Apiole (parsley)
PubChem CID: 10659
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| Compound Synonyms | Apiole, 523-80-8, Apioline, Apiol, Apiole (parsley), Parsley apiole, Parsley camphor, Parsley apiol, Petersiliencampher, 5-Allyl-4,7-dimethoxy-1,3-benzodioxole, 4,7-DIMETHOXY-5-(2-PROPANYL)-1,3-BENZODIOXOLE, 1,3-Benzodioxole, 4,7-dimethoxy-5-(2-propenyl)-, NSC 9070, 5-Allyl-4,7-dimethoxybenzo[d][1,3]dioxole, 1-Allyl-2,5-dimethoxy-3,4-methylenedioxybenzene, APIOLUM, QQ67504PXO, 4,7-Dimethoxy-5-(2-propenyl)-1,3-benzodioxole, 5-Allyl-4,7-dimethoxy-1,3-benzodioxol, APIOLE, PARSLEY, NSC-9070, EINECS 208-349-2, BRN 0195747, UNII-QQ67504PXO, 1,3-Benzodioxole, 4,7-dimethoxy-5-(2-propen-1-yl)-, AI3-14843, BENZENE, 1-ALLYL-2,5-DIMETHOXY-3,4-(METHYLENEDIOXY)-, CHEBI:70353, NSC9070, 4,7-Dimethoxy-5-(2-propen-1-yl)-1,3-Benzodioxole, 1-Allyl-2,5-dimethoxy-3,4-(methylenedioxy)benzene, 4,7-dimethoxy-5-(prop-2-en-1-yl)-2H-1,3-benzodioxole, Camphre de Persil, Apiol1503, Spectrum_000400, APIOLE [VANDF], APIOLUM [HPUS], Spectrum2_000419, Spectrum3_001283, Spectrum4_001643, Spectrum5_001718, 4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole, BSPBio_002885, KBioGR_002105, KBioSS_000880, SPECTRUM390001, SCHEMBL497412, SPBio_000378, APIOLE (PARSLEY) [MI], CHEMBL1560118, DTXSID4041236, KBio2_000880, KBio2_003448, KBio2_006016, KBio3_002105, CCG-39582, MFCD00047270, MSK179657, STK664284, 1-Allyl-2,4-(methylenedioxy)benzene, AKOS003398564, 1, 4,7-dimethoxy-5-(2-propenyl)-, ApiolineApiole (parsley), Parsley apiole, NCGC00094551-01, NCGC00094551-02, NCGC00094551-03, FS-10667, 5-allyl-4,7-dimethoxy-benzo-1,3-dioxole, Benzene,5-dimethoxy-3,4-(methylenedioxy)-, DB-052116, HY-135217, 5-Allyl-4,7-dimethoxy-1,3-benzodioxole #, CS-0109902, NS00032497, WLN: T56 BO DO CHJ FO1 H2U1 IO1, G88932, Apioline, Apiol, Parsley apiole, Parsley camphor, SR-05000002460, SR-05000002460-1, 1-Allyl-2,5-dimethoxy-3, 4-(methylenedioxy)benzene, 1-Allyl-2,5-dimethoxy-3,4-(methylenedioxy)-Benzene, 4,7-dimethoxy-5-(prop-2-en-1-yl)-1,3-benzodioxole, Q21071561, 4,7-Dimethoxy-5-(2-propenyl)-1,3-benzodioxole, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | C=CCcccOC))ccc6OC)))OCO5 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzodioxoles |
| Description | Occurs in Sassafras albidum (sassafras) and Anethum graveolens (dill) Apiol is an organic chemical compound, also known as parsley apiol, apiole or parsley camphor. It is found in celery, parsley seeds, and the essential oil of parsley. Heinrich Christoph Link, an apothecary in Leipzig, discovered the substance in 1715 as greenish crystals reduced by steam from oil of parsley. In 1855 Joret and Homolle discovered that apiol was an effective treatment of amenorrea or lack of menstruation., In medicine it has been used, as essential oil or in purified form, for the treatment of menstrual disorders. It is an irritant and in high doses it is toxic and can cause liver and kidney damage. |
| Scaffold Graph Node Level | C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 243.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P51450, P16050, P08684, O94782, Q9NPD5, Q9Y6L6, Q7BGE6, n.a. |
| Iupac Name | 4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Class | Benzodioxoles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT792, NPT109 |
| Xlogp | 2.7 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QQRSPHJOOXUALR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.885 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 2.605 |
| Synonyms | 1-Allyl-2,5-dimethoxy-3, 4-(methylenedioxy)benzene, 1-Allyl-2,5-dimethoxy-3,4-(methylenedioxy)-benzene, 1-Allyl-2,5-dimethoxy-3,4-(methylenedioxy)benzene, 1-Allyl-2,5-dimethoxy-3,4-methylenedioxybenzene, 1,3-Benzodioxole, 4, 7-dimethoxy-5-(2-propenyl)-, 1,3-Benzodioxole, 4,7-dimethoxy-5-(2-propen-1-yl)-, 1,3-Benzodioxole, 4,7-dimethoxy-5-(2-propenyl)-, 4,7-Dimethoxy-5-(2-propen-1-yl)-1,3-benzodioxole, 4,7-Dimethoxy-5-(2-propenyl)-1,3-benzodioxole, 4,7-Dimethoxy-5-(2-propenyl)-1,3-benzodioxole, 9CI, 5-Allyl-4,7-dimethoxy-1,3-benzodioxol, 5-Allyl-4,7-dimethoxy-1,3-benzodioxole, Apiol, Apiole (parsley), Apioline, Benzene, 1-allyl-2,5-dimethoxy-3, 4-(methylenedioxy)-, Benzene, 1-allyl-2,5-dimethoxy-3,4-(methylenedioxy)-, Camphre de persil, Parsley apiol, Parsley apiole, Parsley camphor, Petersiliencampher, 4,7-Dimethoxy-5-(2-propenyl)-1,3-benzodioxole, 9ci, apiol, apiole, parsley apiole |
| Substituent Name | Benzodioxole, Anisole, Alkyl aryl ether, Benzenoid, Oxacycle, Ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | C=CC, c1cOCO1, cOC |
| Compound Name | Apiole (parsley) |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 222.24 |
| 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 |
| Esol | -2.963887999999999 |
| Inchi | InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3 |
| Smiles | COC1=C2C(=C(C(=C1)CC=C)OC)OCO2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzodioxoles |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Caven (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699797 - 2. Outgoing r'ship
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FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Anethum Sowa (Plant) Rel Props:Reference:ISBN:9788172361150 - 5. Outgoing r'ship
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