Didemethoxybisabolocurcumin Ether
PubChem CID: 71456030
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| Compound Synonyms | Didemethoxybisabolocurcumin Ether, (6S)-6-((1R,2R,5S)-5-hydroxy-2-(4-((1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl)phenoxy)-4-methylcyclohex-3-en-1-yl)-2-methylhept-2-en-4-one, (6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl]phenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one, CHEMBL2207404 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 997.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl]phenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C34H38O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUGHWNMFBYLCIP-KHJKUTEWSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -4.971 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.326 |
| Compound Name | Didemethoxybisabolocurcumin Ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 542.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.732566400000001 |
| Inchi | InChI=1S/C34H38O6/c1-22(2)17-30(38)18-23(3)32-21-33(39)24(4)19-34(32)40-31-15-9-26(10-16-31)8-14-29(37)20-28(36)13-7-25-5-11-27(35)12-6-25/h5-17,19-20,23,32-35,37,39H,18,21H2,1-4H3/b13-7+,14-8+,29-20-/t23-,32+,33-,34-/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H](C[C@@H]1O)[C@@H](C)CC(=O)C=C(C)C)OC2=CC=C(C=C2)/C=C/C(=C/C(=O)/C=C/C3=CC=C(C=C3)O)/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