N-[6-[1,2-Dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide
| Internal ID | 8b07f44f-1343-4253-a4a2-1252dfb28a08 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | N-[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide |
| SMILES (Canonical) | CCCCCC=CCC=CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(C)O)C)O)O)O |
| SMILES (Isomeric) | CCCCCC=CCC=CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(C)O)C)O)O)O |
| InChI | InChI=1S/C52H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38(65)53-35-26-37(64)48(71)57-50(73)42-43(66)29(2)27-59(42)52(75)40(31(4)61)55-49(72)41(45(68)44(67)32-21-23-33(62)24-22-32)56-47(70)36-25-34(63)28-58(36)51(74)39(30(3)60)54-46(35)69/h9-10,12-13,21-24,29-31,34-37,39-45,48,60-64,66-68,71H,5-8,11,14-20,25-28H2,1-4H3,(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,73) |
| InChI Key | FAUOJMHVEYMQQG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C52H81N7O16 |
| Molecular Weight | 1060.20 g/mol |
| Exact Mass | 1059.57397952 g/mol |
| Topological Polar Surface Area (TPSA) | 368.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | -1.33 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 20 |
| BCP12574 |
| NCI60_002360 |
| Q5332458 |
| N-[6-[1,2-Dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide |
![2D Structure of N-[6-[1,2-Dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/cid-323970.jpg "2D Structure of N-[6-[1,2-Dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7339 | 73.39% |
| Caco-2 | - | 0.8623 | 86.23% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5620 | 56.20% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.7558 | 75.58% |
| OATP1B3 inhibitior | + | 0.9083 | 90.83% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9363 | 93.63% |
| P-glycoprotein inhibitior | + | 0.7395 | 73.95% |
| P-glycoprotein substrate | + | 0.8597 | 85.97% |
| CYP3A4 substrate | + | 0.7193 | 71.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8241 | 82.41% |
| CYP3A4 inhibition | - | 0.8637 | 86.37% |
| CYP2C9 inhibition | - | 0.9278 | 92.78% |
| CYP2C19 inhibition | - | 0.9057 | 90.57% |
| CYP2D6 inhibition | - | 0.8933 | 89.33% |
| CYP1A2 inhibition | - | 0.9453 | 94.53% |
| CYP2C8 inhibition | + | 0.8782 | 87.82% |
| CYP inhibitory promiscuity | - | 0.9621 | 96.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6095 | 60.95% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8991 | 89.91% |
| Skin irritation | - | 0.7624 | 76.24% |
| Skin corrosion | - | 0.9265 | 92.65% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6804 | 68.04% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6925 | 69.25% |
| skin sensitisation | - | 0.8701 | 87.01% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7313 | 73.13% |
| Acute Oral Toxicity (c) | III | 0.6722 | 67.22% |
| Estrogen receptor binding | + | 0.7968 | 79.68% |
| Androgen receptor binding | + | 0.7064 | 70.64% |
| Thyroid receptor binding | + | 0.5893 | 58.93% |
| Glucocorticoid receptor binding | + | 0.6736 | 67.36% |
| Aromatase binding | + | 0.5505 | 55.05% |
| PPAR gamma | + | 0.7935 | 79.35% |
| Honey bee toxicity | - | 0.7767 | 77.67% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9182 | 91.82% |
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 | 99.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.26% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.61% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.62% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.04% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.98% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.83% | 97.09% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 93.30% | 95.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.22% | 92.08% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 93.19% | 95.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.82% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.24% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.73% | 82.69% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.19% | 92.86% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.30% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.28% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.65% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.56% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.39% | 92.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.31% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.08% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.52% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.49% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.08% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.24% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.23% | 96.47% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 83.81% | 96.11% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.71% | 82.38% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.68% | 89.62% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.21% | 96.90% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.66% | 92.88% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.81% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.20% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 323970 |
| LOTUS | LTS0085183 |
| wikiData | Q103818849 |