Dianversicoside C
PubChem CID: 42639971
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| Compound Synonyms | DIANVERSICOSIDE C, CHEBI:65757, 23-O-beta-D-glucopyranosyl-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, 23-O-b-D-Glucopyranosyl-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, 23-O-b-D-Glucopyranosyl-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, 23-O-b-D-Glucopyranosyl-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, 23-O-b-D-Glucopyranosyl-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, 23-O-beta-D-Glucopyranosyl-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, 23-O-beta-D-Glucopyranosyl-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, 23-O-beta-D-Glucopyranosyl-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, Q27134241 |
|---|---|
| Topological Polar Surface Area | 554.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 100.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 35.0 |
| Iupac Name | (3S)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-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-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 | -3.2 |
| Molecular Formula | C66H104O34 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AIBXBOWACXMYQP-SOZRLZBRSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -2.452 |
| Rotatable Bond Count | 23.0 |
| Logd | -0.149 |
| Compound Name | Dianversicoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1440.64 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1440.64 |
| Hydrogen Bond Acceptor Count | 34.0 |
| Molecular Weight | 1441.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.256048800000007 |
| Inchi | InChI=1S/C66H104O34/c1-60(2)14-16-66(17-15-63(5)26(27(66)18-60)8-9-33-62(4)12-11-35(70)65(7,34(62)10-13-64(33,63)6)58(87)99-55-49(85)45(81)40(76)30(23-69)94-55)59(88)100-56-50(86)51(97-53-47(83)43(79)38(74)28(21-67)92-53)42(78)32(95-56)25-91-57-52(98-54-48(84)44(80)39(75)29(22-68)93-54)46(82)41(77)31(96-57)24-90-37(73)20-61(3,89)19-36(71)72/h8,27-35,38-57,67-70,74-86,89H,9-25H2,1-7H3,(H,71,72)/t27-,28+,29+,30+,31+,32+,33+,34+,35-,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51-,52+,53-,54-,55-,56-,57+,61-,62+,63+,64+,65-,66-/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[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