Trimethyl fremontin
PubChem CID: 11589323
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| Compound Synonyms | trimethyl fremontin, trimethylfremontin, CHEMBL491345, InChI=1/C23H24O6/c1-7-23(2,3)16-11-19(28-6)18(27-5)10-14(16)15-12-29-20-9-13(26-4)8-17(24)21(20)22(15)25/h7-12,24H,1H2,2-6H |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[4,5-dimethoxy-2-(2-methylbut-3-en-2-yl)phenyl]-5-hydroxy-7-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C23H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JVBWQMXKHDHBIZ-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -5.395 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.333 |
| Compound Name | Trimethyl fremontin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.113697662068966 |
| Inchi | InChI=1S/C23H24O6/c1-7-23(2,3)16-11-19(28-6)18(27-5)10-14(16)15-12-29-20-9-13(26-4)8-17(24)21(20)22(15)25/h7-12,24H,1H2,2-6H3 |
| Smiles | CC(C)(C=C)C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)OC)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psorothamnus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all