(1R,4aR,5S,8aR)-5-[2-[(1R,2S,7S,8R,9R,13S)-8,15-dihydroxy-2,6,6,12-tetramethyl-14,17-dioxo-16-propan-2-yl-13-tetracyclo[7.4.4.01,9.02,7]heptadeca-11,15-dienyl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Internal ID | 52321891-2443-4558-958d-d352509213c4 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (1R,4aR,5S,8aR)-5-[2-[(1R,2S,7S,8R,9R,13S)-8,15-dihydroxy-2,6,6,12-tetramethyl-14,17-dioxo-16-propan-2-yl-13-tetracyclo[7.4.4.01,9.02,7]heptadeca-11,15-dienyl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
SMILES (Canonical) | CC1=CCC23C(C4C(CCCC4(C2(C1CCC5C(=C)CCC6C5(CCCC6(C)C(=O)O)C)C(=O)C(=C(C3=O)C(C)C)O)C)(C)C)O |
SMILES (Isomeric) | CC1=CC[C@]23[C@@H]([C@@H]4[C@@]([C@@]2([C@H]1CC[C@H]5C(=C)CC[C@@H]6[C@@]5(CCC[C@@]6(C)C(=O)O)C)C(=O)C(=C(C3=O)C(C)C)O)(CCCC4(C)C)C)O |
InChI | InChI=1S/C40H58O6/c1-22(2)28-29(41)32(43)40-26(14-13-25-23(3)12-15-27-36(25,7)18-11-19-37(27,8)34(45)46)24(4)16-21-39(40,31(28)42)33(44)30-35(5,6)17-10-20-38(30,40)9/h16,22,25-27,30,33,41,44H,3,10-15,17-21H2,1-2,4-9H3,(H,45,46)/t25-,26-,27+,30-,33+,36+,37+,38-,39-,40+/m0/s1 |
InChI Key | YWPVNUYDOLAHPP-QXRJCNIPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C40H58O6 |
Molecular Weight | 634.90 g/mol |
Exact Mass | 634.42333957 g/mol |
Topological Polar Surface Area (TPSA) | 112.00 Ų |
XlogP | 8.10 |
There are no found synonyms. |
![2D Structure of (1R,4aR,5S,8aR)-5-[2-[(1R,2S,7S,8R,9R,13S)-8,15-dihydroxy-2,6,6,12-tetramethyl-14,17-dioxo-16-propan-2-yl-13-tetracyclo[7.4.4.01,9.02,7]heptadeca-11,15-dienyl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 2D Structure of (1R,4aR,5S,8aR)-5-[2-[(1R,2S,7S,8R,9R,13S)-8,15-dihydroxy-2,6,6,12-tetramethyl-14,17-dioxo-16-propan-2-yl-13-tetracyclo[7.4.4.01,9.02,7]heptadeca-11,15-dienyl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e292c8d0-8658-11ee-ac8d-85215c839d29.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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.71% | 97.25% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.61% | 83.82% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 95.65% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.10% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.99% | 95.56% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.87% | 90.71% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.25% | 93.03% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.19% | 96.47% |
CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 84.08% | 91.79% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.07% | 99.23% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.94% | 100.00% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.92% | 93.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.82% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.58% | 95.89% |
CHEMBL233 | P35372 | Mu opioid receptor | 83.42% | 97.93% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.65% | 91.19% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.45% | 91.07% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.27% | 97.09% |
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.
Taiwania cryptomerioides |
PubChem | 163193815 |
LOTUS | LTS0073393 |
wikiData | Q105367019 |