Dianversicoside G
PubChem CID: 42640292
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| Compound Synonyms | DIANVERSICOSIDE G, CHEBI:65761, 3-O-alpha-L-arabinopyranosylolean-12-en-23,28-dioic acid 28-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranoside, 3-O-a-L-Arabinopyranosylolean-12-en-23,28-dioate 28-O-b-D-glucopyranosyl-(1->2)-b-D-glucopyranosyl-(1->6)-(b-D-glucopyranosyl-(1->3))-b-D-glucopyranoside, 3-O-a-L-Arabinopyranosylolean-12-en-23,28-dioate 28-O-b-D-glucopyranosyl-(1->2)-b-D-glucopyranosyl-(1->6)-[b-D-glucopyranosyl-(1->3)]-b-D-glucopyranoside, 3-O-a-L-Arabinopyranosylolean-12-en-23,28-dioic acid 28-O-b-D-glucopyranosyl-(1->2)-b-D-glucopyranosyl-(1->6)-(b-D-glucopyranosyl-(1->3))-b-D-glucopyranoside, 3-O-a-L-Arabinopyranosylolean-12-en-23,28-dioic acid 28-O-b-D-glucopyranosyl-(1->2)-b-D-glucopyranosyl-(1->6)-[b-D-glucopyranosyl-(1->3)]-b-D-glucopyranoside, 3-O-alpha-L-Arabinopyranosylolean-12-en-23,28-dioate 28-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)-(beta-D-glucopyranosyl-(1->3))-beta-D-glucopyranoside, 3-O-alpha-L-Arabinopyranosylolean-12-en-23,28-dioate 28-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranoside, 3-O-alpha-L-Arabinopyranosylolean-12-en-23,28-dioic acid 28-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)-(beta-D-glucopyranosyl-(1->3))-beta-D-glucopyranoside, CHEMBL558386, Q27134246 |
|---|---|
| Topological Polar Surface Area | 470.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 88.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2490.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C59H94O29 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKURNVCWJJFIBK-VIYGISPWSA-N |
| Fcsp3 | 0.9322033898305084 |
| Logs | -2.558 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.362 |
| Compound Name | Dianversicoside G |
| 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 | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0793063999999974 |
| Inchi | InChI=1S/C59H94O29/c1-54(2)13-15-59(16-14-56(4)23(24(59)17-54)7-8-30-55(3)11-10-32(85-47-41(72)33(64)25(63)21-79-47)58(6,52(76)77)31(55)9-12-57(30,56)5)53(78)88-50-44(75)45(86-48-42(73)38(69)34(65)26(18-60)81-48)37(68)29(84-50)22-80-51-46(40(71)36(67)28(20-62)83-51)87-49-43(74)39(70)35(66)27(19-61)82-49/h7,24-51,60-75H,8-22H2,1-6H3,(H,76,77)/t24-,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-,50-,51+,55+,56+,57+,58-,59-/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dianthus Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all