Hirsutellide A
| Internal ID | cd7685d5-8a37-48c0-aea1-db126a6ed0ce |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (6S,9R,15S,18R)-9,18-dibenzyl-6,15-bis[(2R)-butan-2-yl]-4,13-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H48N4O8/c1-7-23(3)31-35(45)39(5)21-29(41)48-28(20-26-17-13-10-14-18-26)34(44)38-32(24(4)8-2)36(46)40(6)22-30(42)47-27(33(43)37-31)19-25-15-11-9-12-16-25/h9-18,23-24,27-28,31-32H,7-8,19-22H2,1-6H3,(H,37,43)(H,38,44)/t23-,24-,27-,28-,31+,32+/m1/s1 |
| InChI Key | PMRINUPHTRWJOC-BZPSDGNJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C36H48N4O8 |
| Molecular Weight | 664.80 g/mol |
| Exact Mass | 664.34721450 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| CHEBI:66016 |
| (6S,9R,15S,18R)-9,18-dibenzyl-6,15-di[(2R)-butan-2-yl]-4,13-dimethyl-1,10-dioxa-4,7,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone |
| CHEMBL506512 |
| Q27134518 |
| (6S,9R,15S,18R)-9,18-dibenzyl-4,13-dimethyl-6,15-bis[(1R)-1-methylpropyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone |
| 1,10-Dioxa-4,7,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone, 4,13-dimethyl-6,15-bis[(1R)-1-methylpropyl]-9,18-bis(phenylmethyl)-, (6S,9R,15S,18R)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5329 | 53.29% |
| Caco-2 | - | 0.8066 | 80.66% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5219 | 52.19% |
| OATP2B1 inhibitior | + | 0.7116 | 71.16% |
| OATP1B1 inhibitior | + | 0.8684 | 86.84% |
| OATP1B3 inhibitior | + | 0.9178 | 91.78% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9815 | 98.15% |
| P-glycoprotein inhibitior | + | 0.8352 | 83.52% |
| P-glycoprotein substrate | - | 0.5400 | 54.00% |
| CYP3A4 substrate | + | 0.5070 | 50.70% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8462 | 84.62% |
| CYP3A4 inhibition | - | 0.6573 | 65.73% |
| CYP2C9 inhibition | - | 0.7721 | 77.21% |
| CYP2C19 inhibition | - | 0.6102 | 61.02% |
| CYP2D6 inhibition | - | 0.9126 | 91.26% |
| CYP1A2 inhibition | - | 0.9297 | 92.97% |
| CYP2C8 inhibition | - | 0.8317 | 83.17% |
| CYP inhibitory promiscuity | - | 0.8846 | 88.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5695 | 56.95% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9336 | 93.36% |
| Skin irritation | - | 0.7931 | 79.31% |
| Skin corrosion | - | 0.9469 | 94.69% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8029 | 80.29% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9051 | 90.51% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.4859 | 48.59% |
| Acute Oral Toxicity (c) | III | 0.6528 | 65.28% |
| Estrogen receptor binding | + | 0.7740 | 77.40% |
| Androgen receptor binding | + | 0.6952 | 69.52% |
| Thyroid receptor binding | + | 0.5906 | 59.06% |
| Glucocorticoid receptor binding | + | 0.7783 | 77.83% |
| Aromatase binding | + | 0.5406 | 54.06% |
| PPAR gamma | + | 0.7810 | 78.10% |
| Honey bee toxicity | - | 0.9182 | 91.82% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8002 | 80.02% |
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 | 99.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.15% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.11% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.52% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.36% | 97.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.30% | 97.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.85% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.05% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.41% | 97.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.07% | 92.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.92% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.82% | 94.73% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.72% | 95.48% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 637040 |
| LOTUS | LTS0146075 |
| wikiData | Q27134518 |