(1S,12S)-17-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol
| Internal ID | b56887d9-e443-4816-9847-ba3f40945cae |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans |
| IUPAC Name | (1S,12S)-17-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol |
| SMILES (Canonical) | CC(=CCCC(=CCC1=C(C=CC2=C1OCC3C2OC4=CC5=C(C=C34)OCO5)O)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/CC1=C(C=CC2=C1OC[C@H]3[C@@H]2OC4=CC5=C(C=C34)OCO5)O)/C)C |
| InChI | InChI=1S/C26H28O5/c1-15(2)5-4-6-16(3)7-8-17-21(27)10-9-18-25(17)28-13-20-19-11-23-24(30-14-29-23)12-22(19)31-26(18)20/h5,7,9-12,20,26-27H,4,6,8,13-14H2,1-3H3/b16-7+/t20-,26-/m1/s1 |
| InChI Key | MNVKKIZBXXYHDP-MWZUCSFSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H28O5 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 57.20 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of (1S,12S)-17-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol](https://plantaedb.com/storage/docs/compounds/2023/11/d31dbe20-863d-11ee-bbd4-4da207c3e821.jpg "2D Structure of (1S,12S)-17-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol")
| 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 | 99.52% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.23% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.73% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.53% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.94% | 92.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.86% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.90% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.28% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.32% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.53% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.07% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.48% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.02% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.88% | 99.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.24% | 93.40% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.97% | 94.80% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 81.63% | 92.51% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.22% | 92.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.89% | 91.49% |
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.
| Dalbergia nitidula |
| PubChem | 21161133 |
| LOTUS | LTS0237468 |
| wikiData | Q105168623 |