[(3R,3aR,5aR,5bR,6R,7S,7aS,9S,11aR,11bS,13aR,13bS)-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] 4-hydroxybenzoate
| Internal ID | 3c8665be-e251-4b72-86b5-b67d620eb689 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids |
| IUPAC Name | [(3R,3aR,5aR,5bR,6R,7S,7aS,9S,11aR,11bS,13aR,13bS)-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] 4-hydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H50O5/c1-20(2)24-14-17-33(4)25(24)15-19-35(6)27(33)12-13-28-34(5)18-16-26(38)21(3)29(34)30(39)31(36(28,35)7)41-32(40)22-8-10-23(37)11-9-22/h8-11,24-31,37-39H,1,3,12-19H2,2,4-7H3/t24-,25+,26-,27+,28-,29-,30-,31-,33-,34+,35+,36-/m0/s1 |
| InChI Key | FKBMDXDGRZSAQH-BAVCCPPKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H50O5 |
| Molecular Weight | 562.80 g/mol |
| Exact Mass | 562.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 8.30 |
| There are no found synonyms. |
![2D Structure of [(3R,3aR,5aR,5bR,6R,7S,7aS,9S,11aR,11bS,13aR,13bS)-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] 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/c851e050-860b-11ee-9232-31843b093cc8.jpg "2D Structure of [(3R,3aR,5aR,5bR,6R,7S,7aS,9S,11aR,11bS,13aR,13bS)-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] 4-hydroxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.46% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.73% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.55% | 97.79% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.10% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.77% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.40% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.71% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.74% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.28% | 92.94% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.31% | 94.97% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.62% | 97.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.60% | 93.10% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.83% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.42% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.19% | 97.33% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.89% | 92.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.57% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.20% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.87% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.21% | 90.00% |
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.
| Diatenopteryx sorbifolia |
| PubChem | 163190174 |
| LOTUS | LTS0079948 |
| wikiData | Q104996481 |