2-[6-ethyl-2-hydroxy-5-(2-hydroxy-2-methylbutanoyl)oxan-2-yl]-N-[10-ethyl-6,9,23-trihydroxy-29-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-24-(methoxymethyl)-6-methyl-2,8,11,15,22,25-hexaoxo-13-propan-2-yl-12-oxa-3,9,16,17,23,26,27-heptazatetracyclo[24.4.0.03,7.016,21]triacont-29-en-14-yl]-2-hydroxypropanamide
| Internal ID | 30887ca7-f121-49ad-921a-4b61ddfcdbfd |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides > Cyclic glycodepsipeptides |
| IUPAC Name | 2-[6-ethyl-2-hydroxy-5-(2-hydroxy-2-methylbutanoyl)oxan-2-yl]-N-[10-ethyl-6,9,23-trihydroxy-29-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-24-(methoxymethyl)-6-methyl-2,8,11,15,22,25-hexaoxo-13-propan-2-yl-12-oxa-3,9,16,17,23,26,27-heptazatetracyclo[24.4.0.03,7.016,21]triacont-29-en-14-yl]-2-hydroxypropanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C59H96N8O24/c1-14-34-54(75)90-45(29(4)5)43(62-55(76)58(10,79)59(80)20-19-33(38(15-2)91-59)48(69)56(8,77)16-3)52(73)64-35(18-17-22-60-64)51(72)67(82)37(28-83-11)50(71)65-36(49(70)63-23-21-57(9,78)47(63)53(74)66(34)81)24-32(27-61-65)88-41-26-40(85-13)46(31(7)87-41)89-42-25-39(84-12)44(68)30(6)86-42/h24,29-31,33-47,60-61,68,77-82H,14-23,25-28H2,1-13H3,(H,62,76) |
| InChI Key | RJMAMONPIIYLDD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C59H96N8O24 |
| Molecular Weight | 1301.40 g/mol |
| Exact Mass | 1300.65374596 g/mol |
| Topological Polar Surface Area (TPSA) | 414.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -1.83 |
| H-Bond Acceptor | 26 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of 2-[6-ethyl-2-hydroxy-5-(2-hydroxy-2-methylbutanoyl)oxan-2-yl]-N-[10-ethyl-6,9,23-trihydroxy-29-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-24-(methoxymethyl)-6-methyl-2,8,11,15,22,25-hexaoxo-13-propan-2-yl-12-oxa-3,9,16,17,23,26,27-heptazatetracyclo[24.4.0.03,7.016,21]triacont-29-en-14-yl]-2-hydroxypropanamide](https://plantaedb.com/storage/docs/compounds/2023/11/f8a187f0-8591-11ee-8e54-a95a3544db36.jpg "2D Structure of 2-[6-ethyl-2-hydroxy-5-(2-hydroxy-2-methylbutanoyl)oxan-2-yl]-N-[10-ethyl-6,9,23-trihydroxy-29-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-24-(methoxymethyl)-6-methyl-2,8,11,15,22,25-hexaoxo-13-propan-2-yl-12-oxa-3,9,16,17,23,26,27-heptazatetracyclo[24.4.0.03,7.016,21]triacont-29-en-14-yl]-2-hydroxypropanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6144 | 61.44% |
| Caco-2 | - | 0.8589 | 85.89% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Lysosomes | 0.4436 | 44.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8133 | 81.33% |
| OATP1B3 inhibitior | + | 0.9245 | 92.45% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9646 | 96.46% |
| P-glycoprotein inhibitior | + | 0.7428 | 74.28% |
| P-glycoprotein substrate | + | 0.8585 | 85.85% |
| CYP3A4 substrate | + | 0.7580 | 75.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8733 | 87.33% |
| CYP3A4 inhibition | - | 0.7821 | 78.21% |
| CYP2C9 inhibition | - | 0.7603 | 76.03% |
| CYP2C19 inhibition | - | 0.7598 | 75.98% |
| CYP2D6 inhibition | - | 0.8780 | 87.80% |
| CYP1A2 inhibition | - | 0.8145 | 81.45% |
| CYP2C8 inhibition | + | 0.8109 | 81.09% |
| CYP inhibitory promiscuity | - | 0.9702 | 97.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.4683 | 46.83% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.7499 | 74.99% |
| Skin corrosion | - | 0.9147 | 91.47% |
| Ames mutagenesis | - | 0.5970 | 59.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7252 | 72.52% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8325 | 83.25% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8504 | 85.04% |
| Acute Oral Toxicity (c) | III | 0.6036 | 60.36% |
| Estrogen receptor binding | + | 0.5966 | 59.66% |
| Androgen receptor binding | + | 0.7724 | 77.24% |
| Thyroid receptor binding | + | 0.7465 | 74.65% |
| Glucocorticoid receptor binding | + | 0.8058 | 80.58% |
| Aromatase binding | + | 0.7273 | 72.73% |
| PPAR gamma | + | 0.8094 | 80.94% |
| Honey bee toxicity | - | 0.6053 | 60.53% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9021 | 90.21% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.78% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.39% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.04% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.59% | 98.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 97.57% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 97.50% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.46% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.37% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.99% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.84% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.92% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.38% | 97.14% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 94.20% | 98.99% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 94.18% | 92.88% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.01% | 96.61% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.19% | 97.05% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.87% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.73% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.59% | 99.23% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.84% | 90.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.23% | 90.08% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.77% | 96.77% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.74% | 98.59% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.47% | 91.07% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.30% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.22% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.14% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.52% | 97.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.48% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.96% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.89% | 96.90% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.72% | 95.83% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.67% | 92.62% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.54% | 95.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.50% | 92.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.47% | 100.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 84.24% | 80.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.44% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.29% | 92.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.88% | 92.86% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.05% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.48% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.36% | 96.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.01% | 96.47% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.58% | 97.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.21% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163005496 |
| LOTUS | LTS0154742 |
| wikiData | Q104196669 |