Dianversicoside A
PubChem CID: 42639817
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| Compound Synonyms | DIANVERSICOSIDE A, CHEBI:65755, 23-O-beta-D-glucopyranosyl-3beta,16alpha-dihydroxyolean-12-en-23alpha,28beta-dioic acid 28-O-{[beta-D-glucopyranosyl(1->2)][beta-D-6-O-((3S)-3-hydroxyl-3-methylglutaryl)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-6-O-((3S)-3-hydroxyl-3-methylglutaryl)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-6-O-((3S)-3-hydroxyl-3-methylglutaryl)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-6-O-((3S)-3-hydroxyl-3-methylglutaryl)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-6-O-((3S)-3-hydroxyl-3-methylglutaryl)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-6-O-((3S)-3-hydroxyl-3-methylglutaryl)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-6-O-((3S)-3-hydroxyl-3-methylglutaryl)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-6-O-((3S)-3-hydroxyl-3-methylglutaryl)glucopyranosyl(1->6)))-beta-D-glucopyranoside, CHEMBL554394, Q27134238 |
|---|---|
| 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)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C60H94O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJSZPFMPQUDYPI-FYIVALIFSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.51 |
| Rotatable Bond Count | 20.0 |
| Logd | -0.077 |
| Compound Name | Dianversicoside A |
| 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 | -5.171668400000005 |
| Inchi | InChI=1S/C60H94O30/c1-54(2)14-15-60(25(16-54)24-8-9-30-56(4)12-11-32(63)59(7,31(56)10-13-57(30,5)58(24,6)17-33(60)64)52(79)89-49-45(77)41(73)37(69)27(21-62)85-49)53(80)90-50-46(78)42(74)38(70)29(86-50)23-83-51-47(88-48-44(76)40(72)36(68)26(20-61)84-48)43(75)39(71)28(87-51)22-82-35(67)19-55(3,81)18-34(65)66/h8,25-33,36-51,61-64,68-78,81H,9-23H2,1-7H3,(H,65,66)/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)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 Caragana Versicolor (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Dalea Versicolor (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Dianthus Anatolicus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Dianthus Barbatus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Dianthus Caryophyllus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Dianthus Chinensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Dianthus Deltoides (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Dianthus Jacquemontii (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Dianthus Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Iris Versicolor (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Vincetoxicum Versicolor (Plant) Rel Props:Reference: