Unk-Thr(1)-D-Val-hPhe-D-aThr-D-Gln-D-Ala-(1)
| Internal ID | ae3e10f1-03e9-487d-862e-2c059e8aec60 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[(3R,6R,9R,12S,15R,18S,19R)-6-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12-(2-phenylethyl)-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide |
| SMILES (Canonical) | CC1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C)CCC(=O)N)C(C)O)CCC2=CC=CC=C2)C(C)C)NC(=O)CC(CCCCCCCCCCCCN=C(N)N)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O1)C)CCC(=O)N)[C@@H](C)O)CCC2=CC=CC=C2)C(C)C)NC(=O)CC(CCCCCCCCCCCCN=C(N)N)O |
| InChI | InChI=1S/C47H78N10O11/c1-28(2)38-43(64)53-34(23-22-32-19-15-14-16-20-32)42(63)57-39(30(4)58)44(65)54-35(24-25-36(48)60)41(62)52-29(3)46(67)68-31(5)40(45(66)56-38)55-37(61)27-33(59)21-17-12-10-8-6-7-9-11-13-18-26-51-47(49)50/h14-16,19-20,28-31,33-35,38-40,58-59H,6-13,17-18,21-27H2,1-5H3,(H2,48,60)(H,52,62)(H,53,64)(H,54,65)(H,55,61)(H,56,66)(H,57,63)(H4,49,50,51)/t29-,30-,31-,33?,34+,35-,38-,39-,40+/m1/s1 |
| InChI Key | LNWPOYXBRLLPDK-VFQQSGSDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H78N10O11 |
| Molecular Weight | 959.20 g/mol |
| Exact Mass | 958.58515334 g/mol |
| Topological Polar Surface Area (TPSA) | 349.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 0.11 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 24 |
| CHEBI:220026 |
| N-[(3R,6R,9R,12S,15R,18S,19R)-6-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12-(2-phenylethyl)-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6226 | 62.26% |
| Caco-2 | - | 0.8635 | 86.35% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6820 | 68.20% |
| OATP2B1 inhibitior | - | 0.7174 | 71.74% |
| OATP1B1 inhibitior | + | 0.8123 | 81.23% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9710 | 97.10% |
| P-glycoprotein inhibitior | + | 0.7397 | 73.97% |
| P-glycoprotein substrate | + | 0.8669 | 86.69% |
| CYP3A4 substrate | + | 0.6945 | 69.45% |
| CYP2C9 substrate | - | 0.6211 | 62.11% |
| CYP2D6 substrate | - | 0.8220 | 82.20% |
| CYP3A4 inhibition | - | 0.8962 | 89.62% |
| CYP2C9 inhibition | - | 0.9284 | 92.84% |
| CYP2C19 inhibition | - | 0.9051 | 90.51% |
| CYP2D6 inhibition | - | 0.9274 | 92.74% |
| CYP1A2 inhibition | - | 0.9081 | 90.81% |
| CYP2C8 inhibition | + | 0.6570 | 65.70% |
| CYP inhibitory promiscuity | - | 0.9928 | 99.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6340 | 63.40% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9017 | 90.17% |
| Skin irritation | - | 0.7764 | 77.64% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3699 | 36.99% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8401 | 84.01% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6873 | 68.73% |
| Acute Oral Toxicity (c) | III | 0.6035 | 60.35% |
| Estrogen receptor binding | + | 0.8034 | 80.34% |
| Androgen receptor binding | + | 0.6973 | 69.73% |
| Thyroid receptor binding | + | 0.5229 | 52.29% |
| Glucocorticoid receptor binding | + | 0.5752 | 57.52% |
| Aromatase binding | + | 0.6634 | 66.34% |
| PPAR gamma | + | 0.7583 | 75.83% |
| Honey bee toxicity | - | 0.7495 | 74.95% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.5115 | 51.15% |
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 | 98.91% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.48% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.88% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.27% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.73% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.25% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.29% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.85% | 97.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.97% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.78% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.31% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.28% | 97.09% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.78% | 95.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.22% | 98.75% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.42% | 93.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588820 |
| LOTUS | LTS0167515 |
| wikiData | Q105154548 |