[(1R,3aR,5aR,5bR,7aR,9S,11aR,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]chrysen-9-yl] 2-hydroxy-3-(1-hydroxynonadecoxy)propanoate
| Internal ID | 2ca11833-701e-44c0-9d58-653a489bc4f4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1R,3aR,5aR,5bR,7aR,9S,11aR,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]chrysen-9-yl] 2-hydroxy-3-(1-hydroxynonadecoxy)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H92O5/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-45(54)56-37-41(53)47(55)57-44-31-33-50(7)42(48(44,4)5)30-34-52(9)43(50)28-27-40-46-39(38(2)3)29-32-49(46,6)35-36-51(40,52)8/h39-46,53-54H,2,10-37H2,1,3-9H3/t39-,40+,41?,42-,43+,44-,45?,46+,49+,50-,51+,52+/m0/s1 |
| InChI Key | VAYVSQURRUAKLA-GPGLTNOESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C52H92O5 |
| Molecular Weight | 797.30 g/mol |
| Exact Mass | 796.69447603 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 18.50 |
| There are no found synonyms. |
![2D Structure of [(1R,3aR,5aR,5bR,7aR,9S,11aR,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]chrysen-9-yl] 2-hydroxy-3-(1-hydroxynonadecoxy)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/16c1a490-8844-11ee-a41a-b17341f204dd.jpg "2D Structure of [(1R,3aR,5aR,5bR,7aR,9S,11aR,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]chrysen-9-yl] 2-hydroxy-3-(1-hydroxynonadecoxy)propanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.11% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.07% | 97.25% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.88% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.49% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.34% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.88% | 97.29% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.05% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.76% | 82.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.29% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 93.19% | 89.76% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.14% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.38% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.71% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.36% | 99.17% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 89.75% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.12% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.92% | 96.38% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.41% | 98.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.09% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.45% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.14% | 97.09% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.84% | 82.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.63% | 97.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 86.32% | 95.36% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.77% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.49% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.41% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.34% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.12% | 96.47% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.09% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.83% | 92.88% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 83.71% | 99.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.55% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.51% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.05% | 90.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.72% | 96.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.70% | 94.75% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.52% | 87.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.51% | 92.97% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.29% | 97.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.08% | 89.05% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.57% | 96.95% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.35% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.35% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.32% | 94.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.54% | 91.81% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.10% | 96.25% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.03% | 89.50% |
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.
| Holarrhena floribunda |
| PubChem | 44566237 |
| LOTUS | LTS0125350 |
| wikiData | Q105283101 |