Methyl 2-[9-(acetyloxymethyl)-21-hydroxy-5,13,20-trimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate
| Internal ID | 58432990-c10a-471b-b590-d17689b4e282 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl 2-[9-(acetyloxymethyl)-21-hydroxy-5,13,20-trimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate |
| SMILES (Canonical) | CC1=C2CC3C(C4CC4C3(C5C2(C6C7=C(C5)C8CC8C7(C(C(=O)C6=C(C)C(=O)OC)O)C)OC1=O)C)COC(=O)C |
| SMILES (Isomeric) | CC1=C2CC3C(C4CC4C3(C5C2(C6C7=C(C5)C8CC8C7(C(C(=O)C6=C(C)C(=O)OC)O)C)OC1=O)C)COC(=O)C |
| InChI | InChI=1S/C33H38O8/c1-12-19-10-22-18(11-40-14(3)34)16-8-20(16)31(22,4)23-9-17-15-7-21(15)32(5)25(17)26(33(19,23)41-30(12)38)24(27(35)28(32)36)13(2)29(37)39-6/h15-16,18,20-23,26,28,36H,7-11H2,1-6H3 |
| InChI Key | CBDKFNUQVOMQJR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H38O8 |
| Molecular Weight | 562.60 g/mol |
| Exact Mass | 562.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[9-(acetyloxymethyl)-21-hydroxy-5,13,20-trimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2f6a4610-84c3-11ee-8a1c-e594e8d7a292.jpg "2D Structure of Methyl 2-[9-(acetyloxymethyl)-21-hydroxy-5,13,20-trimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate")
| 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 | 99.59% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.52% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.67% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.37% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.01% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.80% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.41% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.29% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.94% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.00% | 97.79% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.65% | 96.39% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.52% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.35% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.11% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.20% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.07% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.29% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.64% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.80% | 96.90% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.26% | 95.93% |
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.
| Chloranthus spicatus |
| Piper montealegreanum |
| Sarcandra glabra |
| PubChem | 162979065 |
| LOTUS | LTS0062332 |
| wikiData | Q105188625 |