2-[[7-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-20-(hydroxymethyl)-1,2,6,6,10,17,17-heptamethyl-22-oxahexacyclo[12.9.0.02,11.05,10.015,20.021,23]tricos-13-en-19-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 93ea4544-f434-4efd-b2c4-13c3ed6b74a8 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | 2-[[7-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-20-(hydroxymethyl)-1,2,6,6,10,17,17-heptamethyl-22-oxahexacyclo[12.9.0.02,11.05,10.015,20.021,23]tricos-13-en-19-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(C6C(C2(C(C1)OC7C(C(C(C(O7)CO)O)O)O)CO)O6)C)C)(C)C)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C |
SMILES (Isomeric) | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(C6C(C2(C(C1)OC7C(C(C(C(O7)CO)O)O)O)CO)O6)C)C)(C)C)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C |
InChI | InChI=1S/C58H94O27/c1-53(2)14-23-22-8-9-30-55(5)12-11-31(54(3,4)29(55)10-13-56(30,6)57(22,7)46-47(85-46)58(23,21-62)32(15-53)82-49-42(73)38(69)34(65)25(16-59)77-49)81-51-44(84-50-43(74)39(70)35(66)26(17-60)78-50)37(68)28(20-76-51)80-52-45(40(71)36(67)27(18-61)79-52)83-48-41(72)33(64)24(63)19-75-48/h8,23-52,59-74H,9-21H2,1-7H3 |
InChI Key | GURURAVVAZCHBN-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C58H94O27 |
Molecular Weight | 1223.30 g/mol |
Exact Mass | 1222.59824772 g/mol |
Topological Polar Surface Area (TPSA) | 429.00 Ų |
XlogP | -2.60 |
There are no found synonyms. |
![2D Structure of 2-[[7-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-20-(hydroxymethyl)-1,2,6,6,10,17,17-heptamethyl-22-oxahexacyclo[12.9.0.02,11.05,10.015,20.021,23]tricos-13-en-19-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2D Structure of 2-[[7-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-20-(hydroxymethyl)-1,2,6,6,10,17,17-heptamethyl-22-oxahexacyclo[12.9.0.02,11.05,10.015,20.021,23]tricos-13-en-19-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/1d06aea0-8452-11ee-899b-41a11183e95d.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 | 98.61% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.36% | 96.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.01% | 95.93% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.34% | 96.21% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.76% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 88.47% | 98.95% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.41% | 95.89% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.09% | 94.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.23% | 100.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.19% | 90.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.89% | 94.45% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.96% | 97.36% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.69% | 90.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.04% | 97.25% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 82.82% | 97.79% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.05% | 95.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.24% | 97.14% |
CHEMBL1871 | P10275 | Androgen Receptor | 80.30% | 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.
Lysimachia capillipes |
PubChem | 73224133 |
LOTUS | LTS0222361 |
wikiData | Q105020399 |