N'-[2-[9,30,52-trihydroxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carbonyl]oxamide
| Internal ID | ccd95da2-027e-479b-ab2f-0e1c8b2d54b0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | N'-[2-[9,30,52-trihydroxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carbonyl]oxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H41N13O17S5/c1-16(65)30-43(73)61-31(17(2)78-3)47-56-25(14-84-47)41(71)62-34-37-36(67)51(76)80-8-18-5-4-6-27-29(18)20(9-79-37)35(64(27)77)50(75)81-10-21(53-39(69)23-13-86-49(34)58-23)46-54-22(11-83-46)32-19(45-55-24(12-82-45)40(70)60-30)7-28(66)33(59-32)48-57-26(15-85-48)42(72)63-44(74)38(52)68/h4-7,11-16,21,30,34,36-37,65-67,77H,8-10H2,1-3H3,(H2,52,68)(H,53,69)(H,60,70)(H,61,73)(H,62,71)(H,63,72,74) |
| InChI Key | PPYHMCZUBYBPFZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H41N13O17S5 |
| Molecular Weight | 1268.30 g/mol |
| Exact Mass | 1267.13469276 g/mol |
| Topological Polar Surface Area (TPSA) | 581.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 29 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of N'-[2-[9,30,52-trihydroxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carbonyl]oxamide](https://plantaedb.com/storage/docs/compounds/2023/11/959f2c40-855b-11ee-84f3-ebf0e0f834a4.jpg "2D Structure of N'-[2-[9,30,52-trihydroxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carbonyl]oxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6693 | 66.93% |
| Caco-2 | - | 0.8589 | 85.89% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4582 | 45.82% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8265 | 82.65% |
| OATP1B3 inhibitior | + | 0.9317 | 93.17% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9503 | 95.03% |
| P-glycoprotein inhibitior | + | 0.7446 | 74.46% |
| P-glycoprotein substrate | + | 0.8550 | 85.50% |
| CYP3A4 substrate | + | 0.7541 | 75.41% |
| CYP2C9 substrate | - | 0.6067 | 60.67% |
| CYP2D6 substrate | - | 0.8712 | 87.12% |
| CYP3A4 inhibition | + | 0.5510 | 55.10% |
| CYP2C9 inhibition | - | 0.6600 | 66.00% |
| CYP2C19 inhibition | - | 0.5988 | 59.88% |
| CYP2D6 inhibition | - | 0.8640 | 86.40% |
| CYP1A2 inhibition | - | 0.6850 | 68.50% |
| CYP2C8 inhibition | + | 0.8386 | 83.86% |
| CYP inhibitory promiscuity | + | 0.5378 | 53.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5185 | 51.85% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | - | 0.8974 | 89.74% |
| Skin irritation | - | 0.7588 | 75.88% |
| Skin corrosion | - | 0.9175 | 91.75% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7026 | 70.26% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5503 | 55.03% |
| skin sensitisation | - | 0.8338 | 83.38% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5658 | 56.58% |
| Acute Oral Toxicity (c) | III | 0.5759 | 57.59% |
| Estrogen receptor binding | + | 0.6804 | 68.04% |
| Androgen receptor binding | + | 0.7779 | 77.79% |
| Thyroid receptor binding | + | 0.7131 | 71.31% |
| Glucocorticoid receptor binding | + | 0.7154 | 71.54% |
| Aromatase binding | + | 0.6888 | 68.88% |
| PPAR gamma | + | 0.7611 | 76.11% |
| Honey bee toxicity | - | 0.6223 | 62.23% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9509 | 95.09% |
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 | 99.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.04% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 98.75% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.72% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.91% | 94.45% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 97.49% | 83.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 97.19% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.80% | 89.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 96.20% | 80.96% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.79% | 85.14% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 95.44% | 97.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.89% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.13% | 94.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 94.08% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.00% | 99.15% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 92.79% | 80.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 92.56% | 85.11% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 92.43% | 91.38% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.87% | 91.24% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.04% | 93.10% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.28% | 89.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.21% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.92% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.92% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.59% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.57% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.53% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.25% | 95.58% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.86% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.47% | 92.62% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.23% | 95.64% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.06% | 92.88% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 85.69% | 97.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.45% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.61% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.28% | 98.75% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 82.72% | 82.86% |
| CHEMBL4531 | P17931 | Galectin-3 | 81.92% | 96.90% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.64% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.56% | 97.25% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.23% | 96.67% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 81.15% | 90.95% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 80.95% | 94.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.56% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.14% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163062594 |
| LOTUS | LTS0181027 |
| wikiData | Q104195195 |