[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 162962296
Connections displayed (default: 10).
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| Topological Polar Surface Area | 213.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C30H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WSBRSNYQSKBARE-YMIJDRNOSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.436 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.187 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 594.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.302759651162794 |
| Inchi | InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-27(37)28(38)29(39)30(43-24)41-17-10-20(34)26-21(35)12-22(42-23(26)11-17)15-4-7-18(32)19(33)9-15/h1-12,24,27-34,37-39H,13H2/t24-,27-,28+,29-,30-/m1/s1 |
| Smiles | C1=CC(=CC=C1C=CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients