7-(2-Apiosylglucosyl)apigenin
PubChem CID: 5840046
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| Compound Synonyms | Apioside, 26544-34-3, 7-(2-Apiosylglucosyl)apigenin, MEGxp0_000965, SCHEMBL16352045, ACon1_001125, Flavone base + 3O, O-Hex-Pen, NTDLXWMIWOECHG-UHFFFAOYSA-N, AKOS040745127, NCGC00169653-01, DB-046978, BRD-A50964568-001-01-5, Apigenin 7-O-.beta.-D-apiofuranosyl(1->2)-.beta.-D-glucopyranoside, 7-[(3-{[3,4-DIHYDROXY-4-(HYDROXYMETHYL)OXOLAN-2-YL]OXY}-4,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL)OXY]-5-HYDROXY-2-(4-HYDROXYPHENYL)CHROMEN-4-ONE |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 40.0 |
| Description | Constituent of parsley (Petroselinum crispum) and of the flowers of Anthemis nobilis (Roman chamomile). First isol. in 1843 Apiin is a chemical compound isolated from parsley and celery. Apiin is found in many foods, some of which are parsley, german camomile, green bell pepper, and roman camomile. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00204, P22309 |
| Iupac Name | 7-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Class | Naphthalenes |
| Xlogp | -0.4 |
| Superclass | Benzenoids |
| Subclass | Phenylnaphthalenes |
| Molecular Formula | C26H28O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTDLXWMIWOECHG-UHFFFAOYSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.667 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | 0.591 |
| Synonyms | 7-(2-Apiosylglucosyl)apigenin, Apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside], Apigenin-7-apioglucoside, Apiin, Apioside, 6''-Acetylapiin |
| Compound Name | 7-(2-Apiosylglucosyl)apigenin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.148 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 564.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Esol | -2.449375200000002 |
| Inchi | InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2 |
| Smiles | C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Phenylnaphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Anthriscus Cerefolium (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Euphorbia Maculata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients