13-Demethoxy-ascomycin 9,14-hemiacetal isomer
| Internal ID | 16b6b1fc-4b9f-4058-af66-2fbad22c2e75 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (1R,8S,11S,12R,13S,16R,17Z,20S,22S,23S,26R)-16-ethyl-1,13-dihydroxy-11-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-22-methoxy-12,18,20,26-tetramethyl-10,28-dioxa-3-azatricyclo[21.4.1.03,8]octacos-17-ene-2,9,15,27-tetrone |
| SMILES (Canonical) | CCC1C=C(CC(CC(C2CCC(C(=O)C(O2)(C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)C)C |
| SMILES (Isomeric) | CC[C@@H]1/C=C(\C[C@@H](C[C@@H]([C@@H]2CC[C@H](C(=O)[C@@](O2)(C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)C)/C |
| InChI | InChI=1S/C42H67NO11/c1-9-30-19-24(2)18-25(3)20-37(52-8)35-16-13-26(4)39(47)42(50,54-35)41(49)43-17-11-10-12-31(43)40(48)53-38(28(6)33(45)23-34(30)46)27(5)21-29-14-15-32(44)36(22-29)51-7/h19,21,25-26,28-33,35-38,44-45,50H,9-18,20,22-23H2,1-8H3/b24-19-,27-21+/t25-,26+,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+,42+/m0/s1 |
| InChI Key | NOYTXVAWZVPQJU-WISUOGQLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C42H67NO11 |
| Molecular Weight | 762.00 g/mol |
| Exact Mass | 761.47141195 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 4.85 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8444 | 84.44% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5575 | 55.75% |
| OATP2B1 inhibitior | - | 0.8625 | 86.25% |
| OATP1B1 inhibitior | + | 0.8286 | 82.86% |
| OATP1B3 inhibitior | + | 0.9244 | 92.44% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8826 | 88.26% |
| P-glycoprotein inhibitior | + | 0.7767 | 77.67% |
| P-glycoprotein substrate | + | 0.8513 | 85.13% |
| CYP3A4 substrate | + | 0.7502 | 75.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.8811 | 88.11% |
| CYP2C9 inhibition | - | 0.8880 | 88.80% |
| CYP2C19 inhibition | - | 0.8886 | 88.86% |
| CYP2D6 inhibition | - | 0.9292 | 92.92% |
| CYP1A2 inhibition | - | 0.8821 | 88.21% |
| CYP2C8 inhibition | + | 0.6547 | 65.47% |
| CYP inhibitory promiscuity | - | 0.9631 | 96.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4991 | 49.91% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9174 | 91.74% |
| Skin irritation | - | 0.7493 | 74.93% |
| Skin corrosion | - | 0.9315 | 93.15% |
| Ames mutagenesis | + | 0.5130 | 51.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4857 | 48.57% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6885 | 68.85% |
| skin sensitisation | - | 0.8722 | 87.22% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.5807 | 58.07% |
| Acute Oral Toxicity (c) | III | 0.6118 | 61.18% |
| Estrogen receptor binding | + | 0.8419 | 84.19% |
| Androgen receptor binding | + | 0.7933 | 79.33% |
| Thyroid receptor binding | - | 0.5058 | 50.58% |
| Glucocorticoid receptor binding | + | 0.7413 | 74.13% |
| Aromatase binding | + | 0.6472 | 64.72% |
| PPAR gamma | + | 0.7327 | 73.27% |
| Honey bee toxicity | - | 0.6420 | 64.20% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8363 | 83.63% |
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 |
|---|---|---|---|---|
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 99.65% | 97.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.26% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.16% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.70% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.15% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.80% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.76% | 97.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.82% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.74% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.95% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.61% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.76% | 93.40% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.42% | 96.43% |
| CHEMBL2052031 | Q13451 | Peptidyl-prolyl cis-trans isomerase FKBP5 | 87.09% | 88.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.48% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.95% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.86% | 93.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.62% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.52% | 93.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.15% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.08% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.88% | 99.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.21% | 97.28% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.93% | 91.03% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.92% | 98.99% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.56% | 91.49% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.23% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.05% | 90.24% |
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 | 139584055 |
| LOTUS | LTS0189298 |
| wikiData | Q77279005 |