(2S,3'S,4'R,5'R,7S)-3',4,4',5',7-pentahydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[3H-1-benzofuran-2,2'-oxane]-6-one
PubChem CID: 45276863
Connections displayed (default: 10).
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| Topological Polar Surface Area | 264.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3'S,4'R,5'R,7S)-3',4,4',5',7-pentahydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[3H-1-benzofuran-2,2'-oxane]-6-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.4 |
| Molecular Formula | C27H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBZIPKJEUVMIGV-OGTJPSRISA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -2.416 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.707 |
| Compound Name | (2S,3'S,4'R,5'R,7S)-3',4,4',5',7-pentahydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[3H-1-benzofuran-2,2'-oxane]-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 594.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.1849506857142884 |
| Inchi | InChI=1S/C27H30O15/c28-8-15-19(34)20(35)21(36)25(41-15)27(39)22(37)16(13(30)6-3-10-1-4-11(29)5-2-10)17(32)12-7-26(42-24(12)27)23(38)18(33)14(31)9-40-26/h1-6,14-15,18-21,23,25,28-29,31-36,38-39H,7-9H2/b6-3+/t14-,15-,18-,19-,20+,21-,23+,25-,26+,27-/m1/s1 |
| Smiles | C1[C@H]([C@H]([C@@H]([C@]2(O1)CC3=C(O2)[C@](C(=O)C(=C3O)C(=O)/C=C/C4=CC=C(C=C4)O)([C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients