Fruticoside E
PubChem CID: 53355794
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| Compound Synonyms | Fruticoside E, CHEBI:67588, CHEMBL1782594, DTXSID601108560, Q27136057, (2alpha,3beta,4alpha,5alpha)-2-(acetyloxy)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-4-methylergosta-7,24(28)-dien-21-oic acid, 1289417-67-9, 4alpha-methyl-2alpha-acetoxy-5alpha-ergost-7,24(28)-dien-21-oic acid-3beta-O-alpha-L-rhamnopyranoside, Ergosta-7,24(28)-dien-21-oic acid, 2-(acetyloxy)-3-[(6-deoxy-I+/--L-mannopyranosyl)oxy]-4-methyl-, (2I+/-,3I(2),4I+/-,5I+/-)- |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R)-2-[(2R,3R,4S,5S,9R,10S,13R,14R,17R)-2-acetyloxy-4,10,13-trimethyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C37H58O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOHRCIAMXCCSQS-RTWLVPPYSA-N |
| Fcsp3 | 0.8378378378378378 |
| Logs | -4.485 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.687 |
| Compound Name | Fruticoside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.408 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 646.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.8823444000000045 |
| Inchi | InChI=1S/C37H58O9/c1-18(2)19(3)9-10-24(34(42)43)27-14-13-26-23-11-12-25-20(4)33(46-35-32(41)31(40)30(39)21(5)44-35)29(45-22(6)38)17-37(25,8)28(23)15-16-36(26,27)7/h11,18,20-21,24-33,35,39-41H,3,9-10,12-17H2,1-2,4-8H3,(H,42,43)/t20-,21-,24+,25-,26-,27+,28-,29+,30-,31+,32+,33+,35-,36-,37-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C[C@H]([C@@H]1O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)OC(=O)C)C)C)[C@@H](CCC(=C)C(C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acalypha Fruticosa (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Adenia Fruticosa (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Amorpha Fruticosa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Breynia Cernua (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Breynia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Breynia Officinalis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Breynia Retusa (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Breynia Rhamnoides (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Cadaba Fruticosa (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Cipadessa Fruticosa (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Cordyline Fruticosa (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Dasiphora Fruticosa (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Elsholtzia Fruticosa (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Kopsia Fruticosa (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Otostegia Fruticosa (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Polygala Fruticosa (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Polyscias Fruticosa (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Salacia Fruticosa (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Staehelina Fruticosa (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Stylosanthes Fruticosa (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Suaeda Fruticosa (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Trifolium Fruticosa (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Woodfordia Fruticosa (Plant) Rel Props:Reference: