(1S,2R,7R,9S,11R)-15-[(1S)-1-[(2R,5R)-5,6-dihydroxy-4,5-dimethyl-2,6-dihydropyran-2-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one
| Internal ID | 1fd4306e-a1e9-46d6-82c4-45279f83258f |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | (1S,2R,7R,9S,11R)-15-[(1S)-1-[(2R,5R)-5,6-dihydroxy-4,5-dimethyl-2,6-dihydropyran-2-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one |
| SMILES (Canonical) | CC1=CC(OC(C1(C)O)O)C(C)C2=CC3=C(C=C2)C4CC5C6(O5)CC=CC(=O)C6(C4CC3)C |
| SMILES (Isomeric) | CC1=C[C@@H](OC([C@]1(C)O)O)[C@@H](C)C2=CC3=C(C=C2)[C@@H]4C[C@H]5[C@@]6(O5)CC=CC(=O)[C@@]6([C@H]4CC3)C |
| InChI | InChI=1S/C28H34O5/c1-15-12-22(32-25(30)27(15,4)31)16(2)17-7-9-19-18(13-17)8-10-21-20(19)14-24-28(33-24)11-5-6-23(29)26(21,28)3/h5-7,9,12-13,16,20-22,24-25,30-31H,8,10-11,14H2,1-4H3/t16-,20-,21-,22+,24-,25?,26-,27+,28-/m0/s1 |
| InChI Key | HGWVJOKYHSMESK-CMZZCPFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34O5 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (1S,2R,7R,9S,11R)-15-[(1S)-1-[(2R,5R)-5,6-dihydroxy-4,5-dimethyl-2,6-dihydropyran-2-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/ea821140-8714-11ee-91aa-1353c2c9ac5f.jpg "2D Structure of (1S,2R,7R,9S,11R)-15-[(1S)-1-[(2R,5R)-5,6-dihydroxy-4,5-dimethyl-2,6-dihydropyran-2-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.06% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.60% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.09% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.94% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.05% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.99% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.68% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.65% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.36% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.38% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.74% | 93.56% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 85.74% | 95.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.55% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.38% | 91.19% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.06% | 85.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.96% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.95% | 99.23% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.21% | 97.23% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 83.73% | 93.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.57% | 93.03% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.45% | 90.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.67% | 97.25% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.58% | 92.98% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.52% | 97.14% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 81.91% | 92.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.04% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.70% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.59% | 96.21% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.39% | 93.04% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.32% | 93.40% |
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.
| Salpichroa origanifolia |
| PubChem | 101941237 |
| LOTUS | LTS0053426 |
| wikiData | Q105028017 |