[1,3-Diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-phenylprop-2-enoate
Internal ID | e0a89d09-2ae6-4197-a173-1f8ecf091ff8 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
IUPAC Name | [1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-phenylprop-2-enoate |
SMILES (Canonical) | CC1CC(C23C(C1(C)CC=C(C)C=C)CC(C=C2C(OC3OC(=O)C)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)O |
SMILES (Isomeric) | CC1CC(C23C(C1(C)CC=C(C)C=C)CC(C=C2C(OC3OC(=O)C)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)O |
InChI | InChI=1S/C33H40O8/c1-7-20(2)15-16-32(6)21(3)17-28(36)33-26(30(38-22(4)34)41-31(33)39-23(5)35)18-25(19-27(32)33)40-29(37)14-13-24-11-9-8-10-12-24/h7-15,18,21,25,27-28,30-31,36H,1,16-17,19H2,2-6H3 |
InChI Key | KMQGWLRBSADAJN-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C33H40O8 |
Molecular Weight | 564.70 g/mol |
Exact Mass | 564.27231823 g/mol |
Topological Polar Surface Area (TPSA) | 108.00 Ų |
XlogP | 5.70 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.01% | 86.33% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.56% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.81% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 94.35% | 98.95% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.48% | 90.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.14% | 95.56% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.78% | 96.95% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.78% | 96.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.40% | 89.00% |
CHEMBL5028 | O14672 | ADAM10 | 87.79% | 97.50% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.09% | 95.50% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.88% | 94.62% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.09% | 94.45% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.63% | 94.73% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.74% | 94.08% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.40% | 97.09% |
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.
Gaillardia coahuilensis |
Gaillardia pulchella |
PubChem | 162881233 |
LOTUS | LTS0238115 |
wikiData | Q105361457 |