(3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 46232311
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL598721 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C27H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXLJPECJCPNXRX-FQEVSTJZSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -4.09 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.863 |
| Compound Name | (3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.333682309090911 |
| Inchi | InChI=1S/C27H32O6/c1-15(2)7-9-18-21(28)12-11-17(25(18)29)20-14-33-23-13-22(31-5)19(10-8-16(3)4)27(32-6)24(23)26(20)30/h7-8,11-13,20,28-29H,9-10,14H2,1-6H3/t20-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)[C@@H]2COC3=CC(=C(C(=C3C2=O)OC)CC=C(C)C)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Aspera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all