Terpecurcumin E
PubChem CID: 71459742
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| Compound Synonyms | TERPECURCUMIN E, CHEMBL2207411 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-[(1R,4R,6S)-6-hydroxy-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl]oxy-3-methoxyphenyl]hepta-1,4,6-trien-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C36H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDCIFFCZWAMXLE-XYHBIZDZSA-N |
| Fcsp3 | 0.3611111111111111 |
| Logs | -5.118 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.445 |
| Compound Name | Terpecurcumin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 588.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.910205827906978 |
| Inchi | InChI=1S/C36H44O7/c1-24(2)8-7-9-25(3)28-18-19-36(4,35(40)22-28)43-32-17-13-27(21-34(32)42-6)11-15-30(38)23-29(37)14-10-26-12-16-31(39)33(20-26)41-5/h8,10-21,23,25,28,35,38-40H,7,9,22H2,1-6H3/b14-10+,15-11+,30-23-/t25-,28+,35-,36+/m0/s1 |
| Smiles | C[C@@H](CCC=C(C)C)[C@H]1C[C@@H]([C@](C=C1)(C)OC2=C(C=C(C=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