(1S,2S,5R,8S,11R,12R,13S)-12-(hydroxymethyl)-5,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-6-en-13-ol
| Internal ID | 8c014b88-8def-4e77-a3d2-875c5ede0aad |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,2S,5R,8S,11R,12R,13S)-12-(hydroxymethyl)-5,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-6-en-13-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O3/c1-16-5-3-15-18(11-16,8-7-16)6-4-14-17(2,12-21)20(22)10-9-19(14,15)13-23-20/h7-8,14-15,21-22H,3-6,9-13H2,1-2H3/t14-,15-,16-,17-,18+,19+,20-/m0/s1 |
| InChI Key | KRECXXWNFIDIMT-INCXTXFYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5R,8S,11R,12R,13S)-12-(hydroxymethyl)-5,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-6-en-13-ol](https://plantaedb.com/storage/docs/compounds/2023/11/b4469ee0-8384-11ee-8260-6389cce7ba4a.jpg "2D Structure of (1S,2S,5R,8S,11R,12R,13S)-12-(hydroxymethyl)-5,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-6-en-13-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.80% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.02% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.85% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.45% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.51% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.32% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.21% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.23% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.08% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.13% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.19% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.74% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.14% | 96.77% |
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.
| Excoecaria agallocha |
| PubChem | 21603436 |
| LOTUS | LTS0126911 |
| wikiData | Q105144945 |