Platycodin D2
PubChem CID: 53317652
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Platycodin D2, 66663-90-9, CHEBI:70439, PlatycodinD2, CHEMBL1641862, HY-N4087, MSK14997, AKOS040760639, DA-56926, FP145261, MS-32147, CS-0032085, Q27138776 |
|---|---|
| Topological Polar Surface Area | 532.0 |
| Hydrogen Bond Donor Count | 20.0 |
| Heavy Atom Count | 96.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2710.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 36.0 |
| 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)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -5.3 |
| Molecular Formula | C63H102O33 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PXQNZQURQNZGKZ-MXNHKPIDSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -2.356 |
| Rotatable Bond Count | 18.0 |
| Logd | 0.009 |
| Compound Name | Platycodin D2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1386.63 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1386.63 |
| Hydrogen Bond Acceptor Count | 33.0 |
| Molecular Weight | 1387.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 36.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.909051200000008 |
| Inchi | InChI=1S/C63H102O33/c1-24-44(91-50-42(80)45(29(71)19-85-50)92-55-48(82)62(84,22-68)23-87-55)39(77)41(79)51(88-24)94-47-35(73)28(70)18-86-54(47)96-56(83)63-12-11-57(2,3)13-26(63)25-7-8-32-58(4)14-27(69)49(61(20-66,21-67)33(58)9-10-59(32,5)60(25,6)15-34(63)72)95-53-43(81)46(37(75)31(17-65)90-53)93-52-40(78)38(76)36(74)30(16-64)89-52/h7,24,26-55,64-82,84H,8-23H2,1-6H3/t24-,26-,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-,52-,53-,54-,55-,58+,59+,60+,62+,63+/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[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Platycodon Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all