Mortiamide D
| Internal ID | 6e1793c9-8083-436d-90e6-3c23a86a8933 |
| 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)-3,15-dibenzyl-6,9-bis[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-21-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H65N7O7/c1-10-27(7)36-43(57)48-34(24-31-20-16-13-17-21-31)41(55)49-35(26(5)6)42(56)47-32(22-25(3)4)40(54)46-33(23-30-18-14-12-15-19-30)39(53)45-29(9)38(52)50-37(28(8)11-2)44(58)51-36/h12-21,25-29,32-37H,10-11,22-24H2,1-9H3,(H,45,53)(H,46,54)(H,47,56)(H,48,57)(H,49,55)(H,50,52)(H,51,58)/t27-,28-,29-,32-,33+,34+,35-,36-,37-/m1/s1 |
| InChI Key | BIFRDWYFLXYEGO-CJJSJBDISA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C44H65N7O7 |
| Molecular Weight | 804.00 g/mol |
| Exact Mass | 803.49454744 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 11 |
| CHEMBL4163274 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9716 | 97.16% |
| Caco-2 | - | 0.8479 | 84.79% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6323 | 63.23% |
| OATP2B1 inhibitior | + | 0.5718 | 57.18% |
| OATP1B1 inhibitior | + | 0.8600 | 86.00% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8967 | 89.67% |
| BSEP inhibitior | + | 0.9694 | 96.94% |
| P-glycoprotein inhibitior | + | 0.7983 | 79.83% |
| P-glycoprotein substrate | + | 0.7349 | 73.49% |
| CYP3A4 substrate | + | 0.5252 | 52.52% |
| CYP2C9 substrate | + | 0.5733 | 57.33% |
| CYP2D6 substrate | - | 0.8372 | 83.72% |
| CYP3A4 inhibition | - | 0.5599 | 55.99% |
| CYP2C9 inhibition | - | 0.8220 | 82.20% |
| CYP2C19 inhibition | - | 0.5916 | 59.16% |
| CYP2D6 inhibition | - | 0.9197 | 91.97% |
| CYP1A2 inhibition | - | 0.9068 | 90.68% |
| CYP2C8 inhibition | - | 0.6998 | 69.98% |
| CYP inhibitory promiscuity | - | 0.8504 | 85.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7120 | 71.20% |
| Carcinogenicity (trinary) | Non-required | 0.6720 | 67.20% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9201 | 92.01% |
| Skin irritation | - | 0.8136 | 81.36% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7756 | 77.56% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.8996 | 89.96% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6858 | 68.58% |
| Acute Oral Toxicity (c) | III | 0.6483 | 64.83% |
| Estrogen receptor binding | + | 0.7822 | 78.22% |
| Androgen receptor binding | + | 0.6801 | 68.01% |
| Thyroid receptor binding | + | 0.5727 | 57.27% |
| Glucocorticoid receptor binding | + | 0.7052 | 70.52% |
| Aromatase binding | + | 0.5931 | 59.31% |
| PPAR gamma | + | 0.7644 | 76.44% |
| Honey bee toxicity | - | 0.8447 | 84.47% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9111 | 91.11% |
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 | 99.43% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.56% | 90.17% |
| CHEMBL1949 | P62937 | Cyclophilin A | 92.67% | 98.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.44% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.39% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.65% | 94.75% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.06% | 97.64% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.90% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.52% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.41% | 91.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.18% | 90.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.28% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.97% | 94.73% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.50% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589813 |
| LOTUS | LTS0252234 |
| wikiData | Q104936438 |