(1R,3aR,5S,5aR,5bR,7aR,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-5,9-diol
| Internal ID | 7bbdd7f4-3cef-4f37-a196-ff632a6315af |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3aR,5S,5aR,5bR,7aR,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-5,9-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O2/c1-18(2)19-11-14-27(5)17-24(32)30(8)20(25(19)27)9-10-22-28(6)15-13-23(31)26(3,4)21(28)12-16-29(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 | LDXYVHVIONPLOC-YAPIBXRCSA-N |
| Popularity | 3 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,5S,5aR,5bR,7aR,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-5,9-diol](https://plantaedb.com/storage/docs/compounds/2023/11/8e6dafc0-84af-11ee-a319-779ff9330bb3.jpg "2D Structure of (1R,3aR,5S,5aR,5bR,7aR,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-5,9-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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.13% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.73% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.32% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.03% | 90.17% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 91.24% | 95.42% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.98% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.29% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.99% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.13% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.83% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.60% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.11% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.68% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.55% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.51% | 92.86% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.42% | 98.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.30% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.91% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.45% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.08% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.07% | 95.38% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.90% | 99.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.48% | 97.93% |
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.
| Phyllanthus flexuosus |
| Salacia chinensis |
| PubChem | 162916576 |
| LOTUS | LTS0101056 |
| wikiData | Q105150438 |