(3S,3aR,6S,6aR,7E,10S,11E,13R,15E,17aR)-6,13-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-2,3,3a,6,6a,9,10,13-octahydro-1H-cyclotrideca[d]isoindole-1,14,17-trione
| Internal ID | 8515fc94-622f-4c5a-8493-2739566b7182 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1R,3E,6R,7E,9S,11E,13R,14S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,5,20-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,23,25,28-30,33,37-38H,8,15H2,1-4H3,(H,34,39)/b10-7+,13-12+,18-14+/t17-,23-,25-,28-,29+,30+,32+/m0/s1 |
| InChI Key | VUEFRYQBOMQOMV-MLXGBZTESA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C32H36N2O5 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.26242225 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 2.60 |
| CHEBI:68734 |
| Cheatoglobosin B |
| SCHEMBL33533 |
| CHEMBL487900 |
| VUEFRYQBOMQOMV-MLXGBZTESA- |
| Q27137153 |
| (1R,3E,6R,7E,9S,11E,13R,14S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,5,20-trione |
| (3S,3aR,6S,6aR,7E,10S,11E,13R,15E,17aR)-6,13-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-2,3,3a,6,6a,9,10,13-octahydro-1H-cyclotrideca[d]isoindole-1,14,17-trione |
| InChI=1/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,23,25,28-30,33,37-38H,8,15H2,1-4H3,(H,34,39)/b10-7+,13-12+,18-14+/t17-,23-,25-,28-,29+,30+,32+/m |
![2D Structure of (3S,3aR,6S,6aR,7E,10S,11E,13R,15E,17aR)-6,13-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-2,3,3a,6,6a,9,10,13-octahydro-1H-cyclotrideca[d]isoindole-1,14,17-trione](https://plantaedb.com/storage/docs/compounds/2023/11/chaetoglobosin-b.jpg "2D Structure of (3S,3aR,6S,6aR,7E,10S,11E,13R,15E,17aR)-6,13-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-2,3,3a,6,6a,9,10,13-octahydro-1H-cyclotrideca[d]isoindole-1,14,17-trione")
| 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 | 99.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.61% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 95.18% | 88.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.54% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.11% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.97% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.57% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.20% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.95% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.29% | 90.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.10% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.54% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.06% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.59% | 97.64% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.29% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.05% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.99% | 98.59% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.23% | 90.71% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.06% | 95.56% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.06% | 96.25% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.33% | 96.39% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.31% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.51% | 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.
| There are no matching plants. |
| PubChem | 12011905 |
| LOTUS | LTS0070035 |
| wikiData | Q27137153 |