Unk-Thr(1)-D-Leu-D-aHyp-Sar-N(Me)Leu-Ala-N(Me)Phg-(1)
| Internal ID | c9372e5c-2df4-410a-b912-d7611fcfb347 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-3,16-bis(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide |
| SMILES (Canonical) | CC1C(C(=O)NC(C(=O)N2CC(CC2C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)O1)C3=CC=CC=C3)C)C)CC(C)C)C)C)O)CC(C)C)NC(=O)C4=C(C=CC=N4)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2C[C@@H](C[C@@H]2C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)C3=CC=CC=C3)C)C)CC(C)C)C)C)O)CC(C)C)NC(=O)C4=C(C=CC=N4)O |
| InChI | InChI=1S/C43H60N8O11/c1-23(2)18-29-41(59)51-21-28(52)20-31(51)42(60)48(7)22-33(54)49(8)30(19-24(3)4)37(55)45-25(5)40(58)50(9)36(27-14-11-10-12-15-27)43(61)62-26(6)34(38(56)46-29)47-39(57)35-32(53)16-13-17-44-35/h10-17,23-26,28-31,34,36,52-53H,18-22H2,1-9H3,(H,45,55)(H,46,56)(H,47,57)/t25-,26+,28+,29+,30-,31+,34-,36-/m0/s1 |
| InChI Key | UIBNCRZYBXXHBC-XILFOMROSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H60N8O11 |
| Molecular Weight | 865.00 g/mol |
| Exact Mass | 864.43815476 g/mol |
| Topological Polar Surface Area (TPSA) | 248.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 0.36 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4702 | 47.02% |
| Caco-2 | - | 0.8638 | 86.38% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.3913 | 39.13% |
| OATP2B1 inhibitior | - | 0.5749 | 57.49% |
| OATP1B1 inhibitior | + | 0.8108 | 81.08% |
| OATP1B3 inhibitior | + | 0.9086 | 90.86% |
| MATE1 inhibitior | - | 0.7069 | 70.69% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8250 | 82.50% |
| P-glycoprotein inhibitior | + | 0.7571 | 75.71% |
| P-glycoprotein substrate | + | 0.8962 | 89.62% |
| CYP3A4 substrate | + | 0.7216 | 72.16% |
| CYP2C9 substrate | + | 0.6019 | 60.19% |
| CYP2D6 substrate | - | 0.8615 | 86.15% |
| CYP3A4 inhibition | - | 0.9535 | 95.35% |
| CYP2C9 inhibition | - | 0.8090 | 80.90% |
| CYP2C19 inhibition | - | 0.8111 | 81.11% |
| CYP2D6 inhibition | - | 0.8704 | 87.04% |
| CYP1A2 inhibition | - | 0.9328 | 93.28% |
| CYP2C8 inhibition | + | 0.7191 | 71.91% |
| CYP inhibitory promiscuity | - | 0.9423 | 94.23% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5912 | 59.12% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9131 | 91.31% |
| Skin irritation | - | 0.7898 | 78.98% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4037 | 40.37% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5961 | 59.61% |
| skin sensitisation | - | 0.8852 | 88.52% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7275 | 72.75% |
| Acute Oral Toxicity (c) | III | 0.5496 | 54.96% |
| Estrogen receptor binding | + | 0.8236 | 82.36% |
| Androgen receptor binding | + | 0.7644 | 76.44% |
| Thyroid receptor binding | + | 0.6036 | 60.36% |
| Glucocorticoid receptor binding | + | 0.7080 | 70.80% |
| Aromatase binding | + | 0.5901 | 59.01% |
| PPAR gamma | + | 0.8129 | 81.29% |
| Honey bee toxicity | - | 0.6860 | 68.60% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9357 | 93.57% |
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 | 99.15% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.87% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.55% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.28% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.46% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.08% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.21% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.75% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.10% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.28% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.00% | 89.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.17% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.51% | 91.11% |
| CHEMBL1949 | P62937 | Cyclophilin A | 83.79% | 98.57% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 83.76% | 95.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.50% | 99.15% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.92% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.36% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.70% | 94.73% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.33% | 90.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.12% | 94.00% |
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 | 101305712 |
| LOTUS | LTS0012421 |
| wikiData | Q104995402 |