Mollamide F
| Internal ID | f142b7c1-1e4e-41f8-a57b-b361813cffbb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2R,5S,11S,17S,20S,23S)-2-benzyl-20-[(2S)-butan-2-yl]-17-propan-2-yl-25-thia-3,9,15,18,21,26-hexazatetracyclo[21.2.1.05,9.011,15]hexacos-1(26)-ene-4,10,16,19,22-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H46N6O5S/c1-5-20(4)27-30(42)36-26(19(2)3)33(44)39-16-10-14-25(39)32(43)38-15-9-13-24(38)29(41)34-22(17-21-11-7-6-8-12-21)31-35-23(18-45-31)28(40)37-27/h6-8,11-12,19-20,22-27H,5,9-10,13-18H2,1-4H3,(H,34,41)(H,36,42)(H,37,40)/t20-,22+,23+,24-,25-,26-,27-/m0/s1 |
| InChI Key | PCJVGSSHAGXUGI-NIGUMGSVSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C33H46N6O5S |
| Molecular Weight | 638.80 g/mol |
| Exact Mass | 638.32503976 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEMBL2087233 |
| BDBM50485630 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8166 | 81.66% |
| Caco-2 | - | 0.8369 | 83.69% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4270 | 42.70% |
| OATP2B1 inhibitior | - | 0.7089 | 70.89% |
| OATP1B1 inhibitior | + | 0.8713 | 87.13% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9393 | 93.93% |
| P-glycoprotein inhibitior | + | 0.7779 | 77.79% |
| P-glycoprotein substrate | + | 0.7464 | 74.64% |
| CYP3A4 substrate | + | 0.6495 | 64.95% |
| CYP2C9 substrate | - | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.8056 | 80.56% |
| CYP3A4 inhibition | - | 0.7617 | 76.17% |
| CYP2C9 inhibition | - | 0.7285 | 72.85% |
| CYP2C19 inhibition | - | 0.6041 | 60.41% |
| CYP2D6 inhibition | - | 0.8477 | 84.77% |
| CYP1A2 inhibition | - | 0.8415 | 84.15% |
| CYP2C8 inhibition | - | 0.5598 | 55.98% |
| CYP inhibitory promiscuity | - | 0.9090 | 90.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6604 | 66.04% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9455 | 94.55% |
| Skin irritation | - | 0.7586 | 75.86% |
| Skin corrosion | - | 0.9042 | 90.42% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3785 | 37.85% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6057 | 60.57% |
| skin sensitisation | - | 0.8428 | 84.28% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7839 | 78.39% |
| Acute Oral Toxicity (c) | III | 0.6486 | 64.86% |
| Estrogen receptor binding | + | 0.7911 | 79.11% |
| Androgen receptor binding | + | 0.6789 | 67.89% |
| Thyroid receptor binding | + | 0.5441 | 54.41% |
| Glucocorticoid receptor binding | + | 0.6431 | 64.31% |
| Aromatase binding | + | 0.6064 | 60.64% |
| PPAR gamma | + | 0.7380 | 73.80% |
| Honey bee toxicity | - | 0.8353 | 83.53% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9667 | 96.67% |
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 | 99.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.68% | 97.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.48% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.46% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.11% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.19% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.18% | 90.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.61% | 92.97% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.74% | 82.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.43% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.67% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.47% | 99.18% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 88.28% | 90.65% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 86.76% | 91.76% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.29% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.46% | 93.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.45% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.41% | 86.33% |
| CHEMBL4071 | P08311 | Cathepsin G | 81.47% | 94.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.95% | 99.23% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 80.89% | 92.17% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 80.14% | 87.50% |
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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| PubChem | 70697324 |
| LOTUS | LTS0089182 |
| wikiData | Q105205797 |