Ascaridole
PubChem CID: 10545
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| Compound Synonyms | ASCARIDOLE, 512-85-6, Ascaridol, 1,4-Peroxido-p-menthene-2, Ascaridiol, 1,4-Peroxy-p-menth-2-ene, 1,4-Epidioxy-p-menth-2-ene, Ascaricum, Ascarisin, Askaridol, cis-Ascaridole, 2,3-Dioxabicyclo[2.2.2]oct-5-ene, 1-methyl-4-(1-methylethyl)-, NSC 406266, CHEBI:2866, 1-Methyl-4-(1-methylethyl)-2,3-dioxabicyclo(2.2.2)oct-5-ene, 1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene, 2,3-Dioxabicyclo(2.2.2)oct-5-ene, 1-isopropyl-4-methyl-, 2,3-Dioxabicyclo(2.2.2)oct-5-ene, 1-methyl-4-(1-methylethyl)-, 1,4-Epidioxy-2-p-menthene, NSC-406266, NSC-406924, p-Menth-2-ene, 1,4-epidioxy-, 1-methyl-4-(1-methylethyl)-2,3-dioxabicyclo[2.2.2]oct-5-ene, EINECS 208-147-4, UNII-1718D0GEVJ, 2, 1-isopropyl-4-methyl-, p-Menth-2-ene,4-epidioxy-, AI3-11049, 1-Isopropyl-4-methyl-2,3-Dioxabicyclo(2.2.2)oct-5-ene, 1-Isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene, 4-methyl-1-(propan-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene, 2, 1-methyl-4-(1-methylethyl)-, WLN: T66 A B AO BO DUTJ CY F, Ascaridole (organic peroxide) [Forbidden], Uncinacina, Ascapurin, 4-methyl-1-(propan-2-yl)-2,3-dioxabicyclo(2.2.2)oct-5-ene, 1-methyl-4-(propan-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene, Kebal II, SCHEMBL156673, 1, 4-Peroxy-p-menth-2-ene, CHEMBL467614, 1, 4-Epidioxy-p-menth-2-ene, NSC406266, NSC406924, AKOS004910035, FA179595, TS-08412, HY-118494, CS-0066135, NS00010548, C09836, G86204, Q419442, 1-isopropyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene, 1-Isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene #, 1-Methyl-4-(1-methylethyl)-2,3-dioxabicyclo[2.2.2]oct-5-ene, 9CI, 208-147-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC1CC2 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | CCCCCCOO6))C=C6))C)))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Dioxanes |
| Description | Said to be the major constituent of oil of Peumus boldus (boldo) Ascaridole is a natural organic compound classified as a bicyclic monoterpene that has an unusual bridging peroxide functional group. It is the primary constituent of the oil of Mexican Tea (Dysphania ambrosioides, formerly Chenopodium ambrosioides)., It is a colorless liquid that is soluble in most organic solvents. Like other low molecular weight organic peroxides, it is unstable and prone to explosion when heated or treated with organic acids. Ascaridole is found in cardamom, fruits, and lambsquarters. |
| Scaffold Graph Node Level | C1CC2CCC1OO2 |
| Classyfire Subclass | 1,2-dioxanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 222.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene |
| Prediction Hob | 1.0 |
| Class | Dioxanes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1,2-dioxanes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O2 |
| Scaffold Graph Node Bond Level | C1=CC2CCC1OO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGYMHQJELJYRQS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -2.73 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 2.434 |
| Synonyms | 1-Isopropyl-4-methyl-2,3-dioxabicyclo(2.2.2)oct-5-ene, 1-Isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene, 1-Isopropyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene, 1-Methyl-4-(1-methylethyl)-2,3-dioxabicyclo(2.2.2)oct-5-ene, 1-methyl-4-(1-methylethyl)-2,3-dioxabicyclo[2.2.2]oct-5-ene, 1-Methyl-4-(1-methylethyl)-2,3-dioxabicyclo[2.2.2]oct-5-ene, 9CI, 1, 4-Epidioxy-p-menth-2-ene, 1, 4-Peroxy-p-menth-2-ene, 1,4-Epidioxy-2-p-menthene, 1,4-Epidioxy-p-menth-2-ene, 1,4-Peroxido-p-menthene-2, 1,4-Peroxy-p-menth-2-ene, 2,3-Dioxabicyclo(2.2.2)oct-5-ene, 1-isopropyl-4-methyl-, 2,3-Dioxabicyclo[2.2.2]oct-5-ene, 1-isopropyl-4-methyl-, 4-methyl-1-(propan-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene, Ascapurin, Ascaricum, Ascaridiol, Ascaridol, Ascaridole (organic peroxide), Ascaridole (organic peroxide) [forbidden], Ascaridole epoxide, Ascarisin, Askaridol, Cis-ascaridole, Kebal II, p-Menth-2-ene, 1,4-epidioxy-, Uncinacina, 1-Methyl-4-(1-methylethyl)-2,3-dioxabicyclo[2.2.2]oct-5-ene, 1, 4-Epidioxy-P-menth-2-ene, 1, 4-Peroxy-P-menth-2-ene, 1,4-Epidioxy-2-P-menthene, 1-Methyl-4-(1-methylethyl)-2,3-dioxabicyclo[2.2.2]oct-5-ene, 9ci, 4-Methyl-1-(propan-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene, cis-Ascaridole, ascaridol, ascaridole, ascaridole” |
| Esol Class | Soluble |
| Functional Groups | CC=CC, COOC |
| Compound Name | Ascaridole |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.2345632 |
| Inchi | InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3 |
| Smiles | CC(C)C12CCC(C=C1)(OO2)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 1,2-dioxanes |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701140 - 2. Outgoing r'ship
FOUND_INto/from Alpinia Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700297 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Abrotanum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100105 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100105 - 5. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100105 - 6. Outgoing r'ship
FOUND_INto/from Artemisia Persica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699162 - 7. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100105 - 8. Outgoing r'ship
FOUND_INto/from Chenopodium Album (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Chenopodium Ambrosioides (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3491 - 11. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3491 - 12. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3491 - 13. Outgoing r'ship
FOUND_INto/from Drimys Winteri (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21221059 - 14. Outgoing r'ship
FOUND_INto/from Dysphania Ambrosioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9701011 - 15. Outgoing r'ship
FOUND_INto/from Dysphania Botrys (Plant) Rel Props:Reference:ISBN:9780387706375 - 16. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Illicium Griffithii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698561 - 18. Outgoing r'ship
FOUND_INto/from Marrubium Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700065 - 19. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698713 - 20. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128 - 21. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21221059 - 22. Outgoing r'ship
FOUND_INto/from Thymus Fedtschenkoi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036 - 23. Outgoing r'ship
FOUND_INto/from Thymus Migricus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036 - 24. Outgoing r'ship
FOUND_INto/from Verbascum Thapsus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644063 - 25. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all