Demethoxycurcumin
PubChem CID: 5469424
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| Compound Synonyms | Demethoxycurcumin, 22608-11-3, 24939-17-1, curcumin II, monodemethoxycurcumin, desmethoxycurcumin, BHCFM, Demethoxy Curcumin, 4-Hydroxycinnamoyl(feroyl)methane, (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione, 33171-16-3, curcuminII, Feruloyl-P-hydroxycinnnamoylmethane, demethoxy-curcumin, (2E)-Demethoxy Curcumin, 1,6-Heptadiene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-, CHEBI:65737, (E/Z)-Demethoxycurcumin, 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione, UNII-W2F8059T80, 4-hydroxycinnamoyl(feruloyl)methane, MFCD03427310, W2F8059T80, (1E,6E)-1-(4-HYDROXY-3-METHOXY-PHENYL)-7-(4-HYDROXYPHENYL)HEPTA-1,6-DI ENE-3,5-DIONE, (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione, CHEMBL105360, INS NO.100(II), INS-100(II), DTXSID00873751, DESMETHOXYCURCUMIN [USP-RS], E-100(II), NSC687841, (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-hepta-1,6-diene-3,5-dione, 1,6-Heptadiene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-, (1E,6E)-, p-Hydroxycinnamoyl-feruloylmethane, DESMETHOXYCURCUMIN (USP-RS), 1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione, 1-(4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-hepta-1,6-diene-3,5-dione, p-Hydroxycinnamoylferuloylmethane, Curcumin II, Desmethoxycurcumin, Monodemethoxycurcumin, feruloyl-p-coumaroylmethane, Demethoxycurcumin (Standard), SCHEMBL431246, SCHEMBL2553051, DEMETHOXYCURCUMIN [INCI], SCHEMBL13521973, SCHEMBL23884878, SCHEMBL23884879, cid_5324476, HY-N0006A, HY-N0006R, HJTVQHVGMGKONQ-LUZURFALSA-N, DTXCID001011975, Demethoxycurcumin, >=98% (HPLC), BDBM50163744, BDBM50410873, s9280, Demethoxycurcumin, analytical standard, AKOS015903509, CCG-267896, FD20982, FD73796, NSC-687841, (E,E)-1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione, 1ST40221, AC-34584, BS-48948, DA-52433, LS-14764, CS-0009120, NS00116352, DESMETHOXYCURCUMIN (CONSTITUENT OF TURMERIC), Q5264607, (1E,6E)-1-(4-Hydroxy-3-methoxy-phenyl)-7-(4-hydroxy-phenyl)-hepta-1,6-diene-3,5-dione, 1,6-Heptadiene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)- (VAN), 1,6-Heptadiene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-(VAN), 1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione, 9CI, 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one, (1E,4Z,6E)-5-Hydroxy-1-(4-hydroxy-3-methoxy-phenyl)-7-(4-hydroxy-phenyl)-hepta-1,4,6-trien-3-one, (1E,6E)-1-(4-HYDROXY-3-METHOXY-PHENYL)-7-(4-HYDROXYPHENYL)HEPTA-1,6-DIENE-3,5-DIONE, (1E,6E)-1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione, (1E,6E)-1-(4-Hydroxyphenyl)-7-(4-hydroxy-3-methox yphenyl)-1,6-heptadiene-3,5-dione, 607-465-4, 663-429-8, 91884-87-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| 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 | COccc/C=C/C=O)CC=O)/C=C/cccccc6))O))))))))))))ccc6O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Diarylheptanoids |
| Description | Isolated from Curcuma zedoaria (zedoary), Curcuma longa (turmeric), Curcuma xanthorrhiza (Java turmeric). Demethoxycurcumin is found in many foods, some of which are beverages, herbs and spices, turmeric, and root vegetables. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)CC(O)CCC1CCCCC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P0DTD1, n.a. |
| Iupac Name | (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione |
| Prediction Hob | 1.0 |
| Class | Diarylheptanoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Linear diarylheptanoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O5 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)CC(=O)C=Cc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJTVQHVGMGKONQ-LUZURFALSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1 |
| Logs | -3.611 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | 2.923 |
| Synonyms | (1e,6e)-1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione, (1e,6e)-1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-hepta-1,6-diene-3,5-dione, 1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione, 9CI, 4-hydroxycinnamoyl(feroyl)methane, 4-Hydroxycinnamoyl(feruloyl)methane, Bhcfm, CurcuminII, Demethoxy-curcumin, Demethoxycurcumin, Feruloyl-p-hydroxycinnnamoylmethane, Monodemethoxycurcumin, p-Hydroxycinnamoylferuloylmethane, (1E,6E)-1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione, (1E,6E)-1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-hepta-1,6-diene-3,5-dione, 4-Hydroxycinnamoyl(feroyl)methane, BHCFM, Curcumin II, 1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione, 9ci, P-Hydroxycinnamoylferuloylmethane, demethoxycurcumin, desmethoxycurcumin, feruloyl-p-coumaroylmethane, monodemethoxy-curcumin, monodemethoxycurcumin |
| Substituent Name | Desmethoxycurcumin, Hydroxycinnamic acid or derivatives, Cinnamic acid or derivatives, Methoxyphenol, Methoxybenzene, Styrene, Phenol ether, Anisole, 1,3-diketone, Phenol, Alkyl aryl ether, Benzenoid, 1,3-dicarbonyl compound, Monocyclic benzene moiety, Alpha,beta-unsaturated ketone, Enone, Acryloyl-group, Ketone, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(C)=O, cO, cOC |
| Compound Name | Demethoxycurcumin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.9226258 |
| Inchi | InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Curcuminoids |
| Np Classifier Superclass | Diarylheptanoids |
- 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 Curcuma Amada (Plant) Rel Props:Reference:ISBN:9770976605004 - 3. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Curcuma Mangga (Plant) Rel Props:Reference:ISBN:9770976605004 - 7. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Curcuma Zanthorrhiza (Plant) Rel Props:Reference:ISBN:9770976605004 - 10. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Etlingera Elatior (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Fraxinus Quadrangulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Goniothalamus Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Jacobaea Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all