(E,6R)-6-[(1'S,3R,5aR,9aR,9bS)-1',3',6,6,9a-pentamethyl-7-oxospiro[2,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-cyclopent-3-ene]-1'-yl]-2-methyl-4-oxohept-2-enoic acid
| Internal ID | 92ef9f71-3e16-4b6f-9818-4a4b925d144a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (E,6R)-6-[(1'S,3R,5aR,9aR,9bS)-1',3',6,6,9a-pentamethyl-7-oxospiro[2,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-cyclopent-3-ene]-1'-yl]-2-methyl-4-oxohept-2-enoic acid |
| SMILES (Canonical) | CC1=CCC(C12CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)(C)C(C)CC(=O)C=C(C)C(=O)O |
| SMILES (Isomeric) | CC1=CC[C@@]([C@@]12CC[C@@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)(C)[C@H](C)CC(=O)/C=C(\C)/C(=O)O |
| InChI | InChI=1S/C30H42O4/c1-18(26(33)34)16-21(31)17-20(3)29(7)14-10-19(2)30(29)15-11-22-23(30)8-9-24-27(4,5)25(32)12-13-28(22,24)6/h8,10,16,20,22,24H,9,11-15,17H2,1-7H3,(H,33,34)/b18-16+/t20-,22-,24+,28-,29+,30+/m1/s1 |
| InChI Key | VMZNMXZCZBGFNO-XVCIYZTCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O4 |
| Molecular Weight | 466.70 g/mol |
| Exact Mass | 466.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of (E,6R)-6-[(1'S,3R,5aR,9aR,9bS)-1',3',6,6,9a-pentamethyl-7-oxospiro[2,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-cyclopent-3-ene]-1'-yl]-2-methyl-4-oxohept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e4983410-86bc-11ee-840f-ab8f199d5dc9.jpg "2D Structure of (E,6R)-6-[(1'S,3R,5aR,9aR,9bS)-1',3',6,6,9a-pentamethyl-7-oxospiro[2,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-cyclopent-3-ene]-1'-yl]-2-methyl-4-oxohept-2-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 | 96.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.38% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.95% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.29% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.26% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.19% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.67% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.65% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.77% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.56% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.76% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.42% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.15% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.97% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.73% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.83% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.97% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.86% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.04% | 93.56% |
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.
| Abies mariesii |
| PubChem | 20055679 |
| LOTUS | LTS0210350 |
| wikiData | Q105289438 |