2,5,7-trihydroxy-6,8-dimethyl-2-[(Z)-pentadec-10-enyl]-3H-chromen-4-one
PubChem CID: 137643363
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| Compound Synonyms | CHEMBL4086544 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5,7-trihydroxy-6,8-dimethyl-2-[(Z)-pentadec-10-enyl]-3H-chromen-4-one |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 8.1 |
| Molecular Formula | C26H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPNKPPFPAOEANQ-FPLPWBNLSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -3.564 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.264 |
| Compound Name | 2,5,7-trihydroxy-6,8-dimethyl-2-[(Z)-pentadec-10-enyl]-3H-chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 432.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.885152006451615 |
| Inchi | InChI=1S/C26H40O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)18-21(27)22-24(29)19(2)23(28)20(3)25(22)31-26/h7-8,28-30H,4-6,9-18H2,1-3H3/b8-7- |
| Smiles | CCCC/C=C\CCCCCCCCCC1(CC(=O)C2=C(C(=C(C(=C2O1)C)O)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Cumini (Plant) Rel Props:Source_db:cmaup_ingredients