Xanthoangelol J
PubChem CID: 11675925
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | xanthoangelol J, (E)-1-[2,4-dihydroxy-3-(3-hydroxy-3,7-dimethyloct-6-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, (E)-1-(2,4-dihydroxy-3-(3-hydroxy-3,7-dimethyloct-6-enyl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one, CHEMBL491512, 878277-38-4 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[2,4-dihydroxy-3-(3-hydroxy-3,7-dimethyloct-6-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C25H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQRLJINJRBLFJV-XYOKQWHBSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.964 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.334 |
| Compound Name | Xanthoangelol J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.6655619999999995 |
| Inchi | InChI=1S/C25H30O5/c1-17(2)5-4-15-25(3,30)16-14-21-23(28)13-11-20(24(21)29)22(27)12-8-18-6-9-19(26)10-7-18/h5-13,26,28-30H,4,14-16H2,1-3H3/b12-8+ |
| Smiles | CC(=CCCC(C)(CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all