Platycodin D
PubChem CID: 162859
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| Compound Synonyms | Platycodin D, 58479-68-8, PlatycodinD, UNII-CWJ06TA2GI, CWJ06TA2GI, CHEBI:70436, SINGLEEX PLATYCODIN D 98, Platycodin-D, 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-6-deoxy-alpha-L-mannopyranosyl-(1-2)-L-arabinopyranosyl ester, (2beta,3beta,16alpha)-, MFCD09952590, a-D-Glucopyranosyloxy)-2, PLATYCODIN D [INCI], CHEMBL1641859, SCHEMBL23500390, DTXSID901021773, GLXC-02571, HMS3887G11, a,23,24-tetrahydroxy-O-D-apio-, HY-N1411, s9304, AKOS037514784, CCG-270661, FP73789, 1ST14996, AC-34319, BS-14123, CS-0016836, NS00120886, C17410, a-D-furanosyl-(1 inverted exclamation marku3)-O-, Q15425261, a-D-xylopyranosyl-(1 inverted exclamation marku4)-O-6-deoxy-olean-12-en-28-Oate |
|---|---|
| Topological Polar Surface Area | 453.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 85.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2380.0 |
| 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,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-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 | -3.7 |
| Molecular Formula | C57H92O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYBWUNOAQPMRBA-NDTOZIJESA-N |
| Fcsp3 | 0.9473684210526316 |
| Logs | -2.696 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.378 |
| Compound Name | Platycodin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1224.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1224.58 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1225.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.103477000000008 |
| Inchi | InChI=1S/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,8-22H2,1-6H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52+,53+,54+,56+,57+/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)O)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: