[10,13-dimethyl-17-[5-(3-methyl-2-propan-2-yloxiran-2-yl)-2-oxooxolan-3-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
Internal ID | 812c7ed6-e2f5-4522-bbd0-591ab265ae6f |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [10,13-dimethyl-17-[5-(3-methyl-2-propan-2-yloxiran-2-yl)-2-oxooxolan-3-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate |
SMILES (Canonical) | CC1C(O1)(C2CC(C(=O)O2)C3C(CC4C3(CC=C5C4=CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC(=O)C)C(C)C |
SMILES (Isomeric) | CC1C(O1)(C2CC(C(=O)O2)C3C(CC4C3(CC=C5C4=CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC(=O)C)C(C)C |
InChI | InChI=1S/C37H54O11/c1-17(2)37(18(3)48-37)28-14-23(33(43)47-28)29-26(44-19(4)39)15-25-22-8-7-20-13-21(9-11-35(20,5)24(22)10-12-36(25,29)6)45-34-32(42)31(41)30(40)27(16-38)46-34/h8,10,17-18,20-21,23,25-32,34,38,40-42H,7,9,11-16H2,1-6H3 |
InChI Key | WAXAHNGSKKBSRW-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H54O11 |
Molecular Weight | 674.80 g/mol |
Exact Mass | 674.36661253 g/mol |
Topological Polar Surface Area (TPSA) | 165.00 Ų |
XlogP | 2.90 |
There are no found synonyms. |
![2D Structure of [10,13-dimethyl-17-[5-(3-methyl-2-propan-2-yloxiran-2-yl)-2-oxooxolan-3-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate 2D Structure of [10,13-dimethyl-17-[5-(3-methyl-2-propan-2-yloxiran-2-yl)-2-oxooxolan-3-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/674de180-8744-11ee-9da7-1746b9c63136.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 | 99.50% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 96.91% | 94.23% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.41% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.55% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.76% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 93.20% | 98.95% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.45% | 94.08% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.38% | 85.14% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.27% | 96.61% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.00% | 89.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.97% | 96.21% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.95% | 95.89% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.21% | 95.89% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.64% | 94.62% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.45% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.27% | 100.00% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.45% | 93.56% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 86.43% | 94.97% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.34% | 92.50% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.42% | 96.77% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.84% | 96.47% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.77% | 97.14% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 83.76% | 97.79% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.78% | 91.07% |
CHEMBL237 | P41145 | Kappa opioid receptor | 82.51% | 98.10% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.39% | 90.08% |
CHEMBL5028 | O14672 | ADAM10 | 81.96% | 97.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.62% | 91.19% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.45% | 100.00% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.69% | 95.71% |
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.
Gymnanthemum amygdalinum |
PubChem | 163044293 |
LOTUS | LTS0171992 |
wikiData | Q105300502 |