Micromide
| Internal ID | 82af5560-58e0-4083-9e22-b35b29fe95c6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (3R)-3-methoxy-N-[(2S)-1-[methyl-[(2R)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S,3S)-3-methyl-1-[methyl-[(2S)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide |
| SMILES (Canonical) | CCCC(CC(=O)NC(CC1=CC=CC=C1)C(=O)N(C)C(C(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(C(C)CC)C(=O)N(C)C(CC2=CC=CC=C2)C(=O)N(C)CC3=NC=CS3)OC |
| SMILES (Isomeric) | CCC[C@H](CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC2=CC=CC=C2)C(=O)N(C)CC3=NC=CS3)OC |
| InChI | InChI=1S/C49H73N7O7S/c1-13-21-37(63-12)30-40(57)51-38(28-35-22-17-15-18-23-35)46(59)55(10)43(33(5)6)45(58)52-42(32(3)4)48(61)56(11)44(34(7)14-2)49(62)54(9)39(29-36-24-19-16-20-25-36)47(60)53(8)31-41-50-26-27-64-41/h15-20,22-27,32-34,37-39,42-44H,13-14,21,28-31H2,1-12H3,(H,51,57)(H,52,58)/t34-,37+,38-,39-,42-,43+,44-/m0/s1 |
| InChI Key | ZPBVMFSLPZDOHZ-GNUBDBAHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C49H73N7O7S |
| Molecular Weight | 904.20 g/mol |
| Exact Mass | 903.52921887 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 5.60 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 25 |
| CHEMBL445860 |
| SCHEMBL1233352 |
| DTXSID901334287 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9207 | 92.07% |
| Caco-2 | - | 0.8618 | 86.18% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5240 | 52.40% |
| OATP2B1 inhibitior | - | 0.5689 | 56.89% |
| OATP1B1 inhibitior | + | 0.8387 | 83.87% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9402 | 94.02% |
| P-glycoprotein inhibitior | + | 0.7608 | 76.08% |
| P-glycoprotein substrate | + | 0.7902 | 79.02% |
| CYP3A4 substrate | + | 0.7078 | 70.78% |
| CYP2C9 substrate | - | 0.5830 | 58.30% |
| CYP2D6 substrate | - | 0.8536 | 85.36% |
| CYP3A4 inhibition | + | 0.8005 | 80.05% |
| CYP2C9 inhibition | - | 0.5491 | 54.91% |
| CYP2C19 inhibition | + | 0.6326 | 63.26% |
| CYP2D6 inhibition | - | 0.8247 | 82.47% |
| CYP1A2 inhibition | - | 0.8411 | 84.11% |
| CYP2C8 inhibition | + | 0.6698 | 66.98% |
| CYP inhibitory promiscuity | - | 0.5335 | 53.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6162 | 61.62% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9066 | 90.66% |
| Skin irritation | - | 0.7986 | 79.86% |
| Skin corrosion | - | 0.9250 | 92.50% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7366 | 73.66% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | - | 0.8779 | 87.79% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5519 | 55.19% |
| Acute Oral Toxicity (c) | III | 0.6971 | 69.71% |
| Estrogen receptor binding | + | 0.8145 | 81.45% |
| Androgen receptor binding | + | 0.7059 | 70.59% |
| Thyroid receptor binding | + | 0.6174 | 61.74% |
| Glucocorticoid receptor binding | + | 0.7311 | 73.11% |
| Aromatase binding | + | 0.5710 | 57.10% |
| PPAR gamma | + | 0.7925 | 79.25% |
| Honey bee toxicity | - | 0.7241 | 72.41% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9425 | 94.25% |
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 | 99.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.60% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.99% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.58% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.47% | 90.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 91.35% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.51% | 94.73% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.35% | 98.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.09% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.08% | 96.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 88.05% | 93.04% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.57% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.81% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.51% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.91% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.32% | 98.75% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 83.28% | 95.48% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.00% | 96.90% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.93% | 93.67% |
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 | 21602045 |
| LOTUS | LTS0175900 |
| wikiData | Q104203191 |