Mortiamide C
| Internal ID | 06521840-df9e-4e24-8569-230877e1d27b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (3S,6R,9R,12R,15S,18R,21R)-3-benzyl-15-[(2S)-butan-2-yl]-6,12,21-tris[(2R)-butan-2-yl]-18-methyl-9-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)C(C)CC)CC2=CC=CC=C2)C(C)CC)C(C)C)C(C)CC |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)C)[C@H](C)CC)CC2=CC=CC=C2)[C@H](C)CC)C(C)C)[C@H](C)CC |
| InChI | InChI=1S/C41H67N7O7/c1-12-23(7)31-38(52)42-27(11)35(49)45-33(25(9)14-3)41(55)48-34(26(10)15-4)40(54)44-30(22(5)6)37(51)47-32(24(8)13-2)39(53)43-29(36(50)46-31)21-28-19-17-16-18-20-28/h16-20,22-27,29-34H,12-15,21H2,1-11H3,(H,42,52)(H,43,53)(H,44,54)(H,45,49)(H,46,50)(H,47,51)(H,48,55)/t23-,24-,25+,26-,27-,29+,30-,31-,32-,33+,34-/m1/s1 |
| InChI Key | APKNPYLTWRYLIE-UXQKBCBTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C41H67N7O7 |
| Molecular Weight | 770.00 g/mol |
| Exact Mass | 769.51019750 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 11 |
| CHEMBL4170553 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9734 | 97.34% |
| Caco-2 | - | 0.8369 | 83.69% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6134 | 61.34% |
| OATP2B1 inhibitior | + | 0.5680 | 56.80% |
| OATP1B1 inhibitior | + | 0.8655 | 86.55% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9318 | 93.18% |
| BSEP inhibitior | + | 0.9538 | 95.38% |
| P-glycoprotein inhibitior | + | 0.7795 | 77.95% |
| P-glycoprotein substrate | + | 0.6099 | 60.99% |
| CYP3A4 substrate | - | 0.5187 | 51.87% |
| CYP2C9 substrate | + | 0.5733 | 57.33% |
| CYP2D6 substrate | - | 0.8372 | 83.72% |
| CYP3A4 inhibition | - | 0.7529 | 75.29% |
| CYP2C9 inhibition | - | 0.9055 | 90.55% |
| CYP2C19 inhibition | - | 0.7403 | 74.03% |
| CYP2D6 inhibition | - | 0.9357 | 93.57% |
| CYP1A2 inhibition | - | 0.9210 | 92.10% |
| CYP2C8 inhibition | - | 0.7919 | 79.19% |
| CYP inhibitory promiscuity | - | 0.9575 | 95.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7220 | 72.20% |
| Carcinogenicity (trinary) | Non-required | 0.7086 | 70.86% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9204 | 92.04% |
| Skin irritation | - | 0.7895 | 78.95% |
| Skin corrosion | - | 0.9334 | 93.34% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7651 | 76.51% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.8799 | 87.99% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6866 | 68.66% |
| Acute Oral Toxicity (c) | III | 0.6409 | 64.09% |
| Estrogen receptor binding | + | 0.7619 | 76.19% |
| Androgen receptor binding | + | 0.5908 | 59.08% |
| Thyroid receptor binding | + | 0.5701 | 57.01% |
| Glucocorticoid receptor binding | + | 0.6866 | 68.66% |
| Aromatase binding | + | 0.6097 | 60.97% |
| PPAR gamma | + | 0.7264 | 72.64% |
| Honey bee toxicity | - | 0.8872 | 88.72% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7307 | 73.07% |
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 | 99.08% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.37% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.49% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.16% | 95.56% |
| CHEMBL1949 | P62937 | Cyclophilin A | 90.85% | 98.57% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.61% | 97.64% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.80% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.01% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.74% | 96.47% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.74% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.32% | 86.33% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.74% | 92.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.71% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589812 |
| LOTUS | LTS0039510 |
| wikiData | Q104916380 |