Terpecurcumin A
PubChem CID: 71457832
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| Compound Synonyms | TERPECURCUMIN A, (1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-((1R,4S,6R)-4-hydroxy-3-methyl-6-((2S)-6-methylhept-5-en-2-yl)cyclohex-2-en-1-yl)oxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one, (1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-[(1R,4S,6R)-4-hydroxy-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl]oxy-3-methoxyphenyl]hepta-1,4,6-trien-3-one, CHEMBL2207415 |
|---|---|
| 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,4S,6R)-4-hydroxy-3-methyl-6-[(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 | 7.7 |
| Molecular Formula | C36H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSKMJXRSPAQZMX-WXJREWSDSA-N |
| Fcsp3 | 0.3611111111111111 |
| Logs | -5.249 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.705 |
| Compound Name | Terpecurcumin A |
| 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 | -7.721205827906978 |
| Inchi | InChI=1S/C36H44O7/c1-23(2)8-7-9-24(3)30-22-32(40)25(4)18-34(30)43-33-17-13-27(20-36(33)42-6)11-15-29(38)21-28(37)14-10-26-12-16-31(39)35(19-26)41-5/h8,10-21,24,30,32,34,38-40H,7,9,22H2,1-6H3/b14-10+,15-11+,29-21-/t24-,30+,32-,34-/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H](C[C@@H]1O)[C@@H](C)CCC=C(C)C)OC2=C(C=C(C=C2)/C=C/C(=C/C(=O)/C=C/C3=CC(=C(C=C3)O)OC)/O)OC |
| 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