3''O-acetylplatycodin D
PubChem CID: 46173919
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| Compound Synonyms | Platycodin C, 3''O-acetylplatycodin D, 66779-35-9, CHEBI:70437, 2'O-Acetylplatycodin D, CHEMBL1641860, DTXSID701317845, C17487, Q27138774, Olean-12-en-28-oic acid, 3-(beta-D-glucopyranosyloxy)-2,16,23,24-tetrahydroxy-, O-D-apio-beta-D-furanosyl-(1-->3)-O-beta-D-xylopyranosyl-(1-->4)-O-3-O-acetyl-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-alpha-L-arabinopyranosyl ester, (2beta,3beta,16alpha)- |
|---|---|
| Topological Polar Surface Area | 459.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 88.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2500.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-acetyloxy-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.1 |
| Molecular Formula | C59H94O29 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDKXNUPDGQJUHA-ACRKBEDHSA-N |
| Fcsp3 | 0.9322033898305084 |
| Logs | -2.849 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.395 |
| Compound Name | 3''O-acetylplatycodin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1266.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1266.59 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1267.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.597506400000007 |
| Inchi | InChI=1S/C59H94O29/c1-24-41(84-47-39(73)42(30(67)19-78-47)85-51-45(75)58(77,22-63)23-80-51)43(82-25(2)64)40(74)49(81-24)86-44-35(69)29(66)18-79-50(44)88-52(76)59-13-12-53(3,4)14-27(59)26-8-9-32-54(5)15-28(65)46(87-48-38(72)37(71)36(70)31(17-60)83-48)57(20-61,21-62)33(54)10-11-55(32,6)56(26,7)16-34(59)68/h8,24,27-51,60-63,65-75,77H,9-23H2,1-7H3/t24-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-,49-,50-,51-,54+,55+,56+,58+,59+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)OC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abroma Radix (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Abutilon Grandiflorum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Atista Radix (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Calacanthus Grandiflorus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cardiospermum Grandiflorum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Codonopsis Radix (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Doronicum Grandiflorum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Echinopsis Radix (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Epimedium Grandiflorum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Euonymus Grandiflorus (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Hemerocallis Radix (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Jasminum Grandiflorum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Pilocarpus Grandiflorus (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Platycodon Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all; Reference: - 15. Outgoing r'ship
FOUND_INto/from Pterocarpus Grandiflorus (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Selenicereus Grandiflorus (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Senecio Grandiflorus (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Viburnum Grandiflorum (Plant) Rel Props:Reference: