Dianversicoside E
PubChem CID: 42640126
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| Compound Synonyms | DIANVERSICOSIDE E, CHEBI:65759, 23-O-beta-D-glucopyranosyl-3beta,16alpha-dihydroxyolean-12-en-23alpha,28beta-dioic acid 28-O-[beta-D-glucopyranosyl(1->3)]{[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->3))((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->3)]{[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->3))((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->3)]{[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->3))((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->3)]{[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->3))((beta-D-glucopyranosyl(1->2))(beta-D-glucopyranosyl(1->6)))-beta-D-glucopyranoside, CHEMBL554812, Q27134244 |
|---|---|
| Topological Polar Surface Area | 511.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 91.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2590.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 35.0 |
| Uniprot Id | n.a. |
| Iupac Name | 8a-O-[(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] 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 | -2.8 |
| Molecular Formula | C60H96O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGRYZOSHBHWVJX-QPLFLNKMSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -2.333 |
| Rotatable Bond Count | 17.0 |
| Logd | -0.128 |
| Compound Name | Dianversicoside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1312.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1312.59 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1313.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.090761399999999 |
| Inchi | InChI=1S/C60H96O31/c1-55(2)13-14-60(23(15-55)22-7-8-29-56(3)11-10-31(65)59(6,30(56)9-12-57(29,4)58(22,5)16-32(60)66)53(80)90-50-44(78)40(74)35(69)26(19-63)85-50)54(81)91-51-45(79)46(88-48-42(76)38(72)33(67)24(17-61)83-48)37(71)28(87-51)21-82-52-47(41(75)36(70)27(20-64)86-52)89-49-43(77)39(73)34(68)25(18-62)84-49/h7,23-52,61-79H,8-21H2,1-6H3/t23-,24+,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-,52+,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)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)O)C)C)(C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)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