CID 131752609
PubChem CID: 131752609
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| Compound Synonyms | Citrusin D, CHEBI:175342, 2-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCCC2CCCCC2)CC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OCCOCOC/C=Ccccccc6)OC)))O)))))))))CCC6O))O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Fatty acyls |
| Description | Isolated from Citrus limon (lemon), Citrus unshiu (Satsuma mandarin), Fortunella japonica (round kumquat) and Pinus sylvestris (Scotch pine). Citrusin D is found in citrus and fruits. |
| Scaffold Graph Node Level | C1CCC(CCCOC2CCCCO2)CC1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acyl glycosides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O8 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)COC1CCCCO1 |
| Inchi Key | JOIDTHZGWZZGMU-IHWYPQMZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | Citrusin D, Isoconiferin, citrusin d |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)OC, c/C=CC, cO, cOC |
| Compound Name | CID 131752609 |
| Kingdom | Organic compounds |
| Exact Mass | 342.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 342.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H22O8/c1-22-11-7-9(4-5-10(11)18)3-2-6-23-16-15(21)14(20)13(19)12(8-17)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2- |
| Smiles | COC1=C(C=CC(=C1)/C=C\COC2C(C(C(C(O2)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:ISBN:9788185042145