1,9-Heptadecadiene-4,6-diyne-3,8-diol
PubChem CID: 6436239
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| Compound Synonyms | Falcarindiol, 55297-87-5, (Z)-Falcarindiol, (+)-Falcarindiol, 8G3AW3GYU8, Falcalindiol, 1,9-Heptadecadiene-4,6-diyne-3,8-diol, CHEBI:69236, 1,9-Heptadecadiene-4,6-diyne-3,8-diol, (3S,8S,9Z)-, Heptadeca-1,9-diene-4,6-diyne-3,8-diol, UNII-8G3AW3GYU8, CHEMBL425677, MEGxp0_000391, (3S,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol, ACon1_000065, HY-N0364, FB74223, NCGC00168828-01, MS-23672, CS-0008913, Falcarindiol, 1,9-Heptadecadiene-4,6-diyne-3,8-diol, Q60998696, (3S,8S,9Z)-1,9-Heptadecadiene-4,6-diyne-3,8-diol, (3S,8S,Z)-Heptadeca-1,9-dien-4,6-diyne-3,8-diol, 1,9-Heptadecadiene-4,6-diyne-3,8-diol, [S-[R*,R*-(Z)]]- |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P37231 |
| Iupac Name | (3S,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C17H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QWCNQXNAFCBLLV-RCQSYPNMSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -4.098 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.754 |
| Compound Name | 1,9-Heptadecadiene-4,6-diyne-3,8-diol |
| 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 |
| 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-/t16-,17-/m0/s1 |
| Smiles | CCCCCCC/C=C\[C@@H](C#CC#C[C@H](C=C)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cocculus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Oplopanax Horridus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Pastinaca Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Piscidia Piscipula (Plant) Rel Props:Source_db:npass_chem_all