Taxlllaid C
| Internal ID | b9ef36d4-892a-43a0-bda2-fe800e494aaa |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 4-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]pentanamide |
| SMILES (Canonical) | CC1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)C)NC(=O)CCC(C)C |
| 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)N[C@H](C(=O)O1)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)C)NC(=O)CCC(C)C |
| InChI | InChI=1S/C40H71N7O9/c1-20(2)14-15-32(48)47-33-27(13)56-40(55)26(12)42-35(50)28(16-21(3)4)44-37(52)30(18-23(7)8)46-38(53)31(19-24(9)10)45-36(51)29(17-22(5)6)43-34(49)25(11)41-39(33)54/h20-31,33H,14-19H2,1-13H3,(H,41,54)(H,42,50)(H,43,49)(H,44,52)(H,45,51)(H,46,53)(H,47,48)/t25-,26-,27+,28-,29-,30+,31+,33-/m0/s1 |
| InChI Key | NAZXQCRHPZZVPJ-KXRSOHSOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H71N7O9 |
| Molecular Weight | 794.00 g/mol |
| Exact Mass | 793.53132687 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8063 | 80.63% |
| Caco-2 | - | 0.8445 | 84.45% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4951 | 49.51% |
| OATP2B1 inhibitior | - | 0.5724 | 57.24% |
| OATP1B1 inhibitior | + | 0.8156 | 81.56% |
| OATP1B3 inhibitior | + | 0.9223 | 92.23% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9140 | 91.40% |
| BSEP inhibitior | + | 0.7170 | 71.70% |
| P-glycoprotein inhibitior | + | 0.7580 | 75.80% |
| P-glycoprotein substrate | + | 0.6891 | 68.91% |
| CYP3A4 substrate | + | 0.5644 | 56.44% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | - | 0.8215 | 82.15% |
| CYP2C9 inhibition | - | 0.9353 | 93.53% |
| CYP2C19 inhibition | - | 0.9197 | 91.97% |
| CYP2D6 inhibition | - | 0.9537 | 95.37% |
| CYP1A2 inhibition | - | 0.9406 | 94.06% |
| CYP2C8 inhibition | - | 0.8580 | 85.80% |
| CYP inhibitory promiscuity | - | 0.9826 | 98.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6625 | 66.25% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9036 | 90.36% |
| Skin irritation | - | 0.7924 | 79.24% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4052 | 40.52% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | - | 0.8747 | 87.47% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5377 | 53.77% |
| Acute Oral Toxicity (c) | III | 0.6363 | 63.63% |
| Estrogen receptor binding | + | 0.7443 | 74.43% |
| Androgen receptor binding | + | 0.5946 | 59.46% |
| Thyroid receptor binding | + | 0.5665 | 56.65% |
| Glucocorticoid receptor binding | + | 0.6945 | 69.45% |
| Aromatase binding | + | 0.6834 | 68.34% |
| PPAR gamma | + | 0.6605 | 66.05% |
| Honey bee toxicity | - | 0.8696 | 86.96% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.6790 | 67.90% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.97% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.46% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.97% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.53% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.66% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.66% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.63% | 96.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.60% | 98.05% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.30% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.15% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.53% | 85.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.97% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.50% | 90.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.19% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 122205188 |
| LOTUS | LTS0189475 |
| wikiData | Q77496881 |