[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID: 101504860
Connections displayed (default: 10).
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| Topological Polar Surface Area | 292.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C36H36O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMBPOFNUAXGRBB-PAKUIOOISA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.735 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.52 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 756.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 756.19 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 756.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.289510681481486 |
| Inchi | InChI=1S/C36H36O18/c37-13-22-26(43)30(47)34(54-35-31(48)29(46)27(44)23(52-35)14-49-24(42)9-6-15-4-2-1-3-5-15)36(51-22)53-33-28(45)25-20(41)11-17(38)12-21(25)50-32(33)16-7-8-18(39)19(40)10-16/h1-12,22-23,26-27,29-31,34-41,43-44,46-48H,13-14H2/b9-6+/t22-,23-,26-,27-,29+,30+,31-,34-,35+,36+/m1/s1 |
| Smiles | C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients