(1R,3aR,5aS,5bR,9S,11aR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
| Internal ID | 2893af09-0d8a-4487-b3eb-d959402cb557 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3aR,5aS,5bR,9S,11aR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H52O/c1-20(2)21-10-14-27(5)18-19-31(9)29(7)16-11-22-26(3,4)24(32)13-15-28(22,6)23(29)12-17-30(31,8)25(21)27/h21-25,32H,1,10-19H2,2-9H3/t21-,22?,23?,24-,25?,27+,28-,29+,30+,31-/m0/s1 |
| InChI Key | OBPSJJZSNBBGAY-LFLJYNPASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H52O |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 10.30 |
| There are no found synonyms. |
![2D Structure of (1R,3aR,5aS,5bR,9S,11aR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol](https://plantaedb.com/storage/docs/compounds/2023/11/cee3e400-86db-11ee-8448-abe87d4f0ce9.jpg "2D Structure of (1R,3aR,5aS,5bR,9S,11aR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.61% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.61% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.81% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.23% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.86% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.88% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.82% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.34% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.29% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.82% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.94% | 94.75% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.59% | 98.99% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.42% | 96.43% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 83.34% | 95.42% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.86% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.23% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.50% | 92.97% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.47% | 97.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.01% | 98.10% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.73% | 99.43% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.07% | 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.
| Periploca laevigata |
| PubChem | 163067287 |
| LOTUS | LTS0078715 |
| wikiData | Q105189113 |