[17-Acetyl-8,14,17-trihydroxy-3-[5-[5-[5-[5-(5-hydroxy-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-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate
Internal ID | 52c998cb-0301-4d5f-a6a7-fc644bd93e06 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | [17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-[5-(5-hydroxy-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-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate |
SMILES (Canonical) | CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5C(OC(CC5OC)OC6CCC7(C8CC(C9(C(CCC9(C8(CC=C7C6)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)C)C)C)C)OC)O |
SMILES (Isomeric) | CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5C(OC(CC5OC)OC6CCC7(C8CC(C9(C(CCC9(C8(CC=C7C6)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)C)C)C)C)OC)O |
InChI | InChI=1S/C63H102O22/c1-31(2)32(3)23-48(65)81-47-30-46-59(10)19-18-40(24-39(59)17-20-62(46,68)63(69)22-21-61(67,38(9)64)60(47,63)11)80-49-26-42(71-13)55(34(5)76-49)83-51-28-44(73-15)57(36(7)78-51)85-53-29-45(74-16)58(37(8)79-53)84-52-27-43(72-14)56(35(6)77-52)82-50-25-41(70-12)54(66)33(4)75-50/h17,23,31,33-37,40-47,49-58,66-69H,18-22,24-30H2,1-16H3 |
InChI Key | FGLNOCYLKKDHMX-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C63H102O22 |
Molecular Weight | 1211.50 g/mol |
Exact Mass | 1210.68627488 g/mol |
Topological Polar Surface Area (TPSA) | 263.00 Ų |
XlogP | 4.50 |
There are no found synonyms. |
![2D Structure of [17-Acetyl-8,14,17-trihydroxy-3-[5-[5-[5-[5-(5-hydroxy-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-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate 2D Structure of [17-Acetyl-8,14,17-trihydroxy-3-[5-[5-[5-[5-(5-hydroxy-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-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/4165f9a0-85b5-11ee-b081-393cf58f1eca.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 | 98.38% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.11% | 91.11% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.53% | 91.07% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.35% | 97.25% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.20% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.60% | 100.00% |
CHEMBL2581 | P07339 | Cathepsin D | 91.95% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.05% | 94.45% |
CHEMBL255 | P29275 | Adenosine A2b receptor | 89.85% | 98.59% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.57% | 83.82% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.05% | 92.62% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.10% | 95.56% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.79% | 95.89% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 87.08% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.07% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.96% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.65% | 95.89% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.24% | 96.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.65% | 97.14% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.20% | 89.50% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.18% | 100.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.65% | 85.14% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.18% | 100.00% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.93% | 96.47% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.13% | 96.77% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.60% | 95.71% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.46% | 95.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.12% | 91.19% |
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.
Orthosia guilleminiana |
PubChem | 85112437 |
LOTUS | LTS0081408 |
wikiData | Q104994954 |