CID 6857739
| Internal ID | 88eda1c6-0b65-4fa0-98ee-e713d247184b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | |
| SMILES (Canonical) | CCSC1C2C(=O)N(C3(CC3C)C(=O)OCC(C(=O)NC(C(=O)N(C(CS1)C(=O)N(C4(CC4C)C(=O)OCC(C(=O)NC(C(=O)N2C)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)C)NC(=O)C7=NC8=CC=CC=C8C=C7O)C |
| SMILES (Isomeric) | CCSC1C2C(=O)N(C3(CC3C)C(=O)OCC(C(=O)NC(C(=O)N(C(CS1)C(=O)N(C4(CC4C)C(=O)OCC(C(=O)NC(C(=O)N2C)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)C)NC(=O)C7=NC8=CC=CC=C8C=C7O)C |
| InChI | InChI=1S/C54H64N10O14S2/c1-10-79-50-41-49(74)64(9)54(22-27(54)3)52(76)78-24-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)36(25-80-50)48(73)63(8)53(21-26(53)2)51(75)77-23-35(43(68)56-29(5)47(72)62(41)7)60-45(70)40-38(66)20-31-16-12-14-18-33(31)58-40/h11-20,26-29,34-36,41,50,65-66H,10,21-25H2,1-9H3,(H,55,67)(H,56,68)(H,59,69)(H,60,70) |
| InChI Key | PVGUHCMGVWCBAB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C54H64N10O14S2 |
| Molecular Weight | 1141.30 g/mol |
| Exact Mass | 1140.40448910 g/mol |
| Topological Polar Surface Area (TPSA) | 367.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 1.15 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| CHEBI:132470 |
| RefChem:932431 |
| SCHEMBL12016457 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4660 | 46.60% |
| Caco-2 | - | 0.8608 | 86.08% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4368 | 43.68% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8265 | 82.65% |
| OATP1B3 inhibitior | + | 0.9290 | 92.90% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9232 | 92.32% |
| P-glycoprotein inhibitior | + | 0.7483 | 74.83% |
| P-glycoprotein substrate | + | 0.7836 | 78.36% |
| CYP3A4 substrate | + | 0.7106 | 71.06% |
| CYP2C9 substrate | + | 0.7642 | 76.42% |
| CYP2D6 substrate | - | 0.8698 | 86.98% |
| CYP3A4 inhibition | + | 0.5810 | 58.10% |
| CYP2C9 inhibition | - | 0.6101 | 61.01% |
| CYP2C19 inhibition | - | 0.6053 | 60.53% |
| CYP2D6 inhibition | - | 0.8109 | 81.09% |
| CYP1A2 inhibition | - | 0.6711 | 67.11% |
| CYP2C8 inhibition | + | 0.7822 | 78.22% |
| CYP inhibitory promiscuity | - | 0.6691 | 66.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6119 | 61.19% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.8989 | 89.89% |
| Skin irritation | - | 0.7730 | 77.30% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7202 | 72.02% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5602 | 56.02% |
| skin sensitisation | - | 0.8482 | 84.82% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7057 | 70.57% |
| Acute Oral Toxicity (c) | III | 0.5828 | 58.28% |
| Estrogen receptor binding | + | 0.7440 | 74.40% |
| Androgen receptor binding | + | 0.7666 | 76.66% |
| Thyroid receptor binding | + | 0.6613 | 66.13% |
| Glucocorticoid receptor binding | + | 0.7131 | 71.31% |
| Aromatase binding | + | 0.6921 | 69.21% |
| PPAR gamma | + | 0.8139 | 81.39% |
| Honey bee toxicity | - | 0.7850 | 78.50% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9590 | 95.90% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.05% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.05% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.26% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.32% | 99.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.41% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.76% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.38% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.49% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.43% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.48% | 94.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.35% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.18% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.54% | 90.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.93% | 96.67% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.27% | 85.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.99% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.91% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.46% | 93.40% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.06% | 100.00% |
| CHEMBL4531 | P17931 | Galectin-3 | 80.00% | 96.90% |
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 | 6857739 |
| LOTUS | LTS0152269 |
| wikiData | Q77569535 |