(1E,4Z,6E)-5-hydroxy-7-[4-hydroxy-3-methoxy-5-[3-methyl-6-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-yl]phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
PubChem CID: 102230696
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1E,4Z,6E)-5-hydroxy-7-[4-hydroxy-3-methoxy-5-[3-methyl-6-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-yl]phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Molecular Formula | C36H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BXQXTGUAUXHPMU-CIVNRLPSSA-N |
| Fcsp3 | 0.3611111111111111 |
| Logs | -4.515 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.683 |
| Compound Name | (1E,4Z,6E)-5-hydroxy-7-[4-hydroxy-3-methoxy-5-[3-methyl-6-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-yl]phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 572.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -8.417428971428572 |
| Inchi | InChI=1S/C36H44O6/c1-23(2)8-7-9-25(4)30-16-10-24(3)18-31(30)32-19-27(21-35(42-6)36(32)40)12-15-29(38)22-28(37)14-11-26-13-17-33(39)34(20-26)41-5/h8,11-15,17-22,25,30-31,38-40H,7,9-10,16H2,1-6H3/b14-11+,15-12+,29-22- |
| Smiles | CC1=CC(C(CC1)C(C)CCC=C(C)C)C2=C(C(=CC(=C2)/C=C/C(=C/C(=O)/C=C/C3=CC(=C(C=C3)O)OC)/O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients