3-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]propanoic acid
| Internal ID | 858fca5c-abd7-402a-b899-3d4023240663 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 3-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H52N6O11/c1-24-38(52)46-31(17-19-37(50)51)42(56)47(3)32(20-26-8-13-29(58-6)14-9-26)40(54)45-25(2)41(55)49(5)34-21-27-10-15-30(16-11-27)60-36-23-28(12-18-35(36)59-7)22-33(39(53)44-24)48(4)43(34)57/h8-16,18,23-25,31-34H,17,19-22H2,1-7H3,(H,44,53)(H,45,54)(H,46,52)(H,50,51)/t24-,25+,31+,32+,33+,34+/m1/s1 |
| InChI Key | HPQVYPRTUSUIMA-DETZFJOKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C43H52N6O11 |
| Molecular Weight | 828.90 g/mol |
| Exact Mass | 828.36940650 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of 3-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/42656040-87d4-11ee-8a26-2d2830cd5d2e.jpg "2D Structure of 3-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.28% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.31% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.23% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.21% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.09% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.97% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.65% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.80% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.26% | 93.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.68% | 97.05% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.64% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.00% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.79% | 82.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.69% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.64% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.84% | 91.19% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 85.09% | 98.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.80% | 97.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.67% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.90% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.76% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.53% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.80% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.52% | 97.09% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.18% | 97.53% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.00% | 96.77% |
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.
To see more specific details click the taxa you are interested in.
| Rubia cordifolia |
| PubChem | 10010692 |
| LOTUS | LTS0079663 |
| wikiData | Q105031841 |