Key | VQNWOYVWHDVFJY-CWXFOQKSSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C40H64N6O6 |
| Molecular Weight | 725.00 g/mol |
| Exact Mass | 724.48873378 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 20 |
| CHEMBL1097666 |
| DTXSID501047795 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9099 | 90.99% |
| Caco-2 | - | 0.8415 | 84.15% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4788 | 47.88% |
| OATP2B1 inhibitior | + | 0.7172 | 71.72% |
| OATP1B1 inhibitior | + | 0.8849 | 88.49% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9072 | 90.72% |
| BSEP inhibitior | + | 0.7725 | 77.25% |
| P-glycoprotein inhibitior | + | 0.7566 | 75.66% |
| P-glycoprotein substrate | + | 0.7972 | 79.72% |
| CYP3A4 substrate | + | 0.6609 | 66.09% |
| CYP2C9 substrate | - | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8343 | 83.43% |
| CYP3A4 inhibition | + | 0.6414 | 64.14% |
| CYP2C9 inhibition | - | 0.8405 | 84.05% |
| CYP2C19 inhibition | - | 0.7359 | 73.59% |
| CYP2D6 inhibition | - | 0.9062 | 90.62% |
| CYP1A2 inhibition | - | 0.8970 | 89.70% |
| CYP2C8 inhibition | - | 0.5891 | 58.91% |
| CYP inhibitory promiscuity | - | 0.9413 | 94.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7623 | 76.23% |
| Carcinogenicity (trinary) | Non-required | 0.6918 | 69.18% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9159 | 91.59% |
| Skin irritation | - | 0.7903 | 79.03% |
| Skin corrosion | - | 0.8884 | 88.84% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6701 | 67.01% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5416 | 54.16% |
| skin sensitisation | - | 0.8919 | 89.19% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.8337 | 83.37% |
| Nephrotoxicity | - | 0.6778 | 67.78% |
| Acute Oral Toxicity (c) | III | 0.7085 | 70.85% |
| Estrogen receptor binding | + | 0.7978 | 79.78% |
| Androgen receptor binding | + | 0.6885 | 68.85% |
| Thyroid receptor binding | + | 0.5833 | 58.33% |
| Glucocorticoid receptor binding | + | 0.7047 | 70.47% |
| Aromatase binding | + | 0.6508 | 65.08% |
| PPAR gamma | + | 0.7470 | 74.70% |
| Honey bee toxicity | - | 0.8384 | 83.84% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9121 | 91.21% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.57% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.55% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.24% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.68% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.27% | 99.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.31% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.54% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 89.24% | 87.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.24% | 93.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.65% | 93.67% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.60% | 100.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.94% | 96.37% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.71% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.08% | 93.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.90% | 90.20% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.48% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 84.25% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.93% | 96.47% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 83.81% | 95.48% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 82.28% | 98.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.17% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.12% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.12% | 100.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.25% | 93.81% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.24% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46237303 |
| LOTUS | LTS0125594 |
| wikiData | Q77374341 |