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]chrysene-9,11,12-triol
| Internal ID | 8a1a6945-7081-4c5f-9723-501e8493f0f9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 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]chrysene-9,11,12-triol |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CC(C4C(C3(CC2)C)(CCC5C4(C(CC(C5(C)C)O)O)C)C)O)C |
| SMILES (Isomeric) | CC(=C)C1CCC2(C1C3CC(C4C(C3(CC2)C)(CCC5C4(C(CC(C5(C)C)O)O)C)C)O)C |
| InChI | InChI=1S/C30H50O3/c1-17(2)18-9-11-27(5)13-14-28(6)19(24(18)27)15-20(31)25-29(28,7)12-10-21-26(3,4)22(32)16-23(33)30(21,25)8/h18-25,31-33H,1,9-16H2,2-8H3 |
| InChI Key | ZTOJWRKUTVFORP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 7.60 |
| There are no found synonyms. |
![2D Structure of 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]chrysene-9,11,12-triol](https://plantaedb.com/storage/docs/compounds/2023/11/b42af2a0-85b6-11ee-9d83-575f1c7c9109.jpg "2D Structure of 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]chrysene-9,11,12-triol")
| 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 | 96.60% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.99% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.97% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.99% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.78% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.17% | 97.79% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.76% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.35% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.18% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.07% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.86% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.61% | 95.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.53% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.73% | 91.11% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.67% | 97.64% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.87% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.94% | 96.43% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.03% | 95.58% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.25% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.18% | 89.05% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.81% | 96.95% |
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.
| Ixeridium gracile |
| Nepeta hindostana |
| PubChem | 75069370 |
| LOTUS | LTS0257146 |
| wikiData | Q105383066 |