Apigravin
PubChem CID: 85982833
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| Compound Synonyms | Apigravin, 72963-64-5, UNII-HGO0093557, HGO0093557, 2H-1-Benzopyran-2-one, 7-hydroxy-8-methoxy-6-(3-methyl-2-buten-1-yl)-, 2H-1-Benzopyran-2-one, 7-hydroxy-8-methoxy-6-(3-methyl-2-butenyl)-, CHEBI:174409, DTXSID501162808, HY-N11169, 7-Hydroxy-8-methoxy-6-prenylcoumarin, DA-50641, CS-0639031, Q27279921, 7-hydroxy-8-methoxy-6-(3-methylbut-2-enyl)chromen-2-one, 7-Hydroxy-8-methoxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 7-Hydroxy-8-methoxy-6-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | COccO)cCC=CC)C))))ccc6oc=O)cc6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Isolated from Apium graveolens. Apigravin is found in wild celery and green vegetables. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 395.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 7-hydroxy-8-methoxy-6-(3-methylbut-2-enyl)chromen-2-one |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycoumarins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | NYTURSQQJRVHPG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 7-Hydroxy-8-methoxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 7-Hydroxy-8-methoxy-6-prenylcoumarin, Apigravin, apigravin |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Apigravin |
| Kingdom | Organic compounds |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H16O4/c1-9(2)4-5-10-8-11-6-7-12(16)19-14(11)15(18-3)13(10)17/h4,6-8,17H,5H2,1-3H3 |
| Smiles | CC(=CCC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 7-hydroxycoumarins |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all