Clethroidoside E
PubChem CID: 56598063
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| Compound Synonyms | Clethroidoside E, CHEBI:69605, CHEMBL1927850, DTXSID301099314, Q27137948, (3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl 6-O-acetyl-beta-D-glucopyranosyl-(1->2)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside, (3I(2),16I+/-)-13,28-Epoxy-16-hydroxyoleanan-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-I(2)-D-glucopyranosyl-(1a4)-O-[6-O-acetyl-I(2)-D-glucopyranosyl-(1a2)]-I+/--L-arabinopyranoside, 1335200-68-4, 3-O-beta-D-6-acetylglucopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-13beta,28-epoxy-3beta,16alpha-dihydroxyoleanane |
|---|---|
| Topological Polar Surface Area | 332.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C55H90O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KEJKWEZYXBTIOG-AAALSCGBSA-N |
| Fcsp3 | 0.9818181818181818 |
| Logs | -5.112 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.79 |
| Compound Name | Clethroidoside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1102.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1102.59 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1103.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.4743786 |
| Inchi | InChI=1S/C55H90O22/c1-24-34(59)38(63)41(66)45(71-24)77-44-40(65)35(60)26(20-56)72-48(44)74-28-22-69-47(43(37(28)62)76-46-42(67)39(64)36(61)27(73-46)21-68-25(2)57)75-33-12-13-51(7)29(50(33,5)6)10-14-52(8)30(51)11-15-55-31-18-49(3,4)16-17-54(31,23-70-55)32(58)19-53(52,55)9/h24,26-48,56,58-67H,10-23H2,1-9H3/t24-,26+,27+,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38+,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,51-,52+,53-,54+,55-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1CC(CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)C)C)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients