Dactylorhin A
PubChem CID: 10819499
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| Compound Synonyms | Dactylorhin A, 256459-34-4, beta-D-Glucopyranoside, ((2R)-2-(beta-D-glucopyranosyloxy)-2-(2-methylpropyl)-1,4-dioxo-1,4-butanediyl)bis(oxymethylene-4,1-phenylene)bis-, bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate, DactylorhinA, 1,4-Bis((4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)phenyl)methyl) (2S)-2-((2S)-butan-2-yl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)butanedioic acid, 1,4-Bis[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2S)-2-[(2S)-butan-2-yl]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanedioic acid, bis((4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl) (2R)-2-(2-methylpropyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutanedioate, MEGxp0_001355, CHEMBL4861038, ACon1_001494, MSK159695, AKOS040760359, NCGC00180448-01, DA-52292, MS-31654, HY-125531, CS-0092126, BRD-K87894247-001-01-8, 1,4-bis[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2R)-2-(2-methylpropyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanedioate, Bis(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl) (R)-2-isobutyl-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)succinate, Dactylorhin Abeta-D-Glucopyranoside, ((2R)-2-(beta-D-glucopyranosyloxy)-2-(2-methylpropyl)-1,4-dioxo-1,4-butanediyl)bis(oxymethylene-4,1-phenylene)bis- |
|---|---|
| Topological Polar Surface Area | 351.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C40H56O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUCKZYFUROTIBC-HDQVGPIMSA-N |
| Fcsp3 | 0.65 |
| Logs | -2.392 |
| Rotatable Bond Count | 20.0 |
| Logd | 0.091 |
| Compound Name | Dactylorhin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 888.326 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 888.326 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 888.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8574950064516167 |
| Inchi | InChI=1S/C40H56O22/c1-18(2)11-40(62-38-35(53)32(50)29(47)25(15-43)61-38,39(54)56-17-20-5-9-22(10-6-20)58-37-34(52)31(49)28(46)24(14-42)60-37)12-26(44)55-16-19-3-7-21(8-4-19)57-36-33(51)30(48)27(45)23(13-41)59-36/h3-10,18,23-25,27-38,41-43,45-53H,11-17H2,1-2H3/t23-,24-,25-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36-,37-,38+,40-/m1/s1 |
| Smiles | CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cremastra Appendiculata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pleione Bulbocodioides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pleione Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients