Fruticoside A
PubChem CID: 53355688
Connections displayed (default: 10).
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| Compound Synonyms | Fruticoside A, CHEBI:67584, CHEMBL1782590, DTXSID601179608, Q27136052, 4alpha-methyl-2alpha,3beta,21-trihydroxy-5alpha-ergost-7,24(28)-diene, (2alpha,3beta,4alpha,5alpha)-4-methylergosta-7,24(28)-diene-2,3,21-triol, Ergosta-7,24(28)-diene-2,3,21-triol, 4-methyl-, (2I+/-,3I(2),4I+/-,5I+/-)-, 1289417-60-2 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4S,5S,9R,10S,13R,14R,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C29H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJCFPYLTKWNLCE-CBUQHMQYSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -5.95 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.156 |
| Compound Name | Fruticoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 444.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.245740000000001 |
| Inchi | InChI=1S/C29H48O3/c1-17(2)18(3)7-8-20(16-30)23-11-12-24-21-9-10-22-19(4)27(32)26(31)15-29(22,6)25(21)13-14-28(23,24)5/h9,17,19-20,22-27,30-32H,3,7-8,10-16H2,1-2,4-6H3/t19-,20-,22-,23+,24-,25-,26+,27+,28+,29-/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)O)C)C)[C@@H](CCC(=C)C(C)C)CO |
| Nring | 4.0 |
| 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: