(1R,2S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexane-1,2-diol
| Internal ID | 4481ac2b-6b93-4f4b-98c2-ef917934980a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (1R,2S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexane-1,2-diol |
| SMILES (Canonical) | CC(=CC=CC=C(C)C=CC=C(C)C1C=C2C(CCCC2(O1)C)(C)C)C=CC=C(C)C=CC3(C(CCCC3(C)O)(C)C)O |
| SMILES (Isomeric) | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\[C@H]1C=C2[C@](O1)(CCCC2(C)C)C)/C=C/C=C(\C)/C=C/[C@]3([C@](CCCC3(C)C)(C)O)O |
| InChI | InChI=1S/C40H58O3/c1-30(19-13-20-32(3)23-28-40(42)37(7,8)25-16-27-39(40,10)41)17-11-12-18-31(2)21-14-22-33(4)34-29-35-36(5,6)24-15-26-38(35,9)43-34/h11-14,17-23,28-29,34,41-42H,15-16,24-27H2,1-10H3/b12-11+,19-13+,21-14+,28-23+,30-17+,31-18+,32-20+,33-22+/t34-,38-,39-,40+/m1/s1 |
| InChI Key | ZORQKKBTVVCHRR-UCRCIGOTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H58O3 |
| Molecular Weight | 586.90 g/mol |
| Exact Mass | 586.43859571 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 10.50 |
| There are no found synonyms. |
![2D Structure of (1R,2S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexane-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/a69f04a0-8618-11ee-a9ce-eb7804776a1d.jpg "2D Structure of (1R,2S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexane-1,2-diol")
| 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 | 97.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.70% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.12% | 97.25% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 89.15% | 91.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.82% | 94.75% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 87.95% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.41% | 94.73% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 85.16% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.21% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.98% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.76% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.06% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.58% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.03% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.02% | 92.62% |
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.
| Ipomoea batatas |
| PubChem | 102321468 |
| LOTUS | LTS0224372 |
| wikiData | Q105380672 |