(12-Acetyloxy-7,9-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl) benzoate
| Internal ID | 394d51de-4d2e-4ce7-974d-a04f819d17ec |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | (12-acetyloxy-7,9-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl) benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H52O6/c1-21(2)25-14-17-35(5)26(25)15-19-37(7)29(35)20-28(43-23(4)39)32-36(6)18-16-27(40)22(3)30(36)31(41)33(38(32,37)8)44-34(42)24-12-10-9-11-13-24/h9-13,25-33,40-41H,1,3,14-20H2,2,4-8H3 |
| InChI Key | QLDNSKKNNPBZAH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H52O6 |
| Molecular Weight | 604.80 g/mol |
| Exact Mass | 604.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 7.90 |
| There are no found synonyms. |
![2D Structure of (12-Acetyloxy-7,9-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl) benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/4b193140-8448-11ee-a1d4-f7351321f895.jpg "2D Structure of (12-Acetyloxy-7,9-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl) benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.04% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.22% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.25% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.71% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.48% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.14% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.10% | 94.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.90% | 82.69% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.67% | 98.75% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.13% | 92.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.54% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.09% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.99% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.71% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.23% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.37% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.30% | 91.19% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.72% | 97.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.95% | 97.79% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.62% | 81.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.27% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.82% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.54% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.15% | 100.00% |
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.
| Eurycorymbus cavaleriei |
| PubChem | 75304284 |
| LOTUS | LTS0057887 |
| wikiData | Q105223495 |