Tonghaosu, (E)-
PubChem CID: 5352496
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (E)-Tonghaosu, trans-Enyne-dicycloether, (E)-En-yn-dicycloether, Tonghaosu, (E)-, 50257-98-2, UNII-2G35N7UJFC, 2G35N7UJFC, 1,6-Dioxaspiro(4.4)non-3-ene, 2-(2,4-hexadiyn-1-ylidene)-, (2E)-, (2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene, tonghaosu, En-yn-dicycloether, 1,6-Dioxaspiro[4.4]non-3-ene, 2-(2,4-hexadiynylidene)-, (E)-, 2-(2',4'-hexadiynylidene)-1,6-dioxaspiro(4,4)-non-3-ene, 2-(2',4'-hexadiynylidene)-1,6-dioxaspiro[4,4]-non-3-ene, 1,6-Dioxaspiro[4.4]non-3-ene, 2-(2,4-hexadiyn-1-ylidene)-, (2E)-, trans-En-yn-dicycloether, (Z)-En-yn-dicycloether, 2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-ene, SCHEMBL3660561, WTRXKCNFPMTAJV-KPKJPENVSA-N, (7E)-4-Deoxy-2,3-dihydromycosinol, FS-10561, EN300-10011193, Q27254693, TRANS-EN-YN-DICYCLOETHER (CONSTITUENT OF CHAMOMILE), (E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.4]non-3-ene, (E)-2-(Hexa-2,4-diynylidene)-1,6-dioxaspiro[4.4]non-3-ene, 1,6-Dioxaspiro[4.4]non-3-ene, 2-(2,4-hexadiynylidene)-, (2E)-, trans-2-(Hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-en, TRANS-EN-YN-DICYCLOETHER (CONSTITUENT OF CHAMOMILE) [DSC], (2E)-2-(2,4-HEXADIYNYLIDENE)-1,6-DIOXASPIRO(4,4)NON-3-ENE |
|---|---|
| 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 | CC1CCC2(CCCC2)C1 |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CC#CC#C/C=CC=CCO5)CCCO5 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Description | (7e)-4-deoxy-2,3-dihydromycosinol, also known as tonghaosu, is a member of the class of compounds known as ketals. Ketals are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals (7e)-4-deoxy-2,3-dihydromycosinol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (7e)-4-deoxy-2,3-dihydromycosinol can be found in german camomile, which makes (7e)-4-deoxy-2,3-dihydromycosinol a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | CC1CCC2(CCCO2)O1 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.5 |
| Superclass | Organic oxygen compounds |
| Subclass | Ethers |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H12O2 |
| Scaffold Graph Node Bond Level | C=C1C=CC2(CCCO2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTRXKCNFPMTAJV-KPKJPENVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.783 |
| Rotatable Bond Count | 1.0 |
| State | solid |
| Logd | 3.473 |
| Synonyms | (7E)-4-Deoxy-2,3-dihydromycosinol, (E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.4]non-3-ene, (E)-En-yn-dicycloether, (E)-Tonghaosu, 1,6-Dioxaspiro[4.4]non-3-ene, 2-(2,4-hexadiyn-1-ylidene)-, (2E)-, 1,6-Dioxaspiro[4.4]non-3-ene, 2-(2,4-hexadiynylidene)-, (2E)- (9CI), 1,6-Dioxaspiro[4.4]non-3-ene, 2-(2,4-hexadiynylidene)-, (E)-, trans-2-(Hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-ene, trans-Enyne-dicycloether, 2-(2',4'-Hexadiynylidene)-1,6-dioxaspiro(4,4)-non-3-ene, Tonghaosu, (e)-en-yn-dicycloether, en-yn-dicycloether, trans-ene-ynedicycloether |
| Esol Class | Soluble |
| Functional Groups | CC#CC#C/C=C1C=CC(C)(OC)O1 |
| Compound Name | Tonghaosu, (E)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 200.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 200.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.6627693999999993 |
| Inchi | InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7+ |
| Smiles | CC#CC#C/C=C/1\C=CC2(O1)CCCO2 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Ketals |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Reference:ISBN:9788172361792