2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5,7-trihydroxy-3H-chromen-4-one
PubChem CID: 132499769
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| Compound Synonyms | CHEMBL4095230 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5,7-trihydroxy-3H-chromen-4-one |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 7.7 |
| Molecular Formula | C26H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQLDGVVHXUHEEY-HZJYTTRNSA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -3.047 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.225 |
| Compound Name | 2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5,7-trihydroxy-3H-chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 430.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.598752806451614 |
| Inchi | InChI=1S/C26H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)20-23(29)25-22(28)18-21(27)19-24(25)31-26/h6-7,9-10,18-19,27-28,30H,2-5,8,11-17,20H2,1H3/b7-6-,10-9- |
| Smiles | CCCCC/C=C\C/C=C\CCCCCCCC1(CC(=O)C2=C(C=C(C=C2O1)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Cumini (Plant) Rel Props:Source_db:cmaup_ingredients