(1S,7R,11S,12R,13R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-12,13-dihydroxy-2,2,10-trimethyl-7-(3-methylbut-2-enyl)-3-oxatetracyclo[9.2.1.04,13.07,12]tetradeca-4,9-dien-6-one
| Internal ID | 99c977ff-0176-4399-9fae-cfaa1761c6b9 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (1S,7R,11S,12R,13R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-12,13-dihydroxy-2,2,10-trimethyl-7-(3-methylbut-2-enyl)-3-oxatetracyclo[9.2.1.04,13.07,12]tetradeca-4,9-dien-6-one |
| SMILES (Canonical) | CC1=CCC2(C(=O)C(=C3C4(C2(C1CC4C(O3)(C)C)O)O)CC=C(C)CCC=C(C)C)CC=C(C)C |
| SMILES (Isomeric) | CC1=CC[C@]2(C(=O)C(=C3[C@@]4([C@]2([C@H]1C[C@@H]4C(O3)(C)C)O)O)C/C=C(\C)/CCC=C(C)C)CC=C(C)C |
| InChI | InChI=1S/C31H44O4/c1-19(2)10-9-11-21(5)12-13-23-26(32)29(16-14-20(3)4)17-15-22(6)24-18-25-28(7,8)35-27(23)30(25,33)31(24,29)34/h10,12,14-15,24-25,33-34H,9,11,13,16-18H2,1-8H3/b21-12+/t24-,25+,29-,30-,31+/m0/s1 |
| InChI Key | KBPZKYGUXDQVOV-NVFDWUMPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H44O4 |
| Molecular Weight | 480.70 g/mol |
| Exact Mass | 480.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of (1S,7R,11S,12R,13R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-12,13-dihydroxy-2,2,10-trimethyl-7-(3-methylbut-2-enyl)-3-oxatetracyclo[9.2.1.04,13.07,12]tetradeca-4,9-dien-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/88cbd2f0-85ac-11ee-b88e-57b4afa9bb2d.jpg "2D Structure of (1S,7R,11S,12R,13R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-12,13-dihydroxy-2,2,10-trimethyl-7-(3-methylbut-2-enyl)-3-oxatetracyclo[9.2.1.04,13.07,12]tetradeca-4,9-dien-6-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 94.79% | 85.30% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.44% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.43% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.46% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.43% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.49% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.36% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.64% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.31% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.38% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.53% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.22% | 85.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.88% | 96.90% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.27% | 85.00% |
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.
| Hypericum erectum |
| PubChem | 10917814 |
| LOTUS | LTS0204672 |
| wikiData | Q105138463 |