(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
| Internal ID | fb4e3e75-8f92-4dde-be34-ade634babc82 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC5(C4C(CC5)C(=C)CO)C)C)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=C)CO |
| InChI | InChI=1S/C30H50O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24+,25+,27+,28-,29+,30+/m0/s1 |
| InChI Key | ZNUAKACHFYTNFX-ISZJTHHZSA-N |
| Popularity | 1 reference 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 | 8.60 |
| There are no found synonyms. |
![2D Structure of (1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol](https://plantaedb.com/storage/docs/compounds/2023/11/5163b730-8592-11ee-abe3-493cb9213e8e.jpg "2D Structure of (1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 93.66% | 96.01% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.88% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.11% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.98% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.52% | 94.45% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 90.22% | 95.42% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.24% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.53% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.42% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.40% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.30% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.85% | 92.94% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 87.30% | 97.64% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.23% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.62% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.12% | 98.10% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.91% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.50% | 98.95% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.86% | 85.49% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.69% | 96.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.42% | 91.03% |
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.
| Boswellia sacra |
| Daphne oleoides |
| PubChem | 76328398 |
| LOTUS | LTS0118515 |
| wikiData | Q105380221 |