(3S,4R,4aR,6aS,6aS,6bR,8aS,12aS,14aS,14bR)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
| Internal ID | 9b1fb866-f0cd-45e2-8e7a-20853c711610 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,4R,4aR,6aS,6aS,6bR,8aS,12aS,14aS,14bR)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol |
| SMILES (Canonical) | CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)CO)C)C)C)C)O |
| SMILES (Isomeric) | C[C@H]1[C@H](CC[C@H]2[C@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)C)C)O |
| InChI | InChI=1S/C30H52O2/c1-20-21(32)8-9-22-26(20,4)11-10-23-27(22,5)13-14-29(7)24-18-25(2,3)12-16-30(24,19-31)17-15-28(23,29)6/h20-24,31-32H,8-19H2,1-7H3/t20-,21-,22-,23-,24-,26-,27-,28+,29-,30+/m0/s1 |
| InChI Key | HYPXUVMKBGUPSL-KSLPLGTISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O2 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.50 |
| There are no found synonyms. |
| 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 | 96.09% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.34% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.05% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.53% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.61% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.46% | 96.38% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 88.22% | 86.67% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.75% | 96.61% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.64% | 89.05% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.99% | 95.92% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.68% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.97% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.06% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.75% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.87% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 82.57% | 96.01% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.73% | 97.64% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.58% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.07% | 93.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.77% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.48% | 94.75% |
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.
| Pachysandra terminalis |
| PubChem | 162979967 |
| LOTUS | LTS0226339 |
| wikiData | Q105035411 |