Deapioplatycodin D
PubChem CID: 70698266
Connections displayed (default: 10).
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| Compound Synonyms | Deapioplatycodin D, 78763-58-3, DESAPIOPLATYCODIN D, Deapio-platycodin D, Deapi-platycodin D, Deapio-platycodin-D,Deapi-platycodin D,Deapioplatycodin D,Desapioplatycodin D, CHEMBL5268941, CHEBI:70446, DTXSID701316009, HY-N0588, MFCD21364037, AKOS037514623, AC-34650, DA-52384, MS-31954, CS-0009601, Q27138784 |
|---|---|
| Topological Polar Surface Area | 394.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2100.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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 | -2.5 |
| Molecular Formula | C52H84O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCKUIVZXCXTBEH-PSRBGVDOSA-N |
| Fcsp3 | 0.9423076923076924 |
| Logs | -2.718 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.752 |
| Compound Name | Deapioplatycodin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1092.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1092.54 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1093.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.257264000000007 |
| Inchi | InChI=1S/C52H84O24/c1-21-39(73-42-36(65)31(60)25(57)17-69-42)35(64)38(67)43(71-21)74-40-32(61)26(58)18-70-45(40)76-46(68)52-12-11-47(2,3)13-23(52)22-7-8-28-48(4)14-24(56)41(75-44-37(66)34(63)33(62)27(16-53)72-44)51(19-54,20-55)29(48)9-10-49(28,5)50(22,6)15-30(52)59/h7,21,23-45,53-67H,8-20H2,1-6H3/t21-,23-,24-,25+,26-,27+,28+,29+,30+,31-,32-,33+,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-,44-,45-,48+,49+,50+,52+/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)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abutilon Grandiflorum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Calacanthus Grandiflorus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Cardiospermum Grandiflorum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Doronicum Grandiflorum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Epimedium Grandiflorum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Euonymus Grandiflorus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Jasminum Grandiflorum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Pilocarpus Grandiflorus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Platycodon Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Platycodon Grandiforus (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Pterocarpus Grandiflorus (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Selenicereus Grandiflorus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Senecio Grandiflorus (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Viburnum Grandiflorum (Plant) Rel Props:Reference: