(2S,5S)-2-[(3S,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-ene-2,5-diol
| Internal ID | f7257fb9-3eae-4f00-952d-9e47e57ba0dc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,5S)-2-[(3S,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-ene-2,5-diol |
| SMILES (Canonical) | CC(=C)C(CCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C)O)O |
| SMILES (Isomeric) | CC(=C)[C@H](CC[C@@](C)([C@H]1CC[C@]2([C@H]1CC[C@@H]3[C@@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)O |
| InChI | InChI=1S/C30H52O3/c1-19(2)22(31)12-18-30(8,33)21-11-16-28(6)20(21)9-10-24-27(5)15-14-25(32)26(3,4)23(27)13-17-29(24,28)7/h20-25,31-33H,1,9-18H2,2-8H3/t20-,21-,22-,23-,24-,25-,27-,28-,29-,30-/m0/s1 |
| InChI Key | AOXTVVMIAYODJX-ACCIQSHXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H52O3 |
| Molecular Weight | 460.70 g/mol |
| Exact Mass | 460.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 7.60 |
| There are no found synonyms. |
![2D Structure of (2S,5S)-2-[(3S,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-ene-2,5-diol](https://plantaedb.com/storage/docs/compounds/2023/11/20f80a10-869a-11ee-9874-15e258657c5c.jpg "2D Structure of (2S,5S)-2-[(3S,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-ene-2,5-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.66% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.69% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.14% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.63% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.43% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.77% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.51% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.22% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.19% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.96% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.43% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 83.58% | 97.64% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.47% | 100.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 82.02% | 94.01% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.99% | 85.31% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.68% | 98.10% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.05% | 89.05% |
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.
| Leucas cephalotes |
| PubChem | 101412157 |
| LOTUS | LTS0071534 |
| wikiData | Q104916046 |