(1R,3aR,5aR,5bR,6S,7aR,9S,11aS,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-6,9-diol
| Internal ID | 509ca408-428d-4852-8a6e-384900eed433 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3aR,5aR,5bR,6S,7aR,9S,11aS,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-6,9-diol |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CC(C4(C3(CC2)C)C)O)(C)C)O)C)C |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5C[C@@H]([C@]4([C@@]3(CC2)C)C)O)(C)C)O)C)C |
| InChI | InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(25(19)27)9-10-21-28(6)14-12-23(31)26(3,4)22(28)17-24(32)30(21,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23-,24-,25+,27+,28+,29+,30-/m0/s1 |
| InChI Key | PJBFZQDIPOPUJJ-AULKONHESA-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,6S,7aR,9S,11aS,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-6,9-diol](https://plantaedb.com/storage/docs/compounds/2023/11/0b6ee030-8540-11ee-92b0-85827c00953e.jpg "2D Structure of (1R,3aR,5aR,5bR,6S,7aR,9S,11aS,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-6,9-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 |
|---|---|---|---|---|
| CHEMBL206 | P03372 | Estrogen receptor alpha | 94.50% | 97.64% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.79% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.78% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.70% | 95.58% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.33% | 97.79% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 90.83% | 95.42% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.75% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.37% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.35% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.79% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.60% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.44% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.33% | 95.38% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.12% | 97.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.82% | 82.69% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.32% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.54% | 95.89% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.48% | 98.99% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.45% | 92.86% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.36% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.56% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.46% | 98.95% |
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.
| Celastrus hindsii |
| Cucumis melo |
| Salvia pratensis |
| PubChem | 21672679 |
| LOTUS | LTS0107578 |
| wikiData | Q104389591 |