(1S,2S,5R,8S,11R,13S)-5,12,12-trimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-6-en-13-ol
| Internal ID | ec8f191d-e784-43a2-9004-38a0e2696d83 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,2S,5R,8S,11R,13S)-5,12,12-trimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-6-en-13-ol |
| SMILES (Canonical) | CC1(C2CCC34CC(CCC3C25CCC1(OC5)O)(C=C4)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@H]3[C@](C1)(CC[C@@H]4[C@]35CC[C@@](C4(C)C)(OC5)O)C=C2 |
| InChI | InChI=1S/C20H30O2/c1-16(2)14-5-7-18-9-8-17(3,12-18)6-4-15(18)19(14)10-11-20(16,21)22-13-19/h8-9,14-15,21H,4-7,10-13H2,1-3H3/t14-,15-,17-,18+,19+,20-/m0/s1 |
| InChI Key | RRYTXWAMRRHHAA-UMBUOUCESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5R,8S,11R,13S)-5,12,12-trimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-6-en-13-ol](https://plantaedb.com/storage/docs/compounds/2023/07/agallochin-g.jpg "2D Structure of (1S,2S,5R,8S,11R,13S)-5,12,12-trimethyl-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.09% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.01% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.03% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.52% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.72% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.91% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.28% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.18% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.31% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.14% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.57% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.11% | 83.82% |
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 | 21635708 |
| NPASS | NPC116168 |
| LOTUS | LTS0105383 |
| wikiData | Q105244457 |