(1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bR)-11a-(hydroxymethyl)-1-isopropenyl-3a,5a,5b,8,8-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
| Internal ID | 5c9681fd-6c87-45ad-bf6d-175bc92c5466 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bR)-11a-(hydroxymethyl)-3a,5a,5b,8,8-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O2/c1-19(2)20-10-13-27(5)16-17-28(6)21(25(20)27)8-9-23-29(28,7)14-11-22-26(3,4)24(32)12-15-30(22,23)18-31/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23-,24-,25+,27+,28+,29+,30+/m0/s1 |
| InChI Key | ZEUODJNSADRKJR-NNENYQEDSA-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 | 8.70 |
| (1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bR)-11a-(hydroxymethyl)-1-isopropenyl-3a,5a,5b,8,8-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol |
![2D Structure of (1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bR)-11a-(hydroxymethyl)-1-isopropenyl-3a,5a,5b,8,8-pentamethyl-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/2023/07/lupa-2029-ene-3beta25-diol.jpg "2D Structure of (1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bR)-11a-(hydroxymethyl)-1-isopropenyl-3a,5a,5b,8,8-pentamethyl-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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.81% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.78% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.36% | 96.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.76% | 97.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.70% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.44% | 92.94% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 91.25% | 95.42% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.89% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.11% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.97% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.81% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.49% | 98.95% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 86.20% | 96.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.44% | 95.38% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.32% | 92.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.07% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.88% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.70% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.36% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.23% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.29% | 90.17% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.07% | 97.64% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.26% | 97.50% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.90% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.70% | 100.00% |
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.
| Maytenus cuzcoina |
| PubChem | 11080732 |
| NPASS | NPC202540 |
| ChEMBL | CHEMBL3581946 |