[6-[6-[6-[6-[7-[1-(3,17-Dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]-4'-methoxy-2',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,6'-oxane]-3'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate
Internal ID | 15be73b1-cba0-44fd-a25d-dba2baf8570c |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | [6-[6-[6-[6-[7-[1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]-4'-methoxy-2',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,6'-oxane]-3'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate |
SMILES (Canonical) | CC1C2C(CC(O1)OC(C)C3(CCC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)O)OCC7(CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC(=O)C)OC)OC)O)OC)OC)OO2 |
SMILES (Isomeric) | CC1C2C(CC(O1)OC(C)C3(CCC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)O)OCC7(CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC(=O)C)OC)OC)O)OC)OC)OO2 |
InChI | InChI=1S/C64H104O23/c1-31-55(81-52-26-46(70-12)58(34(4)76-52)83-53-25-45(69-11)56(32(2)75-53)80-38(8)65)44(67)24-50(74-31)82-57-33(3)77-54(27-47(57)71-13)84-59-36(6)85-63(29-49(59)72-14)30-73-48-28-51(78-35(5)60(48)86-87-63)79-37(7)64(68)22-19-43-41-16-15-39-23-40(66)17-20-61(39,9)42(41)18-21-62(43,64)10/h15,31-37,40-60,66-68H,16-30H2,1-14H3 |
InChI Key | MHOWMSCYVZKUFV-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C64H104O23 |
Molecular Weight | 1241.50 g/mol |
Exact Mass | 1240.69683956 g/mol |
Topological Polar Surface Area (TPSA) | 253.00 Ų |
XlogP | 5.10 |
There are no found synonyms. |
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 | 99.36% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.36% | 96.09% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.92% | 95.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.61% | 94.45% |
CHEMBL204 | P00734 | Thrombin | 97.71% | 96.01% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.59% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 94.72% | 98.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.85% | 100.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.99% | 97.25% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.43% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.18% | 86.33% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.95% | 91.19% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 90.79% | 95.93% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.59% | 89.00% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.56% | 89.05% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.14% | 97.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.88% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.70% | 97.09% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.79% | 95.71% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.66% | 92.62% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.19% | 91.07% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.12% | 93.56% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.05% | 94.08% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.01% | 92.88% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.34% | 97.28% |
CHEMBL5028 | O14672 | ADAM10 | 84.05% | 97.50% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.80% | 100.00% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.78% | 97.33% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.25% | 100.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.22% | 99.23% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.14% | 95.89% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.26% | 91.03% |
CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.21% | 85.30% |
CHEMBL1871 | P10275 | Androgen Receptor | 80.17% | 96.43% |
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 sepium |
PubChem | 74397875 |
LOTUS | LTS0210784 |
wikiData | Q105163918 |