Apiumoside
PubChem CID: 131752524
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| Compound Synonyms | Apiumoside, CHEBI:172744, [3,4,5-trihydroxy-6-[2-(9-hydroxy-7-oxo-2,3-dihydrouro[3,2-g]chromen-2-yl)propan-2-yloxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC(CCC2CC3CC4CCC(C)CC4CC3C2)C1 |
| Np Classifier Class | Furocoumarins |
| Deep Smiles | O=COCCOCOCCCccO5)cO)ccc6)ccc=O)o6)))))))))))C)C)))CCC6O))O))O)))))))/C=C/cccccc6))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Constituent of Apium graveolens. Apiumoside is found in wild celery and green vegetables. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCCC(OCC2CC3CC4CCC(O)OC4CC3O2)O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-[2-(9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl)propan-2-yloxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Class | Coumarins and derivatives |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanocoumarins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H30O12 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(OCC2Cc3cc4ccc(=O)oc4cc3O2)O1 |
| Inchi Key | PUPQENMYBCRTJC-WEVVVXLNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | Apiumoside, {3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid, apiumoside |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)OC, c/C=C/C(=O)OC, c=O, cO, cOC, coc |
| Compound Name | Apiumoside |
| Kingdom | Organic compounds |
| Exact Mass | 570.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 570.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C29H30O12/c1-29(2,19-12-16-11-15-6-10-21(32)40-26(15)25(36)27(16)39-19)41-28-24(35)23(34)22(33)18(38-28)13-37-20(31)9-5-14-3-7-17(30)8-4-14/h3-11,18-19,22-24,28,30,33-36H,12-13H2,1-2H3/b9-5+ |
| Smiles | CC(C)(C1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)OC4C(C(C(C(O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Psoralens |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all