3-[(1R,2S,4aS,4bR,6aS,10aS,10bS,12aS)-2-ethyl-6a-(hydroxymethyl)-2,4b,9,9,10b,12a-hexamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-1-yl]propanoic acid
Internal ID | cb309b0e-bf51-41ed-9f32-d91c48c18bec |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
IUPAC Name | 3-[(1R,2S,4aS,4bR,6aS,10aS,10bS,12aS)-2-ethyl-6a-(hydroxymethyl)-2,4b,9,9,10b,12a-hexamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-1-yl]propanoic acid |
SMILES (Canonical) | CCC1(CCC2C(C1CCC(=O)O)(CCC3(C2(CCC4(C3CC(CC4)(C)C)CO)C)C)C)C |
SMILES (Isomeric) | CC[C@]1(CC[C@H]2[C@]([C@@H]1CCC(=O)O)(CC[C@@]3([C@@]2(CC[C@@]4([C@H]3CC(CC4)(C)C)CO)C)C)C)C |
InChI | InChI=1S/C30H52O3/c1-8-26(4)12-11-22-27(5,21(26)9-10-24(32)33)14-15-29(7)23-19-25(2,3)13-17-30(23,20-31)18-16-28(22,29)6/h21-23,31H,8-20H2,1-7H3,(H,32,33)/t21-,22+,23+,26+,27+,28-,29+,30-/m1/s1 |
InChI Key | UEEAECPGUNVURR-ZSSNMGRVSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H52O3 |
Molecular Weight | 460.70 g/mol |
Exact Mass | 460.39164552 g/mol |
Topological Polar Surface Area (TPSA) | 57.50 Ų |
XlogP | 8.80 |
There are no found synonyms. |
![2D Structure of 3-[(1R,2S,4aS,4bR,6aS,10aS,10bS,12aS)-2-ethyl-6a-(hydroxymethyl)-2,4b,9,9,10b,12a-hexamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-1-yl]propanoic acid 2D Structure of 3-[(1R,2S,4aS,4bR,6aS,10aS,10bS,12aS)-2-ethyl-6a-(hydroxymethyl)-2,4b,9,9,10b,12a-hexamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-1-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/67d5fda0-8549-11ee-83ca-bb406a573e67.jpg)
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 | 97.30% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.23% | 97.25% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.74% | 96.38% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.74% | 90.17% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.77% | 96.61% |
CHEMBL220 | P22303 | Acetylcholinesterase | 91.46% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 90.44% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.65% | 97.09% |
CHEMBL2664 | P23526 | Adenosylhomocysteinase | 88.83% | 86.67% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.58% | 95.50% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.19% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.99% | 91.11% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.86% | 89.05% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.13% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.67% | 91.19% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.03% | 82.69% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.44% | 92.50% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.27% | 93.00% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.94% | 95.17% |
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.
Plenckia populnea |
PubChem | 163038839 |
LOTUS | LTS0170600 |
wikiData | Q105270829 |