Terpecurcumin H
PubChem CID: 71461465
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | TERPECURCUMIN H, CHEMBL2207408 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1E,4Z,6E)-5-hydroxy-7-[4-hydroxy-3-[(1R,4S,6R)-4-hydroxy-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl]-5-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C36H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKMRYCCFNVCXEC-UDKFSTSTSA-N |
| Fcsp3 | 0.3611111111111111 |
| Logs | -4.737 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.373 |
| Compound Name | Terpecurcumin H |
| 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 | -7.699005827906978 |
| Inchi | InChI=1S/C36H44O7/c1-22(2)8-7-9-23(3)29-21-33(40)24(4)16-30(29)31-17-26(19-35(43-6)36(31)41)11-14-28(38)20-27(37)13-10-25-12-15-32(39)34(18-25)42-5/h8,10-20,23,29-30,33,38-41H,7,9,21H2,1-6H3/b13-10+,14-11+,28-20-/t23-,29+,30-,33-/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H](C[C@@H]1O)[C@@H](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