2-[(12S,15S,23S)-26-hydroxy-32-[hydroxy-(4-methoxyphenyl)methyl]-20-[(1S)-1-hydroxy-2-methylpropyl]-3-[hydroxy(phenyl)methyl]-12,17-dimethyl-29-[(2-methyl-1H-indol-3-yl)methyl]-23-(2-methylpropyl)-2,5,8,11,14,19,22,25,28,31,34-undecaoxo-15-[3-[2-[(Z)-prop-1-enyl]phenyl]propanoylamino]-18-oxa-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-9-yl]acetic acid
| Internal ID | cf180694-9500-4bab-af3d-890ae25ee058 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[(12S,15S,23S)-26-hydroxy-32-[hydroxy-(4-methoxyphenyl)methyl]-20-[(1S)-1-hydroxy-2-methylpropyl]-3-[hydroxy(phenyl)methyl]-12,17-dimethyl-29-[(2-methyl-1H-indol-3-yl)methyl]-23-(2-methylpropyl)-2,5,8,11,14,19,22,25,28,31,34-undecaoxo-15-[3-[2-[(Z)-prop-1-enyl]phenyl]propanoylamino]-18-oxa-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-9-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C76H98N12O20/c1-10-19-44-20-14-15-21-45(44)29-32-57(89)80-53-35-41(6)108-76(106)62(63(93)40(4)5)86-69(99)52(34-39(2)3)83-73(103)74(104)87-70(100)54(36-50-42(7)78-51-25-17-16-24-49(50)51)82-72(102)60(64(94)47-27-30-48(107-9)31-28-47)85-71(101)56-26-18-33-88(56)75(105)61(65(95)46-22-12-11-13-23-46)84-58(90)38-77-67(97)55(37-59(91)92)81-66(96)43(8)79-68(53)98/h10-17,19-25,27-28,30-31,39-41,43,52-56,60-65,74,78,93-95,104H,18,26,29,32-38H2,1-9H3,(H,77,97)(H,79,98)(H,80,89)(H,81,96)(H,82,102)(H,83,103)(H,84,90)(H,85,101)(H,86,99)(H,87,100)(H,91,92)/b19-10-/t41?,43-,52-,53-,54?,55?,56?,60?,61?,62?,63-,64?,65?,74?/m0/s1 |
| InChI Key | YUDOKGMQFFRUIU-XSYSENDYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C76H98N12O20 |
| Molecular Weight | 1499.70 g/mol |
| Exact Mass | 1498.70203356 g/mol |
| Topological Polar Surface Area (TPSA) | 481.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 0.47 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 2-[(12S,15S,23S)-26-hydroxy-32-[hydroxy-(4-methoxyphenyl)methyl]-20-[(1S)-1-hydroxy-2-methylpropyl]-3-[hydroxy(phenyl)methyl]-12,17-dimethyl-29-[(2-methyl-1H-indol-3-yl)methyl]-23-(2-methylpropyl)-2,5,8,11,14,19,22,25,28,31,34-undecaoxo-15-[3-[2-[(Z)-prop-1-enyl]phenyl]propanoylamino]-18-oxa-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-9-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7d758c50-85b3-11ee-9b86-e754080097b2.jpg "2D Structure of 2-[(12S,15S,23S)-26-hydroxy-32-[hydroxy-(4-methoxyphenyl)methyl]-20-[(1S)-1-hydroxy-2-methylpropyl]-3-[hydroxy(phenyl)methyl]-12,17-dimethyl-29-[(2-methyl-1H-indol-3-yl)methyl]-23-(2-methylpropyl)-2,5,8,11,14,19,22,25,28,31,34-undecaoxo-15-[3-[2-[(Z)-prop-1-enyl]phenyl]propanoylamino]-18-oxa-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-9-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7607 | 76.07% |
| Caco-2 | - | 0.8642 | 86.42% |
| Blood Brain Barrier | - | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Nucleus | 0.5084 | 50.84% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.7862 | 78.62% |
| OATP1B3 inhibitior | + | 0.9129 | 91.29% |
| MATE1 inhibitior | - | 0.7264 | 72.64% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9643 | 96.43% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | + | 0.8769 | 87.69% |
| CYP3A4 substrate | + | 0.7594 | 75.94% |
| CYP2C9 substrate | - | 0.8039 | 80.39% |
| CYP2D6 substrate | - | 0.8504 | 85.04% |
| CYP3A4 inhibition | - | 0.7028 | 70.28% |
| CYP2C9 inhibition | - | 0.8216 | 82.16% |
| CYP2C19 inhibition | - | 0.8260 | 82.60% |
| CYP2D6 inhibition | - | 0.8964 | 89.64% |
| CYP1A2 inhibition | - | 0.9280 | 92.80% |
| CYP2C8 inhibition | + | 0.8478 | 84.78% |
| CYP inhibitory promiscuity | - | 0.7272 | 72.72% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5797 | 57.97% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8959 | 89.59% |
| Skin irritation | - | 0.7623 | 76.23% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7125 | 71.25% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5072 | 50.72% |
| skin sensitisation | - | 0.8768 | 87.68% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7364 | 73.64% |
| Acute Oral Toxicity (c) | III | 0.6589 | 65.89% |
| Estrogen receptor binding | + | 0.6378 | 63.78% |
| Androgen receptor binding | + | 0.7412 | 74.12% |
| Thyroid receptor binding | + | 0.7083 | 70.83% |
| Glucocorticoid receptor binding | + | 0.7832 | 78.32% |
| Aromatase binding | + | 0.7317 | 73.17% |
| PPAR gamma | + | 0.7876 | 78.76% |
| Honey bee toxicity | - | 0.6038 | 60.38% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9531 | 95.31% |
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 | 99.96% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.78% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.60% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.11% | 95.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 97.33% | 92.98% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.49% | 94.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.30% | 92.97% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.12% | 94.66% |
| CHEMBL2535 | P11166 | Glucose transporter | 96.03% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.49% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.36% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.88% | 96.61% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.37% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.97% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.18% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.18% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.99% | 93.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.90% | 89.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.69% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.48% | 94.80% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.50% | 96.47% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 89.76% | 95.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 89.53% | 97.33% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 89.04% | 96.31% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.06% | 82.38% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 88.01% | 97.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.65% | 89.63% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.80% | 95.89% |
| CHEMBL228 | P31645 | Serotonin transporter | 86.54% | 95.51% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 86.30% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.76% | 97.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.51% | 97.05% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.45% | 86.92% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.56% | 99.18% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.01% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.44% | 93.00% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 83.10% | 98.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.79% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 82.67% | 97.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.79% | 99.15% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.61% | 94.50% |
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 | 163186045 |
| LOTUS | LTS0186134 |
| wikiData | Q105362678 |