CID 46887429
PubChem CID: 46887429
Connections displayed (default: 10).
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| Compound Synonyms | Falcarindiol, CHEMBL1094112 |
|---|---|
| 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;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (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-KJGFWLTQSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -3.996 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.681 |
| Compound Name | CID 46887429 |
| 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#CC(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 - 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 Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Oplopanax Elatus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients