(1S,12S,13S,16R,18S)-5-hydroxy-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-18-carbaldehyde
| Internal ID | fb6e2cef-13ae-419c-9178-ad82b95bf5ea |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (1S,12S,13S,16R,18S)-5-hydroxy-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-18-carbaldehyde |
| SMILES (Canonical) | CC12CCC3C1C=C4C(=O)C5=C(C=C(C=C5)O)C(=O)C4(C3(C)C=O)O2 |
| SMILES (Isomeric) | C[C@@]12CC[C@H]3[C@@H]1C=C4C(=O)C5=C(C=C(C=C5)O)C(=O)[C@@]4([C@@]3(C)C=O)O2 |
| InChI | InChI=1S/C20H18O5/c1-18(9-21)13-5-6-19(2)14(13)8-15-16(23)11-4-3-10(22)7-12(11)17(24)20(15,18)25-19/h3-4,7-9,13-14,22H,5-6H2,1-2H3/t13-,14-,18-,19+,20-/m0/s1 |
| InChI Key | XMDCRBHPCMHPQU-YJKZWKBDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H18O5 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (1S,12S,13S,16R,18S)-5-hydroxy-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-18-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/3e8972a0-86c8-11ee-8470-f1895d5f0ae8.jpg "2D Structure of (1S,12S,13S,16R,18S)-5-hydroxy-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-18-carbaldehyde")
| 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 | 97.57% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.49% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.59% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.55% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.02% | 89.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 91.89% | 98.35% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.21% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.76% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.50% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.32% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.49% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.25% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.14% | 85.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.33% | 97.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.08% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.62% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.04% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.95% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.49% | 99.23% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.81% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.16% | 90.24% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 80.95% | 96.69% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.74% | 94.80% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.38% | 95.69% |
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.
| Stereospermum kunthianum |
| PubChem | 11267728 |
| LOTUS | LTS0240505 |
| wikiData | Q105330654 |