Hemiphroside A
PubChem CID: 91884993
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| Compound Synonyms | Hemiphroside A, 165338-27-2, FS-10460, -D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl 3-O--D-glucopyranosyl-, 4-[3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (E)- |
|---|---|
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C31H40O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKUXVDUAEAQCSK-MJLPRLLOSA-N |
| Fcsp3 | 0.5161290322580645 |
| Logs | -4.237 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.436 |
| Compound Name | Hemiphroside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.232 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 668.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0300351702127695 |
| Inchi | InChI=1S/C31H40O16/c1-41-19-7-4-16(11-18(19)35)9-10-43-30-27(40)29(47-31-26(39)25(38)24(37)21(13-32)44-31)28(22(14-33)45-30)46-23(36)8-5-15-3-6-17(34)20(12-15)42-2/h3-8,11-12,21-22,24-35,37-40H,9-10,13-14H2,1-2H3/b8-5+/t21-,22-,24-,25+,26-,27-,28-,29-,30-,31+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients