(9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
PubChem CID: 5317309
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| Compound Synonyms | Falcarindiol, (9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol, Falcalindiol, CHEMBL464796, Heptadeca-1,9-diene-4,6-diyne-3,8-diol, 55297-87-5, 1,9-Heptadecadiene-4,6-diyne-3,8-diol, SCHEMBL22645252, BDBM50606905, Cis-heptadec-1,9-diene-4,6-diyne-3,8-diol, (Z)-Heptadeca-1,9-dien-4,6-diyne-3,8-diol, 1,9-Heptadecadiene-4,6-diyne-3,8-diol, (9Z)-, 9Z,17-octadecadiene-12,14-diyne-1,11,16-triol,1-acetate, InChI=1/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Description | Constituent of roots of several plants including the common carrot (Daucus carota) and Angelica acutiloba (Dong Dang Gui). Falcarindiol is found in many foods, some of which are wild carrot, carrot, garden tomato (variety), and caraway. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | 4.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Molecular Formula | C17H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QWCNQXNAFCBLLV-UVTDQMKNSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -3.894 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.415 |
| Synonyms | 1,9-Heptadecadiene-4,6-diyne-3,8-diol, Falcalindiol, Falcarindiol, Heptadeca-1,9-diene-4,6-diyne-3,8-diol |
| Compound Name | (9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 260.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 260.399 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -3.6857373999999994 |
| Inchi | InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10- |
| Smiles | CCCCCCC/C=C\C(C#CC#CC(C=C)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Long-chain fatty alcohols |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Aralia Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Levisticum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all - 14. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all - 15. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:fooddb_chem_all - 17. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Seseli Yunnanense (Plant) Rel Props:Source_db:cmaup_ingredients