3,6,8-trihydroxy-1-[(3S)-3-hydroxy-3,7-dimethyloct-6-enyl]-2-methoxyxanthen-9-one
PubChem CID: 162932374
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3,6,8-trihydroxy-1-[(3S)-3-hydroxy-3,7-dimethyloct-6-enyl]-2-methoxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C24H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BPANZWARHZNCBM-DEOSSOPVSA-N |
| Fcsp3 | 0.375 |
| Logs | -4.039 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.579 |
| Compound Name | 3,6,8-trihydroxy-1-[(3S)-3-hydroxy-3,7-dimethyloct-6-enyl]-2-methoxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.814875748387098 |
| Inchi | InChI=1S/C24H28O7/c1-13(2)6-5-8-24(3,29)9-7-15-20-19(12-17(27)23(15)30-4)31-18-11-14(25)10-16(26)21(18)22(20)28/h6,10-12,25-27,29H,5,7-9H2,1-4H3/t24-/m0/s1 |
| Smiles | CC(=CCC[C@@](C)(CCC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)OC)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Provincialis (Plant) Rel Props:Source_db:cmaup_ingredients