(1Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione
PubChem CID: 5321967
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C30H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFVCWQNGOCGQJL-YCRUPXPOSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.571 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.373 |
| Compound Name | (1Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.702090600000002 |
| Inchi | InChI=1S/C30H30O7/c1-19-4-6-20(7-5-19)16-27(35)30(25(33)14-10-21-8-12-23(31)28(17-21)36-2)26(34)15-11-22-9-13-24(32)29(18-22)37-3/h4-15,17-18,27,30-32,35H,16H2,1-3H3/b14-10-,15-11+ |
| Smiles | CC1=CC=C(C=C1)CC(C(C(=O)/C=C/C2=CC(=C(C=C2)O)OC)C(=O)/C=C\C3=CC(=C(C=C3)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Tokoro (Plant) Rel Props:Source_db:cmaup_ingredients