(1R,3aR,5aR,5bR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,13-diol
| Internal ID | d3c471c8-d8ec-4192-aac6-496ccf81d3ea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3aR,5aR,5bR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,13-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O2/c1-18(2)19-9-12-27(5)15-16-30(8)25(24(19)27)20(31)17-22-28(6)13-11-23(32)26(3,4)21(28)10-14-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20?,21?,22+,23-,24+,25+,27+,28-,29+,30+/m0/s1 |
| InChI Key | IFSVJQKNHRMDEF-ADFNIPSNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.50 |
| There are no found synonyms. |
![2D Structure of (1R,3aR,5aR,5bR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,13-diol](https://plantaedb.com/storage/docs/compounds/2023/11/8a999970-85f8-11ee-b44f-ebce8efcacd8.jpg "2D Structure of (1R,3aR,5aR,5bR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,13-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.00% | 82.69% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 92.37% | 95.42% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.55% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.71% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.24% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.87% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.83% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.76% | 92.86% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.63% | 85.30% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.34% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.29% | 98.10% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.25% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.43% | 96.43% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.13% | 96.95% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 83.48% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.23% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.77% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.63% | 96.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.52% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.99% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.57% | 96.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.36% | 95.38% |
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.
| There are no matching plants. |
| PubChem | 163185428 |
| LOTUS | LTS0099882 |
| wikiData | Q105112352 |