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Bisdemethoxycurcumin

PubChem CID: 5315472

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Compound Synonyms Bisdemethoxycurcumin, 33171-05-0, 24939-16-0, Curcumin III, Didemethoxycurcumin, (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione, Bis(4-hydroxycinnamoyl)methane, Bis-demethoxycurcumin, Bisdemethoxycucurmin, bisdesmethoxycurcumin, (E,E)-Bisdemethoxycurcumin, Bis(p-hydroxycinnamoyl)methane, 1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxyphenyl)-, BHCMT, Curcumin Lll, 2EFO1BP34R, Bisdemethoxy Curcumin, CHEBI:71045, 1,7-Bis(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione, NSC687839, INS NO.100(III), CHEMBL105350, INS-100(III), DTXSID00872663, E-100(III), C19H16O4, BISDESMETHOXYCURCUMIN [USP-RS], 1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxyphenyl)-, (1E,6E)-, 1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione, 22608-12-4, 1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxyphenyl)-, (E,E)-, 1,7-BIS-(4-HYDROXYPHENYL)-HEPTA-1,6-DIENE-3,5-DIONE, BISDESMETHOXYCURCUMIN (USP-RS), bisdemethoxy-curcumin, p,p'-Dihydroxydicinnamoylmethane, UNII-2EFO1BP34R, Curcumin III, Didemethoxycurcumin, DTXSID80865174, Curcuminoid A, (1E,6E)-1,7-Bis(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione, Curcumin III, MFCD03419284, di-p-coumaroylmethane, Dide Methoxycurcu Min, BDMC, (E,E)-Curcumin III, SCHEMBL428638, SCHEMBL13521971, cid_5324473, HY-N0007A, HY-N0007R, DTXCID10820312, DTXCID40813611, (1E,6E)-1,7-Bis(4-hydroxyphenyl)-hepta-1,6-diene-3,5-dione, ZAA93916, BIS-DEMETHOXYCURCUMIN [INCI], BDBM50059989, AKOS015902102, (E,E)-Bisdemethoxycurcumin (Standard), CCG-207959, CCG-208635, FB64958, NSC-687839, Bisdemethoxycurcumin, analytical standard, 1ST40222, AC-24239, AC-34720, AS-57295, AS-68737, BB300038, DA-71539, B3347, Bisdemethoxycurcumin, >=98% (HPLC), solid, CS-0018287, NS00116324, S3938, (E,E)-Bisdemethoxycurcumin - Bio-X trade mark, A12429, Q4917168, BISDESMETHOXYCURCUMIN (CONSTITUENT OF TURMERIC), BRD-K37445107-001-01-9, 1,7-bis(4-hydroxyphenyl)-1,6-Heptadiene-3,5-dione(E,E), 1,7-bis(4-hydroxyphenyl)-3-hydroxy-1,3,6-heptatrien-5-one, (1E,6E)-1,7-Bis-(4-hydroxy-phenyl)-hepta-1,6-diene-3,5-dione, 5-Hydroxy-1,7-bis-(4-hydroxy-phenyl)-hepta-1,4,6-trien-3-one, (1E,4Z,6E)-5-Hydroxy-1,7-bis-(4-hydroxy-phenyl)-hepta-1,4,6-trien-3-one, 607-464-9
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 74.6
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 O=CCC=O)/C=C/cccccc6))O)))))))))/C=C/cccccc6))O
Heavy Atom Count 23.0
Classyfire Class Diarylheptanoids
Scaffold Graph Node Level OC(CCC1CCCCC1)CC(O)CCC1CCCCC1
Classyfire Subclass Linear diarylheptanoids
Isotope Atom Count 0.0
Molecular Complexity 408.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q7ZJM1, P35354, P05979, P79208, n.a., P15840, P43071, Q04760, Q9UQM7, O42275, P81908, P05067, O60218, P15121
Iupac Name (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
Prediction Hob 1.0
Class Diarylheptanoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT31, NPT1566, NPT1674, NPT1270, NPT41
Xlogp 3.3
Superclass Phenylpropanoids and polyketides
Subclass Linear diarylheptanoids
Gsk 4 400 Rule True
Molecular Formula C19H16O4
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)CC(=O)C=Cc1ccccc1
Prediction Swissadme 0.0
Inchi Key PREBVFJICNPEKM-YDWXAUTNSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0526315789473684
Logs -3.427
Rotatable Bond Count 6.0
State Solid
Logd 2.917
Synonyms 1,7-Bis(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione, Bis(4-hydroxycinnamoyl)methane, Bis(p-hydroxycinnamoyl)methane, Curcumin III, Didemethoxycurcumin, 1,7-Bis(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione(e,e), Bis-demethoxycurcumin, bidesmethoxycurcumin, bis-desmethoxycurcumin, bisdemethoxycurcumin, curcumin iii, di-p-coumaroylmethane, didemethoxycurcumin
Esol Class Soluble
Functional Groups c/C=C/C(C)=O, cO
Compound Name Bisdemethoxycurcumin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 308.105
Formal Charge 0.0
Monoisotopic Mass 308.105
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 308.3
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 -3.795551556521739
Inchi InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
Smiles C1=CC(=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_IN to/from Adiantum Capillus-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Fraxinus Quadrangulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Goniothalamus Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Jacobaea Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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