1,7-Bis(4-Hydroxy-3-Methoxyphenyl)Hepta-1,6-Diene-3,5-Dione
PubChem CID: 2889
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| Compound Synonyms | DTXSID10859369, 1,7-Bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione, 1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, (E/Z)-Curcumin, NCIMech_000700, KBioGR_002439, KBioSS_002445, MLS006011952, CHEMBL3187799, KBio2_002439, KBio2_005007, KBio2_007575, KBio3_002917, DTXCID20809719, VFLDPWHFBUODDF-UHFFFAOYSA-N, Bio1_000405, Bio1_000894, Bio1_001383, HMS3372G15, HMS3873H13, WZB83326, AKOS030228439, SB17248, SMP1_000082, NCGC00017159-08, NCGC00017159-13, NCI60_002883, SMR004703530, SY010906, (1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione), 1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,6-diene-3,5-dione, (E/Z)-Diferuloylmethane, (E/Z)-Natural Yellow 3, (E/Z)-Turmeric yellow, Curcumin, ? 95% (Curcuminoid content), ? 70% (Curcumin), 16%-20% (Methoxycurcumin), 2%-6% (Bisdemethoxycurcumin) from Turmeric rhizome |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione |
| Prediction Hob | 0.0 |
| Class | Diarylheptanoids |
| Xlogp | 3.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Linear diarylheptanoids |
| Molecular Formula | C21H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFLDPWHFBUODDF-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.921 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.82 |
| Compound Name | 1,7-Bis(4-Hydroxy-3-Methoxyphenyl)Hepta-1,6-Diene-3,5-Dione |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -3.9408758888888893 |
| Inchi | InChI=1S/C21H20O6/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/h3-12,24-25H,13H2,1-2H3 |
| Smiles | COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Curcuminoids |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Capillus-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Quadrangulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Goniothalamus Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Jacobaea Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all