(4aR,5S,6R,8aS)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
Internal ID | 7f75d425-80f1-4af6-a595-6e9baa4cd726 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
IUPAC Name | (4aR,5S,6R,8aS)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
SMILES (Canonical) | CC1CCC2(C(C1(C)CCC(=CC(=O)O)C)CCC=C2C(=O)O)C |
SMILES (Isomeric) | C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)O)/C)CCC=C2C(=O)O)C |
InChI | InChI=1S/C20H30O4/c1-13(12-17(21)22)8-10-19(3)14(2)9-11-20(4)15(18(23)24)6-5-7-16(19)20/h6,12,14,16H,5,7-11H2,1-4H3,(H,21,22)(H,23,24)/b13-12+/t14-,16-,19+,20-/m1/s1 |
InChI Key | FMWSHZRIJXQMOO-FHXMSOPHSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C20H30O4 |
Molecular Weight | 334.40 g/mol |
Exact Mass | 334.21440943 g/mol |
Topological Polar Surface Area (TPSA) | 74.60 Ų |
XlogP | 5.50 |
DTXSID301102763 |
51014-28-9 |
(4aR,5S,6R,8aS)-5-[(3E)-4-Carboxy-3-methyl-3-buten-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-5,6,8a-trimethyl-1-naphthalenecarboxylic acid |
![2D Structure of (4aR,5S,6R,8aS)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid 2D Structure of (4aR,5S,6R,8aS)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b89036e0-84c8-11ee-9c3f-5313e5af32fe.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.16% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.18% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.32% | 97.25% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.37% | 83.82% |
CHEMBL2581 | P07339 | Cathepsin D | 86.86% | 98.95% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.85% | 93.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.35% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.73% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.24% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.51% | 94.45% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.12% | 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.
Croton schiedeanus |
Haplopappus foliosus |
PubChem | 102117108 |
LOTUS | LTS0078869 |
wikiData | Q104399329 |