(1E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione
PubChem CID: 10429233
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| Compound Synonyms | LETESTUIANIN B, 1,2-Dihydrocurcumin, CHEBI:67262, 4YU9OA673J, (e)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione, (1E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione, 943330-36-7, 5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,6-heptadien-3-one, (1E,4Z)-5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one, 4,6-Heptadien-3-one, 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-, (4Z,6E)-, 4,6-Heptadien-3-one, 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-, (Z,E)-, (1E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-1-Heptene-3,5-dione, , UNII-4YU9OA673J, CHEMBL1254325, SCHEMBL12798130, (E)-1,7-bis(4-hydroxy-3-methoxy-phenyl)hept-1-ene-3,5-dione, AKOS037514624, 1ST164304, Q27135729, 5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,6-heptadien-3-one, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC(C)CCC1CCCCC1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | COcccCCC=O)CC=O)/C=C/cccccc6)OC)))O))))))))))))ccc6O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Diarylheptanoids |
| Description | Constituent of Curcuma longa (turmeric). Dihydrocurcumin is found in turmeric and herbs and spices. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)CC(O)CCC1CCCCC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione |
| Prediction Hob | 1.0 |
| Class | Diarylheptanoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Linear diarylheptanoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)CC(=O)CCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MUYJSOCNDLUHPJ-XVNBXDOJSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.238095238095238 |
| Logs | -3.567 |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Logd | 2.417 |
| Synonyms | 5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,6-heptadien-3-one, 9CI, Dihydrocurcumin, Letestuianin B, 5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,6-heptadien-3-one, 9ci, Letestuianin b, (4Z,6E)-5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one, dihydrocurcumin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, c/C=C/C(C)=O, cO, cOC |
| Compound Name | (1E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.767675088888889 |
| Inchi | InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-12,24-25H,4,8,13H2,1-2H3/b7-3+ |
| Smiles | COC1=C(C=CC(=C1)CCC(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Curcuminoids |
| Np Classifier Superclass | Diarylheptanoids |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all