(+)-Phylliroside
PubChem CID: 21722933
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| Compound Synonyms | (+)-Phylliroside, 74957-57-6, (+)-Pinoresinol monomethyl ether O-, A-D-glucoside, (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (+)-Pinoresinol monomethyl ether 4-O-beta-D-glucoside, HY-N7982, AKOS040763760, DA-68982, CS-0138921, D85074, (+)-Pinoresinol monomethyl ether O-beta-D-glucoside, (+)-Pinoresinol monomethyl ether O-, A-D-glucopyranoside, (+)-PINORESINOL MONOMETHYL ETHER 4-O-??-D-GLUCOSIDE, (+)-PINORESINOL MONOMETHYL ETHER 4-O-, cent-D-GLUCOSIDE |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C27H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFFCKOBAHMGTMW-UZAJXFTPSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.132 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.752 |
| Compound Name | (+)-Phylliroside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8788438105263165 |
| Inchi | InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21+,22+,23-,24+,25+,26+,27+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heynea Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypericum Prolificum (Plant) Rel Props:Source_db:cmaup_ingredients