[(3S,5R,6S,8R,9R,10R,13S,14R,17S)-6-hydroxy-17-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Internal ID | d111ca8a-4a2c-4382-a642-bfcf91ab3465 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [(3S,5R,6S,8R,9R,10R,13S,14R,17S)-6-hydroxy-17-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
SMILES (Canonical) | CC(=CCCC(C)(C1CCC2(C1CCC3C2(CC(C4C3(CCC(C4(C)C)OC(=O)C)C)O)C)C)O)COC5C(C(C(C(O5)OC)O)O)O |
SMILES (Isomeric) | C/C(=C\CC[C@@](C)([C@H]1CC[C@@]2([C@H]1CC[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)O)C)C)O)/CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)OC)O)O)O |
InChI | InChI=1S/C38H64O10/c1-21(20-46-33-30(43)28(41)29(42)32(45-9)48-33)11-10-16-38(8,44)24-14-18-36(6)23(24)12-13-26-35(5)17-15-27(47-22(2)39)34(3,4)31(35)25(40)19-37(26,36)7/h11,23-33,40-44H,10,12-20H2,1-9H3/b21-11+/t23-,24-,25-,26+,27-,28-,29-,30+,31-,32-,33+,35+,36+,37+,38-/m0/s1 |
InChI Key | WUKFJZAEWTURTE-XYVYNYJPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H64O10 |
Molecular Weight | 680.90 g/mol |
Exact Mass | 680.44994823 g/mol |
Topological Polar Surface Area (TPSA) | 155.00 Ų |
XlogP | 5.00 |
There are no found synonyms. |
![2D Structure of [(3S,5R,6S,8R,9R,10R,13S,14R,17S)-6-hydroxy-17-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 2D Structure of [(3S,5R,6S,8R,9R,10R,13S,14R,17S)-6-hydroxy-17-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/dca5d570-8725-11ee-b52a-4777dda6a85c.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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.35% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.11% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.23% | 85.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.47% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.86% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.67% | 97.09% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.50% | 85.31% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.31% | 95.89% |
CHEMBL204 | P00734 | Thrombin | 89.40% | 96.01% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.11% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.60% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 86.38% | 98.95% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.09% | 96.61% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.30% | 92.62% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.63% | 89.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.46% | 97.14% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.67% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.27% | 89.00% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.89% | 97.28% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.37% | 95.56% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.54% | 100.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.50% | 94.33% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.22% | 100.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.54% | 91.07% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.28% | 99.17% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.01% | 89.05% |
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.
Hedera rhombea |
PubChem | 162945528 |
LOTUS | LTS0217808 |
wikiData | Q105313114 |