Terpecurcumin I
PubChem CID: 71459741
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| Compound Synonyms | TERPECURCUMIN I, CHEMBL2207407 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6S)-6-[(1R,2R)-2-[2-hydroxy-5-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-3-methoxyphenyl]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C36H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYLFWCSLEMSJJA-ZXRBFCLPSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.104 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.359 |
| Compound Name | Terpecurcumin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 586.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.6172066279069774 |
| Inchi | InChI=1S/C36H42O7/c1-22(2)15-29(39)17-24(4)30-13-7-23(3)16-31(30)32-18-26(20-35(43-6)36(32)41)9-12-28(38)21-27(37)11-8-25-10-14-33(40)34(19-25)42-5/h8-12,14-16,18-21,24,30-31,38,40-41H,7,13,17H2,1-6H3/b11-8+,12-9+,28-21-/t24-,30+,31-/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H](CC1)[C@@H](C)CC(=O)C=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