(1R,2E,16E,18E,20S,21S,22R,23S,24R,25R,28R,29S)-6,8,21,23,28-pentahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,27,30-pentone
| Internal ID | 2b12da50-fe28-48f5-95bb-c1fcdd382a5f |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | (1R,2E,16E,18E,20S,21S,22R,23S,24R,25R,28R,29S)-6,8,21,23,28-pentahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,27,30-pentone |
| SMILES (Canonical) | CC1C=CC=C(C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)C(=CC4C(C(C(C(C(C(C1O)C)O)C)OC4=O)C)O)C)C |
| SMILES (Isomeric) | C[C@H]1/C=C/C=C(/C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C/[C@@H]4[C@@H]([C@@H]([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)C)O)C)OC4=O)C)O)/C)\C |
| InChI | InChI=1S/C35H41NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,38,40-43H,1-7H3,(H,36,45)/b9-8+,14-10+,15-11+/t13-,16+,18+,19-,20+,26-,28-,29+,33+/m0/s1 |
| InChI Key | OPAMTDKYMHWYPP-WVQAOVODSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H41NO11 |
| Molecular Weight | 651.70 g/mol |
| Exact Mass | 651.26796112 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (1R,2E,16E,18E,20S,21S,22R,23S,24R,25R,28R,29S)-6,8,21,23,28-pentahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,27,30-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/2ef43930-8719-11ee-997c-d51bea94434a.jpg "2D Structure of (1R,2E,16E,18E,20S,21S,22R,23S,24R,25R,28R,29S)-6,8,21,23,28-pentahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,27,30-pentone")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.23% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.58% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.84% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.68% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.63% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.10% | 89.63% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.57% | 94.75% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.85% | 95.64% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.04% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.92% | 94.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.40% | 96.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.90% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.63% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.06% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.80% | 96.67% |
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.
| There are no matching plants. |
| PubChem | 139589094 |
| LOTUS | LTS0121124 |
| wikiData | Q105195921 |