CID 24720994
PubChem CID: 24720994
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| Compound Synonyms | Liriodendrin, 39432-56-9, (2S,3R,4S,5S,6R)-2-[4-[(3R,3Ar,6S,6aS)-6-[3,5-dimethoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 573-44-4, AC-34059, Acanthoside D, Syringaresinol 4,4'-O-bis--D-glucoside |
|---|---|
| Topological Polar Surface Area | 254.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[(3R,3aR,6S,6aS)-6-[3,5-dimethoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C34H46O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FFDULTAFAQRACT-MDXYHMFDSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.1 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.033 |
| Compound Name | CID 24720994 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 742.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 742.268 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 742.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.954258030769234 |
| Inchi | InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16+,21+,22-,23+,24-,25-,26+,27+,28-,29-,30+,33-,34+ |
| Smiles | COC1=CC(=CC(=C1O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)OC)[C@@H]3[C@@H]4CO[C@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Gracilistylus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gentiana Crassicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Gentiana Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Gentiana Straminea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Kalopanax Septemlobus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Vigna Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Vigna Umbeuata (Plant) Rel Props:Source_db:cmaup_ingredients