(2S,6S)-6-[[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-[(3R,4'R,5'R,5aR,6'S,7R,9S,9aS)-5'-[(2R,4R,5R,6S)-5-[(2S,4R,5S,6R)-5-[(2R,4R,5R,6S)-5-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one
Internal ID | f7316591-96e2-4e6d-b56c-2e7cf594e738 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | (2S,6S)-6-[[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-[(3R,4'R,5'R,5aR,6'S,7R,9S,9aS)-5'-[(2R,4R,5R,6S)-5-[(2S,4R,5S,6R)-5-[(2R,4R,5R,6S)-5-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one |
SMILES (Canonical) | CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC7C(C(O6)C)OOC8(CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1C(C(C(C(O1)C)O)OC)O)OC)OC)OC)OC)CO7)O)C)C)OC |
SMILES (Isomeric) | C[C@H]1C=C(C(=O)[C@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H]([C@@H]4CC=C3C2)CC[C@]5([C@@H](C)O[C@@H]6C[C@@H]7[C@H]([C@@H](O6)C)OO[C@]8(C[C@H]([C@@H]([C@@H](O8)C)O[C@@H]9C[C@H]([C@@H]([C@@H](O9)C)O[C@H]1C[C@H]([C@H]([C@H](O1)C)O[C@@H]1C[C@H]([C@@H]([C@@H](O1)C)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C)O)OC)O)OC)OC)OC)OC)CO7)O)C)C)OC |
InChI | InChI=1S/C70H112O26/c1-33-25-46(75-11)57(72)65(82-33)89-42-19-22-67(9)41(26-42)17-18-43-44(67)20-23-68(10)45(43)21-24-70(68,74)40(8)88-52-30-50-63(38(6)86-52)95-96-69(32-81-50)31-51(79-15)62(39(7)94-69)92-55-28-48(77-13)60(36(4)84-55)90-53-27-47(76-12)59(35(3)83-53)91-54-29-49(78-14)61(37(5)85-54)93-66-58(73)64(80-16)56(71)34(2)87-66/h17,25,33-40,42-45,47-56,58-66,71,73-74H,18-24,26-32H2,1-16H3/t33-,34-,35+,36-,37-,38-,39-,40+,42-,43+,44-,45-,47+,48+,49+,50+,51+,52+,53-,54+,55+,56-,58-,59-,60+,61+,62+,63-,64+,65+,66+,67-,68+,69+,70+/m0/s1 |
InChI Key | FKEFEVSJQJDJAJ-QEXOYQNYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C70H112O26 |
Molecular Weight | 1369.60 g/mol |
Exact Mass | 1368.74418367 g/mol |
Topological Polar Surface Area (TPSA) | 281.00 Ų |
XlogP | 5.10 |
There are no found synonyms. |
![2D Structure of (2S,6S)-6-[[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-[(3R,4'R,5'R,5aR,6'S,7R,9S,9aS)-5'-[(2R,4R,5R,6S)-5-[(2S,4R,5S,6R)-5-[(2R,4R,5R,6S)-5-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one 2D Structure of (2S,6S)-6-[[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-[(3R,4'R,5'R,5aR,6'S,7R,9S,9aS)-5'-[(2R,4R,5R,6S)-5-[(2S,4R,5S,6R)-5-[(2R,4R,5R,6S)-5-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/29ce62b0-86b6-11ee-92b2-35a62c6aafd0.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 | 99.65% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.90% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.49% | 94.45% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 98.12% | 93.40% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.12% | 97.25% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 97.02% | 95.93% |
CHEMBL2581 | P07339 | Cathepsin D | 95.17% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.11% | 85.14% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.64% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.63% | 86.33% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.60% | 95.89% |
CHEMBL204 | P00734 | Thrombin | 93.47% | 96.01% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.81% | 95.89% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.75% | 92.88% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.71% | 89.00% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.44% | 96.77% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.38% | 95.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.10% | 95.56% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 91.51% | 97.33% |
CHEMBL1871 | P10275 | Androgen Receptor | 89.69% | 96.43% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.33% | 92.94% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.57% | 97.09% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.29% | 97.14% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.63% | 91.07% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.22% | 94.00% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.94% | 96.38% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.81% | 90.71% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.80% | 91.19% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.00% | 99.23% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.73% | 95.71% |
CHEMBL4072 | P07858 | Cathepsin B | 85.28% | 93.67% |
CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 84.89% | 98.00% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.57% | 100.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.08% | 97.36% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.72% | 92.62% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.72% | 92.98% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.52% | 96.90% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.16% | 97.28% |
CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.15% | 90.24% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.69% | 93.56% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.18% | 92.78% |
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.
Periploca forrestii |
PubChem | 154497184 |
LOTUS | LTS0060439 |
wikiData | Q104996543 |