(3S,6S,12S,15S,18S,21E,23E,26S,27R,30R,31R,35S,38S)-18-[(2S)-butan-2-yl]-31-hydroxy-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15,35-tri(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexazatricyclo[36.3.0.06,10]hentetraconta-21,23-diene-2,5,11,14,17,20,29,37-octone
| Internal ID | f3aebdc5-a485-48a3-b675-39e13bba2432 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,12S,15S,18S,21E,23E,26S,27R,30R,31R,35S,38S)-18-[(2S)-butan-2-yl]-31-hydroxy-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15,35-tri(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexazatricyclo[36.3.0.06,10]hentetraconta-21,23-diene-2,5,11,14,17,20,29,37-octone |
| SMILES (Canonical) | CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCCC3C(=O)OC(CCCC(C(C(=O)OC(C(CC=C(C(=CC(=O)N1C)OC)C)C)C)C)O)C(C)C)C(C)C)C)COC)C)C(C)C)C |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC[C@H]3C(=O)O[C@@H](CCC[C@H]([C@H](C(=O)O[C@@H]([C@H](C/C=C(/C(=C\C(=O)N1C)/OC)\C)C)C)C)O)C(C)C)C(C)C)C)COC)C)C(C)C)C |
| InChI | InChI=1S/C57H96N6O13/c1-19-36(8)50-54(69)61(16)48(34(4)5)53(68)58(13)43(32-73-17)52(67)62-29-21-23-41(62)51(66)60(15)49(35(6)7)55(70)63-30-22-24-42(63)57(72)76-45(33(2)3)26-20-25-44(64)39(11)56(71)75-40(12)37(9)27-28-38(10)46(74-18)31-47(65)59(50)14/h28,31,33-37,39-45,48-50,64H,19-27,29-30,32H2,1-18H3/b38-28+,46-31+/t36-,37-,39+,40+,41-,42-,43-,44+,45-,48-,49-,50-/m0/s1 |
| InChI Key | KVKPTRMODQFMJQ-QYRZZYKGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C57H96N6O13 |
| Molecular Weight | 1073.40 g/mol |
| Exact Mass | 1072.70353714 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 5.46 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (3S,6S,12S,15S,18S,21E,23E,26S,27R,30R,31R,35S,38S)-18-[(2S)-butan-2-yl]-31-hydroxy-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15,35-tri(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexazatricyclo[36.3.0.06,10]hentetraconta-21,23-diene-2,5,11,14,17,20,29,37-octone](https://plantaedb.com/storage/docs/compounds/2023/11/2b45f810-854c-11ee-87c4-fd91c5cf1c46.jpg "2D Structure of (3S,6S,12S,15S,18S,21E,23E,26S,27R,30R,31R,35S,38S)-18-[(2S)-butan-2-yl]-31-hydroxy-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15,35-tri(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexazatricyclo[36.3.0.06,10]hentetraconta-21,23-diene-2,5,11,14,17,20,29,37-octone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9166 | 91.66% |
| Caco-2 | - | 0.8526 | 85.26% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4582 | 45.82% |
| OATP2B1 inhibitior | - | 0.7236 | 72.36% |
| OATP1B1 inhibitior | + | 0.8205 | 82.05% |
| OATP1B3 inhibitior | + | 0.9121 | 91.21% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9793 | 97.93% |
| P-glycoprotein inhibitior | + | 0.7582 | 75.82% |
| P-glycoprotein substrate | + | 0.7845 | 78.45% |
| CYP3A4 substrate | + | 0.7136 | 71.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8774 | 87.74% |
| CYP3A4 inhibition | - | 0.8916 | 89.16% |
| CYP2C9 inhibition | - | 0.9203 | 92.03% |
| CYP2C19 inhibition | - | 0.8898 | 88.98% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.8653 | 86.53% |
| CYP2C8 inhibition | + | 0.6668 | 66.68% |
| CYP inhibitory promiscuity | - | 0.9829 | 98.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Danger | 0.4218 | 42.18% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9010 | 90.10% |
| Skin irritation | - | 0.7893 | 78.93% |
| Skin corrosion | - | 0.9092 | 90.92% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6871 | 68.71% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.7677 | 76.77% |
| skin sensitisation | - | 0.8757 | 87.57% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6250 | 62.50% |
| Acute Oral Toxicity (c) | III | 0.6791 | 67.91% |
| Estrogen receptor binding | + | 0.8053 | 80.53% |
| Androgen receptor binding | + | 0.7570 | 75.70% |
| Thyroid receptor binding | + | 0.6485 | 64.85% |
| Glucocorticoid receptor binding | + | 0.7996 | 79.96% |
| Aromatase binding | + | 0.6302 | 63.02% |
| PPAR gamma | + | 0.8011 | 80.11% |
| Honey bee toxicity | - | 0.6926 | 69.26% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7913 | 79.13% |
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 | 98.77% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.57% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.53% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.19% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 95.18% | 97.05% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.51% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.03% | 85.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.21% | 96.43% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.12% | 82.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.72% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.62% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.90% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.55% | 95.56% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.84% | 99.18% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.62% | 97.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.53% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.55% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.52% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.32% | 99.23% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.08% | 90.24% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 85.00% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.99% | 97.21% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.74% | 93.40% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.42% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.44% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.14% | 98.75% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.09% | 93.65% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.74% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.51% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.15% | 95.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.33% | 93.03% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 81.18% | 95.39% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10653709 |
| LOTUS | LTS0231828 |
| wikiData | Q105146577 |