(2E)-6-[(3S,3aR,5aS,6S,7S,9aR,9bR)-6-(3-methoxy-3-oxopropyl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-3-yl]-2-methylhepta-2,6-dienoic acid
| Internal ID | 5c9d9a27-8586-4335-8387-a52ea05f8b9d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (2E)-6-[(3S,3aR,5aS,6S,7S,9aR,9bR)-6-(3-methoxy-3-oxopropyl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-3-yl]-2-methylhepta-2,6-dienoic acid |
| SMILES (Canonical) | CC(=C)C1CCC2(C(C1(C)CCC(=O)OC)CCC3C2(CCC3C(=C)CCC=C(C)C(=O)O)C)C |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@@]2([C@H]([C@@]1(C)CCC(=O)OC)CC[C@H]3[C@]2(CC[C@@H]3C(=C)CC/C=C(\C)/C(=O)O)C)C |
| InChI | InChI=1S/C31H48O4/c1-20(2)24-15-19-31(7)26(29(24,5)17-16-27(32)35-8)13-12-25-23(14-18-30(25,31)6)21(3)10-9-11-22(4)28(33)34/h11,23-26H,1,3,9-10,12-19H2,2,4-8H3,(H,33,34)/b22-11+/t23-,24+,25-,26+,29+,30-,31-/m1/s1 |
| InChI Key | FCJMSYBZNPUJID-XSDUFFGSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O4 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 9.00 |
| There are no found synonyms. |
![2D Structure of (2E)-6-[(3S,3aR,5aS,6S,7S,9aR,9bR)-6-(3-methoxy-3-oxopropyl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-3-yl]-2-methylhepta-2,6-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/76425e00-8622-11ee-8077-258cadc672ec.jpg "2D Structure of (2E)-6-[(3S,3aR,5aS,6S,7S,9aR,9bR)-6-(3-methoxy-3-oxopropyl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-3-yl]-2-methylhepta-2,6-dienoic 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 | 98.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.57% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.26% | 97.93% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.57% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.56% | 94.45% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 90.15% | 97.53% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.61% | 96.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.78% | 95.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.72% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.96% | 96.61% |
| CHEMBL240 | Q12809 | HERG | 86.06% | 89.76% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.67% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.09% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.52% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.02% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.33% | 97.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.23% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.97% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.63% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.30% | 96.38% |
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.
| Alnus japonica |
| PubChem | 162984974 |
| LOTUS | LTS0152788 |
| wikiData | Q104993174 |