Dianversicoside B
PubChem CID: 42639970
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| Compound Synonyms | DIANVERSICOSIDE B, CHEBI:65756, 3beta,16alpha-dihydroxyolean-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, 3b,16a-Dihydroxyolean-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,16a-Dihydroxyolean-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,16a-Dihydroxyolean-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,16a-Dihydroxyolean-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,16alpha-Dihydroxyolean-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,16alpha-Dihydroxyolean-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,16alpha-Dihydroxyolean-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, CHEMBL554845, Q27134239 |
|---|---|
| Topological Polar Surface Area | 495.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 90.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2630.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,4S,4aR,6aR,6bS,8R,8aR,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-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C60H94O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNSMADRLWPYERC-USFLOVTGSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.622 |
| Rotatable Bond Count | 20.0 |
| Logd | 1.942 |
| Compound Name | Dianversicoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1294.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1294.58 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1295.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.303968400000005 |
| Inchi | InChI=1S/C60H94O30/c1-54(2)14-15-60(25(16-54)24-8-9-30-56(4)12-11-32(63)59(7,52(78)79)31(56)10-13-57(30,5)58(24,6)17-33(60)64)53(80)90-50-45(77)46(88-48-43(75)40(72)36(68)26(20-61)84-48)39(71)29(86-50)23-83-51-47(89-49-44(76)41(73)37(69)27(21-62)85-49)42(74)38(70)28(87-51)22-82-35(67)19-55(3,81)18-34(65)66/h8,25-33,36-51,61-64,68-77,81H,9-23H2,1-7H3,(H,65,66)(H,78,79)/t25-,26+,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(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)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)O)C)C)(C)C(=O)O)O |
| Nring | 6.0 |
| 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