[(2R,3S,4S,5R,6S)-6-[3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID: 11656956
Connections displayed (default: 10).
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| Topological Polar Surface Area | 227.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 844.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C27H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZCOWROLPVDVCR-XMPPFBFMSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.898 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.023 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 558.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.103050400000002 |
| Inchi | InChI=1S/C27H26O13/c28-15-5-13(2-1-12-3-4-17(29)18(30)7-12)6-16(10-15)39-27-25(36)24(35)23(34)21(40-27)11-38-26(37)14-8-19(31)22(33)20(32)9-14/h1-10,21,23-25,27-36H,11H2/b2-1+/t21-,23-,24+,25-,27-/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Heterophylloides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Cibarius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Carica Pennata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hylotelephium Telephium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Veratrum Dahuricum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vernonia Menthaefolia (Plant) Rel Props:Source_db:cmaup_ingredients