(1S,4R,7S,10S,13S,16S)-10-[(4-hydroxyphenyl)methyl]-24-methoxy-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
| Internal ID | 0d97be57-cbe8-4ff5-81e8-6e9a83f6cad4 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (1S,4R,7S,10S,13S,16S)-10-[(4-hydroxyphenyl)methyl]-24-methoxy-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H48N6O9/c1-22-35(48)42-23(2)38(51)44(4)30(18-25-8-13-28(47)14-9-25)37(50)43-24(3)39(52)46(6)32-19-26-10-15-29(16-11-26)55-34-21-27(12-17-33(34)54-7)20-31(36(49)41-22)45(5)40(32)53/h8-17,21-24,30-32,47H,18-20H2,1-7H3,(H,41,49)(H,42,48)(H,43,50)/t22-,23+,24+,30+,31+,32+/m1/s1 |
| InChI Key | KXVWPJGBRWNKFP-LZQLRFBTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H48N6O9 |
| Molecular Weight | 756.80 g/mol |
| Exact Mass | 756.34827713 g/mol |
| Topological Polar Surface Area (TPSA) | 187.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (1S,4R,7S,10S,13S,16S)-10-[(4-hydroxyphenyl)methyl]-24-methoxy-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone](https://plantaedb.com/storage/docs/compounds/2023/11/ff278520-85db-11ee-9ecc-8182e5cb49d0.jpg "2D Structure of (1S,4R,7S,10S,13S,16S)-10-[(4-hydroxyphenyl)methyl]-24-methoxy-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.16% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.08% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.94% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.81% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.55% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.14% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.46% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.95% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.88% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.48% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.25% | 82.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.98% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.39% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.77% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.48% | 97.05% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.47% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.37% | 89.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.98% | 97.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.33% | 97.25% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.16% | 90.93% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.92% | 89.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.80% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.91% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.63% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.30% | 94.75% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.20% | 95.62% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.86% | 89.67% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.59% | 95.53% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 80.33% | 99.09% |
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 | 10919757 |
| LOTUS | LTS0135945 |
| wikiData | Q105147551 |