[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-6-methyl-5-methylidene-4,7-dioxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
| Internal ID | ef24204f-bff0-424c-a6ee-d2cc7fd1af79 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-6-methyl-5-methylidene-4,7-dioxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H46O7/c1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,16,18,20-21,24,26-28,30H,2,9-10,13-15,17H2,1,3-8H3/t18-,20-,21-,24-,26-,27-,28-,30+,31+,32-,33+,34-/m0/s1 |
| InChI Key | ULPOMODIEOQMFC-QDNFKKIJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H46O7 |
| Molecular Weight | 566.70 g/mol |
| Exact Mass | 566.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-6-methyl-5-methylidene-4,7-dioxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/56c8d820-876a-11ee-b3e4-21d20445ea21.jpg "2D Structure of [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-6-methyl-5-methylidene-4,7-dioxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.16% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.70% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.52% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.78% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.08% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.90% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.61% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.74% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.14% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.67% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.10% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.64% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.19% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.07% | 85.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.04% | 97.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.86% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.84% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.79% | 97.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.66% | 93.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.55% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.68% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.05% | 86.33% |
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.
| Neoboutonia melleri |
| PubChem | 57332098 |
| LOTUS | LTS0023863 |
| wikiData | Q105275264 |