Dianversicoside D
PubChem CID: 42640125
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | DIANVERSICOSIDE D, CHEBI:65758, 3beta-hydroxyolean-12-en-23alpha,28beta-dioic acid 28-O-[beta-D-glucopyranosyl(1->3)]{[beta-D-glucopyranosyl(1->2)][beta-D-6-O-((3S)-3-hydroxy-3-methylglutaryl)glucopyranosyl(1->6)]}-beta-D-glucopyranoside, Vaccaroside B, 3b-Hydroxyolean-12-en-23a,28b-dioate 28-O-(b-D-glucopyranosyl(1->3))((b-D-glucopyranosyl(1->2))(b-D-6-O-((3S)-3-hydroxy-3-methylglutaryl)glucopyranosyl(1->6)))-b-D-glucopyranoside, 3b-Hydroxyolean-12-en-23a,28b-dioate 28-O-[b-D-glucopyranosyl(1->3)]{[b-D-glucopyranosyl(1->2)][b-D-6-O-((3S)-3-hydroxy-3-methylglutaryl)glucopyranosyl(1->6)]}-b-D-glucopyranoside, 3b-Hydroxyolean-12-en-23a,28b-dioic acid 28-O-(b-D-glucopyranosyl(1->3))((b-D-glucopyranosyl(1->2))(b-D-6-O-((3S)-3-hydroxy-3-methylglutaryl)glucopyranosyl(1->6)))-b-D-glucopyranoside, 3b-Hydroxyolean-12-en-23a,28b-dioic acid 28-O-[b-D-glucopyranosyl(1->3)]{[b-D-glucopyranosyl(1->2)][b-D-6-O-((3S)-3-hydroxy-3-methylglutaryl)glucopyranosyl(1->6)]}-b-D-glucopyranoside, 3beta-Hydroxyolean-12-en-23alpha,28beta-dioate 28-O-(beta-D-glucopyranosyl(1->3))((beta-D-glucopyranosyl(1->2))(beta-D-6-O-((3S)-3-hydroxy-3-methylglutaryl)glucopyranosyl(1->6)))-beta-D-glucopyranoside, 3beta-Hydroxyolean-12-en-23alpha,28beta-dioate 28-O-[beta-D-glucopyranosyl(1->3)]{[beta-D-glucopyranosyl(1->2)][beta-D-6-O-((3S)-3-hydroxy-3-methylglutaryl)glucopyranosyl(1->6)]}-beta-D-glucopyranoside, 3beta-Hydroxyolean-12-en-23alpha,28beta-dioic acid 28-O-(beta-D-glucopyranosyl(1->3))((beta-D-glucopyranosyl(1->2))(beta-D-6-O-((3S)-3-hydroxy-3-methylglutaryl)glucopyranosyl(1->6)))-beta-D-glucopyranoside, (+)-Vaccaroside B, CHEMBL559335, Q27134243 |
|---|---|
| Topological Polar Surface Area | 475.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 89.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2590.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| 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)-6-[[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxymethyl]-4,5-dihydroxy-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-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C60H94O29 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NMZXWJLQTSMVIG-YDKKYBOASA-N |
| Fcsp3 | 0.9 |
| Logs | -2.546 |
| Rotatable Bond Count | 20.0 |
| Logd | 0.171 |
| Compound Name | Dianversicoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1278.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1278.59 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1279.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.582774599999999 |
| Inchi | InChI=1S/C60H94O29/c1-54(2)14-16-60(17-15-57(5)25(26(60)18-54)8-9-31-56(4)12-11-33(63)59(7,52(77)78)32(56)10-13-58(31,57)6)53(79)89-50-45(76)46(87-48-43(74)40(71)36(67)27(21-61)83-48)39(70)30(85-50)24-82-51-47(88-49-44(75)41(72)37(68)28(22-62)84-49)42(73)38(69)29(86-51)23-81-35(66)20-55(3,80)19-34(64)65/h8,26-33,36-51,61-63,67-76,80H,9-24H2,1-7H3,(H,64,65)(H,77,78)/t26-,27+,28+,29+,30+,31+,32+,33-,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46-,47+,48-,49-,50-,51+,55-,56+,57+,58+,59-,60-/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)COC(=O)C[C@](C)(CC(=O)O)O)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 |
| 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