6-O-Caffeoylarbutin
PubChem CID: 15689808
Connections displayed (default: 10).
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| Compound Synonyms | 6-O-Caffeoylarbutin, 136172-60-6, Robustaside B, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, RobustasideB, DTXSID401347718, HY-N2720, AKOS030573694, DA-49946, FS-10317, CS-0023204, -D-Glucopyranoside, 4-hydroxyphenyl, 6-[3-(3,4-dihydroxyphenyl)-2-propenoate], (E)-, 6'-O-Caffeoylarbutin, |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;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-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C21H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OONDLKCAZJZRCW-CTPWMPFQSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.442 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.049 |
| Compound Name | 6-O-Caffeoylarbutin |
| 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 | -2.861713012903226 |
| Inchi | InChI=1S/C21H22O10/c22-12-3-5-13(6-4-12)30-21-20(28)19(27)18(26)16(31-21)10-29-17(25)8-2-11-1-7-14(23)15(24)9-11/h1-9,16,18-24,26-28H,10H2/b8-2+/t16-,18-,19+,20-,21-/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=CC(=C(C=C3)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Subelliptica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Myroxylon Peruiferum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rhodiola Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients