(1S,2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
| Internal ID | d2d6c7db-aae7-43f8-a45d-fe1a73d310cd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | (1S,2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H54O7/c1-23-13-19-39(35(43)44)20-14-27-26(34(39)24(23)2)9-11-30-36(27,3)17-15-31-37(30,4)18-16-32(41)38(31,5)22-46-33(42)12-8-25-7-10-28(40)29(21-25)45-6/h7-10,12,21,23-24,27,30-32,34,40-41H,11,13-20,22H2,1-6H3,(H,43,44)/b12-8+/t23-,24+,27-,30+,31-,32+,34+,36+,37-,38-,39+/m1/s1 |
| InChI Key | MSZMBCCZDCLCSY-DRIICJFJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H54O7 |
| Molecular Weight | 634.80 g/mol |
| Exact Mass | 634.38695406 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 7.90 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f23a4740-8542-11ee-8ae3-1156ec7b38bf.jpg "2D Structure of (1S,2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid")
| 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 | 98.44% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.33% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.26% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.16% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.85% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.78% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.32% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.69% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.53% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.19% | 89.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.48% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.00% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.98% | 92.94% |
| CHEMBL5028 | O14672 | ADAM10 | 83.21% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.15% | 100.00% |
| CHEMBL3194 | P02766 | Transthyretin | 83.04% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.38% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.80% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.79% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.66% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.57% | 91.07% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.89% | 91.79% |
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.
| Stizophyllum riparium |
| PubChem | 44584520 |
| LOTUS | LTS0229129 |
| wikiData | Q105171542 |