[5-benzyl-2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] 3-(4-hydroxyphenyl)propanoate
PubChem CID: 14502624
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC(CC2CCCCC2)C(CC2CCCCC2)C1 |
| Deep Smiles | OC[C@H]O[C@@H]OcccO)ccc6Ccccccc6)))))))))OC=O)CCcccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC(OC2CCCCO2)C(CC2CCCCC2)C1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [5-benzyl-2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] 3-(4-hydroxyphenyl)propanoate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H30O10 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)Oc1ccc(OC2CCCCO2)c(Cc2ccccc2)c1 |
| Inchi Key | XFNRKNPALRWYCF-TWHDSSIESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | punarnavoside |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cO, cOC(C)=O, cO[C@@H](C)OC |
| Compound Name | [5-benzyl-2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] 3-(4-hydroxyphenyl)propanoate |
| Exact Mass | 526.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 526.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H30O10/c29-15-23-25(33)26(34)27(35)28(38-23)37-21-14-20(31)22(13-18(21)12-17-4-2-1-3-5-17)36-24(32)11-8-16-6-9-19(30)10-7-16/h1-7,9-10,13-14,23,25-31,33-35H,8,11-12,15H2/t23-,25-,26+,27-,28-/m1/s1 |
| Smiles | C1=CC=C(C=C1)CC2=CC(=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)CCC4=CC=C(C=C4)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Boerhavia Diffusa (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788171360536; ISBN:9788172363130