1-[5-Hydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2-(4-hydroxyphenyl)ethane-1,2-dione
PubChem CID: 76315983
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2270943 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[5-hydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2-(4-hydroxyphenyl)ethane-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDZATRLHDPPBDP-UHFFFAOYSA-N |
| Fcsp3 | 0.28 |
| Logs | -3.155 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.973 |
| Compound Name | 1-[5-Hydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2-(4-hydroxyphenyl)ethane-1,2-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8589090129032275 |
| Inchi | InChI=1S/C25H26O6/c1-14(2)6-11-18-23-17(12-13-25(3,4)31-23)21(28)19(24(18)30-5)22(29)20(27)15-7-9-16(26)10-8-15/h6-10,12-13,26,28H,11H2,1-5H3 |
| Smiles | CC(=CCC1=C2C(=C(C(=C1OC)C(=O)C(=O)C3=CC=C(C=C3)O)O)C=CC(O2)(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Derris Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all