2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5,7-trihydroxy-6,8-dimethyl-3H-chromen-4-one
PubChem CID: 132499770
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| Compound Synonyms | CHEMBL4078699 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5,7-trihydroxy-6,8-dimethyl-3H-chromen-4-one |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 8.5 |
| Molecular Formula | C28H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANLIMETYYHCABD-MURFETPASA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -3.178 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.08 |
| Compound Name | 2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5,7-trihydroxy-6,8-dimethyl-3H-chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 458.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.223907254545456 |
| Inchi | InChI=1S/C28H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)20-23(29)24-26(31)21(2)25(30)22(3)27(24)33-28/h8-9,11-12,30-32H,4-7,10,13-20H2,1-3H3/b9-8-,12-11- |
| Smiles | CCCCC/C=C\C/C=C\CCCCCCCC1(CC(=O)C2=C(C(=C(C(=C2O1)C)O)C)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