(2Z)-2-[3-[(3aR,4S,9S,9aR)-1,8,9-trihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid
| Internal ID | 95cdfe63-f3b0-4683-9b2d-6f1b6670f3b3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2Z)-2-[3-[(3aR,4S,9S,9aR)-1,8,9-trihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36O7/c1-14(2)8-6-9-16(25(32)33)10-7-12-26(4)17-11-13-27(5,34)19(17)23(30)18-20(26)24(31)22(29)15(3)21(18)28/h8,10,17,19,23,28,30,34H,6-7,9,11-13H2,1-5H3,(H,32,33)/b16-10-/t17-,19-,23-,26+,27?/m1/s1 |
| InChI Key | VEDHTPZUNFZLHZ-FJZITDFESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H36O7 |
| Molecular Weight | 472.60 g/mol |
| Exact Mass | 472.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.80 |
| (2Z)-2-[3-[(3aR,4S,9S,9aR)-1,8,9-trihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid |
![2D Structure of (2Z)-2-[3-[(3aR,4S,9S,9aR)-1,8,9-trihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8b02db20-861b-11ee-97d7-ddfd5a52f08c.jpg "2D Structure of (2Z)-2-[3-[(3aR,4S,9S,9aR)-1,8,9-trihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid")
| 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 | 92.57% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.71% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.94% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.87% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.32% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.86% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.82% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.28% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.07% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.80% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.43% | 93.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.40% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.49% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.34% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.61% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.41% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.23% | 90.08% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.74% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.36% | 90.17% |
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.
| Pycnanthus angolensis |
| PubChem | 6918351 |
| LOTUS | LTS0087595 |
| wikiData | Q105284521 |