Methyl 2-[16-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
Internal ID | 263fed89-b4f8-4adc-abf7-1adecee61d32 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | methyl 2-[16-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate |
SMILES (Canonical) | CC(=CCCC(C1C(CC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)CO)C)C)C)O)C(=O)OC)C |
SMILES (Isomeric) | CC(=CCCC(C1C(CC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)CO)C)C)C)O)C(=O)OC)C |
InChI | InChI=1S/C31H48O5/c1-19(2)9-8-10-20(27(35)36-7)26-23(33)17-31(6)22-11-12-24-28(3,21(22)13-16-30(26,31)5)15-14-25(34)29(24,4)18-32/h9,11,20-21,23-24,26,32-33H,8,10,12-18H2,1-7H3 |
InChI Key | FFLSZDBIGTWQDR-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C31H48O5 |
Molecular Weight | 500.70 g/mol |
Exact Mass | 500.35017463 g/mol |
Topological Polar Surface Area (TPSA) | 83.80 Ų |
XlogP | 5.80 |
There are no found synonyms. |
![2D Structure of Methyl 2-[16-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate 2D Structure of Methyl 2-[16-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/1a7bb340-86f2-11ee-9db0-d51fa89c4b99.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 | 98.07% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.27% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.05% | 94.45% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.17% | 82.69% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.03% | 94.75% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.79% | 97.09% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.13% | 91.07% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.99% | 97.25% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.93% | 90.17% |
CHEMBL2581 | P07339 | Cathepsin D | 88.53% | 98.95% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.08% | 91.19% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.33% | 92.62% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.74% | 100.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.31% | 94.33% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.40% | 90.71% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.39% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.64% | 95.56% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.75% | 95.50% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.23% | 97.50% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.10% | 99.17% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.86% | 91.24% |
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.
Melia azedarach |
PubChem | 75149352 |
LOTUS | LTS0265304 |
wikiData | Q104994535 |