[(1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,15R,16R,17R)-2,14,15,16-tetraacetyloxy-3,12-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl]methyl acetate
| Internal ID | d50fdefb-32af-47ed-bafd-8b3334e5efe6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,15R,16R,17R)-2,14,15,16-tetraacetyloxy-3,12-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl]methyl acetate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C(C3C(C(C=CC(=C2)COC(=O)C)O)(C(C(C(C34CO4)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O |
| SMILES (Isomeric) | C[C@H]1C(=O)O[C@@H]\2[C@@]1([C@H]([C@@H]3[C@@]([C@H](/C=C\C(=C2)\COC(=O)C)O)([C@H]([C@H]([C@H]([C@]34CO4)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O |
| InChI | InChI=1S/C30H38O15/c1-13-27(37)45-21-10-19(11-39-14(2)31)8-9-20(36)28(7)23(26(30(13,21)38)44-18(6)35)29(12-40-29)25(43-17(5)34)22(41-15(3)32)24(28)42-16(4)33/h8-10,13,20-26,36,38H,11-12H2,1-7H3/b9-8-,19-10+/t13-,20-,21-,22+,23+,24-,25+,26-,28+,29-,30-/m0/s1 |
| InChI Key | VHHJOKRKIJVREM-AJUMRYNNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O15 |
| Molecular Weight | 638.60 g/mol |
| Exact Mass | 638.22107050 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,15R,16R,17R)-2,14,15,16-tetraacetyloxy-3,12-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/46f898e0-8623-11ee-85a4-4129851c8fb1.jpg "2D Structure of [(1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,15R,16R,17R)-2,14,15,16-tetraacetyloxy-3,12-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl]methyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.21% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.41% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.70% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.91% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.54% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.27% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.60% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.31% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.18% | 94.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.94% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.31% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.30% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.82% | 97.28% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.85% | 90.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.64% | 94.42% |
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.
| There are no matching plants. |
| PubChem | 21726455 |
| LOTUS | LTS0090978 |
| wikiData | Q105286433 |