Dianversicoside F
PubChem CID: 42640291
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | DIANVERSICOSIDE F, CHEBI:65760, 23-O-beta-D-glucopyranosyl-3beta,16alpha-dihydroxyolean-12-en-23alpha,28beta-dioic acid 28-O-{[beta-D-glucopyranosyl(1->2)][beta-D-glucopyranosyl(1->6)]}-beta-D-glucopyranoside, 23-O-b-D-Glucopyranosyl-3b,16a-dihydroxyolean-12-en-23a,28b-dioate 28-O-((b-D-glucopyranosyl(1->2))(b-D-glucopyranosyl(1->6)))-b-D-glucopyranoside, 23-O-b-D-Glucopyranosyl-3b,16a-dihydroxyolean-12-en-23a,28b-dioate 28-O-{[b-D-glucopyranosyl(1->2)][b-D-glucopyranosyl(1->6)]}-b-D-glucopyranoside, 23-O-b-D-Glucopyranosyl-3b,16a-dihydroxyolean-12-en-23a,28b-dioic acid 28-O-((b-D-glucopyranosyl(1->2))(b-D-glucopyranosyl(1->6)))-b-D-glucopyranoside, 23-O-b-D-Glucopyranosyl-3b,16a-dihydroxyolean-12-en-23a,28b-dioic acid 28-O-{[b-D-glucopyranosyl(1->2)][b-D-glucopyranosyl(1->6)]}-b-D-glucopyranoside, 23-O-beta-D-Glucopyranosyl-3beta,16alpha-dihydroxyolean-12-en-23alpha,28beta-dioate 28-O-((beta-D-glucopyranosyl(1->2))(beta-D-glucopyranosyl(1->6)))-beta-D-glucopyranoside, 23-O-beta-D-Glucopyranosyl-3beta,16alpha-dihydroxyolean-12-en-23alpha,28beta-dioate 28-O-{[beta-D-glucopyranosyl(1->2)][beta-D-glucopyranosyl(1->6)]}-beta-D-glucopyranoside, 23-O-beta-D-Glucopyranosyl-3beta,16alpha-dihydroxyolean-12-en-23alpha,28beta-dioic acid 28-O-((beta-D-glucopyranosyl(1->2))(beta-D-glucopyranosyl(1->6)))-beta-D-glucopyranoside, CHEMBL553463, Q27134245 |
|---|---|
| Topological Polar Surface Area | 432.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 80.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2260.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Uniprot Id | n.a. |
| Iupac Name | 8a-O-[(2S,3R,4S,5S,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]-3,4,5-trihydroxyoxan-2-yl] 4-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C54H86O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBBKYJHEVPBGBQ-MSXWTUGRSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -2.654 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.295 |
| Compound Name | Dianversicoside F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1150.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1150.54 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1151.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.285187200000006 |
| Inchi | InChI=1S/C54H86O26/c1-49(2)13-14-54(48(72)80-45-41(70)37(66)34(63)26(77-45)20-73-46-42(38(67)33(62)25(19-57)76-46)78-43-39(68)35(64)31(60)23(17-55)74-43)22(15-49)21-7-8-27-50(3)11-10-29(58)53(6,28(50)9-12-51(27,4)52(21,5)16-30(54)59)47(71)79-44-40(69)36(65)32(61)24(18-56)75-44/h7,22-46,55-70H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46+,50+,51+,52+,53-,54+/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([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)O)O)C)C)(C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O |
| Nring | 9.0 |
| 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