Robustaside D
PubChem CID: 38358972
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| Compound Synonyms | Robustaside D, 262352-32-9, CHEBI:70146, beta-D-Glucopyranoside, 4-hydroxyphenyl, 6-[(2E)-3-(1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)-2-propenoate], CHEMBL1667883, DTXSID401112355, MKA35232, AKOS040735178, NCGC00385351-01, Q27138486, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate, 4-hydroxyphenyl 6-O-[(2E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]-beta-D-glucopyranoside, I(2)-D-Glucopyranoside, 4-hydroxyphenyl, 6-[(2E)-3-(1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)-2-propenoate] |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C21H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQIQKULTIAJZKL-VHFDLOJPSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.427 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.069 |
| Compound Name | Robustaside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.3828872064516133 |
| Inchi | InChI=1S/C21H22O10/c22-12-1-3-14(4-2-12)30-20-19(27)18(26)17(25)15(31-20)11-29-16(24)7-10-21(28)8-5-13(23)6-9-21/h1-10,15,17-20,22,25-28H,11H2/b10-7+/t15-,17-,18+,19-,20-/m1/s1 |
| Smiles | C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3(C=CC(=O)C=C3)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cacalia Robusta (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Cinchona Robusta (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Derris Robusta (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Embelia Robusta (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Eria Robusta (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Eucalyptus Robusta (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Leea Robusta (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Machilus Robusta (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Shorea Robusta (Plant) Rel Props:Reference: