Clerodendrin D
| Internal ID | f7b6c569-90f2-4fda-8335-57f7b3cc2f9a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2S)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C(CC2C(C(CC(C2(C13CO3)COC(=O)C)OC(=O)C)C)(C)C4CC5C=COC5O4)O |
| SMILES (Isomeric) | CC[C@H](C)C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5C=CO[C@H]5O4)O |
| InChI | InChI=1S/C29H42O10/c1-7-15(2)25(33)39-24-20(32)12-21-27(6,22-11-19-8-9-34-26(19)38-22)16(3)10-23(37-18(5)31)28(21,13-35-17(4)30)29(24)14-36-29/h8-9,15-16,19-24,26,32H,7,10-14H2,1-6H3/t15-,16+,19+,20+,21+,22-,23-,24-,26-,27-,28-,29+/m0/s1 |
| InChI Key | LHFSTOLZQVESJD-JORUAPMBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O10 |
| Molecular Weight | 550.60 g/mol |
| Exact Mass | 550.27779753 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 3.00 |
| CHEMBL2269685 |
| 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 | 98.99% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.13% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.08% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.72% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.35% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.41% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.16% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.43% | 96.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.47% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.61% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.62% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.62% | 97.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.78% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.63% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.41% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.60% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.42% | 85.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.97% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.51% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.85% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.64% | 92.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.34% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.84% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.33% | 91.07% |
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.
| Ajuga decumbens |
| Clerodendrum trichotomum |
| PubChem | 76319629 |
| LOTUS | LTS0209889 |
| wikiData | Q104397918 |