Enduspeptide D
| Internal ID | 7a638c1d-a596-4cdf-a5cc-d96d86d7d6af |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,22-dibenzyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H76N8O10/c1-10-43(62)57-45-34(8)71-53(70)42(30-36-21-15-12-16-22-36)59(9)50(67)39(28-32(4)5)56-48(65)40-23-17-25-60(40)51(68)41-24-18-26-61(41)52(69)44(33(6)7)58-47(64)37(27-31(2)3)54-46(63)38(55-49(45)66)29-35-19-13-11-14-20-35/h11-16,19-22,31-34,37-42,44-45H,10,17-18,23-30H2,1-9H3,(H,54,63)(H,55,66)(H,56,65)(H,57,62)(H,58,64)/t34-,37-,38-,39-,40-,41-,42-,44-,45-/m0/s1 |
| InChI Key | FXVOBNIIOPUMMN-ZSNSHJLYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C53H76N8O10 |
| Molecular Weight | 985.20 g/mol |
| Exact Mass | 984.56844065 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6951 | 69.51% |
| Caco-2 | - | 0.8615 | 86.15% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5322 | 53.22% |
| OATP2B1 inhibitior | - | 0.5688 | 56.88% |
| OATP1B1 inhibitior | + | 0.8450 | 84.50% |
| OATP1B3 inhibitior | + | 0.9086 | 90.86% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9475 | 94.75% |
| P-glycoprotein inhibitior | + | 0.7660 | 76.60% |
| P-glycoprotein substrate | + | 0.8760 | 87.60% |
| CYP3A4 substrate | + | 0.6913 | 69.13% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8219 | 82.19% |
| CYP3A4 inhibition | - | 0.5376 | 53.76% |
| CYP2C9 inhibition | - | 0.8153 | 81.53% |
| CYP2C19 inhibition | - | 0.8035 | 80.35% |
| CYP2D6 inhibition | - | 0.8743 | 87.43% |
| CYP1A2 inhibition | - | 0.9507 | 95.07% |
| CYP2C8 inhibition | + | 0.5902 | 59.02% |
| CYP inhibitory promiscuity | - | 0.9410 | 94.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6100 | 61.00% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9072 | 90.72% |
| Skin irritation | - | 0.8025 | 80.25% |
| Skin corrosion | - | 0.9311 | 93.11% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7534 | 75.34% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7677 | 76.77% |
| skin sensitisation | - | 0.9059 | 90.59% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8028 | 80.28% |
| Acute Oral Toxicity (c) | III | 0.6565 | 65.65% |
| Estrogen receptor binding | + | 0.8230 | 82.30% |
| Androgen receptor binding | + | 0.7241 | 72.41% |
| Thyroid receptor binding | + | 0.6019 | 60.19% |
| Glucocorticoid receptor binding | + | 0.7066 | 70.66% |
| Aromatase binding | + | 0.5765 | 57.65% |
| PPAR gamma | + | 0.8139 | 81.39% |
| Honey bee toxicity | - | 0.8028 | 80.28% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9771 | 97.71% |
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 | 99.87% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.52% | 85.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.08% | 97.64% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.57% | 96.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.46% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.60% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.92% | 93.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.72% | 82.38% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.70% | 93.67% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.44% | 95.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.10% | 92.97% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.75% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.75% | 90.17% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.18% | 90.93% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.88% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.44% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.15% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.60% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.58% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.26% | 97.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.14% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.69% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.01% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.49% | 97.05% |
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 | 139590180 |
| LOTUS | LTS0058394 |
| wikiData | Q105004329 |