Floralginsenoside Tc
Representations & DB's id
| ||
ChEBI: | None | |
---|---|---|
ChEMBL: | CHEMBL583822 | |
PubChem: | 46224643 | |
IUPAC: | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-6-en-2-yl]-6,12-dihydroxy-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]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |
Standard InChI: | InChI=1S/C53H90O25/c1-21(2)26(78-69)10-14-53(8,77-48-43(68)39(64)36(61)29(75-48)19-71-45-40(65)33(58)25(57)18-70-45)22-9-13-51(6)32(22)23(55)15-30-50(5)12-11-31(49(3,4)44(50)24(56)16-52(30,51)7)76-47-42(67)38(63)35(60)28(74-47)20-72-46-41(66)37(62)34(59)27(17-54)73-46/h22-48,54-69H,1,9-20H2,2-8H3/t22-,23+,24-,25-,26?,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,50+,51+,52+,53-/m0/s1 | |
Standard InChI Key: | OWFZFDMBILZALY-JKEQEFOKSA-N | |
SMILES: | OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)[C@@H](O)C[C@@]3([C@@H]4C[C@@H](O)[C@H]4[C@@]3(C)CC[C@@H]4[C@@](O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)(CCC(C(=C)C)OO)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O |
Molecular propeties
| ||
AlogP: | -5.7484 | |
---|---|---|
Hydrogen bonds acceptors: | 25 | |
Hydrogen bonds donors: | 16 | |
Rotatable bonds: | 17 | |
Number of rings: | 8 | |
Molecular Weight: | 1126.58 | |
Topological polar surface area: | 407 | |
Number of aromatic rings: | 0 | |
Fsp3: | 0.962 | |
Number of carbons: | 53 |
In vitro data
Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
---|