(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]chrysen-9-yl) 3-(4-hydroxyphenyl)prop-2-enoate
Internal ID | ac48bba1-b814-4164-b592-bb61aaefe7c3 |
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]chrysen-9-yl) 3-(4-hydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C |
SMILES (Isomeric) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C |
InChI | InChI=1S/C39H56O3/c1-25(2)28-17-20-36(5)23-24-38(7)29(34(28)36)14-15-31-37(6)21-19-32(35(3,4)30(37)18-22-39(31,38)8)42-33(41)16-11-26-9-12-27(40)13-10-26/h9-13,16,28-32,34,40H,1,14-15,17-24H2,2-8H3 |
InChI Key | LUJLGKGMUFEQQU-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C39H56O3 |
Molecular Weight | 572.90 g/mol |
Exact Mass | 572.42294564 g/mol |
Topological Polar Surface Area (TPSA) | 46.50 Ų |
XlogP | 12.20 |
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]chrysen-9-yl) 3-(4-hydroxyphenyl)prop-2-enoate 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]chrysen-9-yl) 3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/26896780-8598-11ee-ab09-2f1802086baa.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 |
---|---|---|---|---|
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.01% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.27% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.33% | 96.09% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 92.91% | 97.64% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.88% | 86.33% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.96% | 92.94% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.19% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.41% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 89.37% | 98.95% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.36% | 95.89% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.14% | 94.75% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.42% | 100.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.03% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.34% | 89.00% |
CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.27% | 90.93% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.77% | 94.97% |
CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.67% | 96.09% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.64% | 91.19% |
CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 82.18% | 83.65% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.89% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.71% | 95.89% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.79% | 97.33% |
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.
Acacia trineura |
Bruguiera cylindrica |
Bruguiera parviflora |
Ceriops decandra |
Ceriops tagal |
Diospyros maritima |
PubChem | 73107757 |
LOTUS | LTS0126668 |
wikiData | Q105157475 |