(1S,2S,4S,5S,7R,8S,10S,16R,28E,33S,34S,36S,37R)-4,10,33-trihydroxy-1,8,13,28-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-13,15(40),19(39),28-tetraene-9,12,18,22,25,30-hexone
| Internal ID | 7d252b79-a713-4388-bc0a-3b48c64dd940 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2S,4S,5S,7R,8S,10S,16R,28E,33S,34S,36S,37R)-4,10,33-trihydroxy-1,8,13,28-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-13,15(40),19(39),28-tetraene-9,12,18,22,25,30-hexone |
| SMILES (Canonical) | CC1=CC(=O)OCC2(C3CC3C4(C2CC5=C(COC(=O)CCC(=O)OC1)C(=O)OC56C4CC7(C8CC8C9(C7=C6C1=C(C(=O)OC1(C9=O)O)C)C)O)C)O |
| SMILES (Isomeric) | C/C/1=C\C(=O)OC[C@@]2([C@H]3C[C@@H]3[C@]4([C@H]2CC5=C(COC(=O)CCC(=O)OC1)C(=O)O[C@]56[C@H]4C[C@@]7([C@H]8C[C@H]8[C@]9(C7=C6C1=C(C(=O)O[C@@]1(C9=O)O)C)C)O)C)O |
| InChI | InChI=1S/C39H40O14/c1-15-7-27(42)51-14-37(47)22-8-19(22)34(3)23(37)10-18-17(13-50-26(41)6-5-25(40)49-12-15)32(44)52-38(18)24(34)11-36(46)21-9-20(21)35(4)30(36)29(38)28-16(2)31(43)53-39(28,48)33(35)45/h7,19-24,46-48H,5-6,8-14H2,1-4H3/b15-7+/t19-,20+,21-,22-,23+,24-,34-,35-,36-,37-,38-,39-/m0/s1 |
| InChI Key | KSKYQRVGRNHBRL-KQEQHJORSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H40O14 |
| Molecular Weight | 732.70 g/mol |
| Exact Mass | 732.24180595 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | -1.50 |
| 928040-25-9 |
| Chlorahololide B |
| CHEMBL400647 |
![2D Structure of (1S,2S,4S,5S,7R,8S,10S,16R,28E,33S,34S,36S,37R)-4,10,33-trihydroxy-1,8,13,28-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-13,15(40),19(39),28-tetraene-9,12,18,22,25,30-hexone](https://plantaedb.com/storage/docs/compounds/2023/11/e7db5b80-8554-11ee-b26d-a10e6e8f1c2c.jpg "2D Structure of (1S,2S,4S,5S,7R,8S,10S,16R,28E,33S,34S,36S,37R)-4,10,33-trihydroxy-1,8,13,28-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-13,15(40),19(39),28-tetraene-9,12,18,22,25,30-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.68% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.55% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.73% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.49% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.75% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.31% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.97% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.82% | 99.23% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 89.97% | 92.51% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.86% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.74% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.65% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.48% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.94% | 97.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.09% | 94.45% |
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.
| Chloranthus spicatus |
| PubChem | 44445583 |
| LOTUS | LTS0239820 |
| wikiData | Q105145466 |