IngredientID 5568

4,4′-dihydroxychalcone

C15H12O3

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Herb: 4Ingredient: 1Target: 9Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5568
Core Entity Id: 9379
Source Entity Count: 1
Preferred Name: 4,4′-dihydroxychalcone
Name En
Pubchem Id: 5467477
Smiles Canonical: C1=CC(=CC=C1C=CC(=O)C2=CC=C(C=C2)O)O
Molecular Formula: C15H12O3
Molecular Weight: 240.2580
Inchikey: FZQLEXXZAVVCCA-XCVCLJGOSA-N
Inchi: InChI=1S/C15H12O3/c16-13(12-4-2-1-3-5-12)8-6-11-7-9-14(17)15(18)10-11/h1-10,17-18H/b8-6+
Isomeric Smiles: C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)O)O
Cas Id
Ob Score
Mol Logp: 2.9939
Num H Donors: 2
Num H Acceptors: 3
Num Rotatable Bonds: 3
Drug Likeness: 0.4920
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

4,4'-Dihydroxychalcone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

4,4'-Dihydroxychalcone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

4,4'-dihydroxychalcone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

4,4'-dihydroxychalcone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

4,4'-dihydroxychalcone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

4,4′-Dihydroxychalcone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

云南草蔻

Role

TCM_name

Source

TCMBank

Preferred

Name

YUN NAN CAO KOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Yunnan Galangal

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(E)-1,3-bis(4-Hydroxyphenyl)-2-propen-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-1,3-bis(4-Hydroxyphenyl)-2-propen-1-one

Role

alias

Source

HERB_v2

Preferred

Name

(E)-1,3-bis(4-hydroxyphenyl)prop-2-en-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-1,3-bis(4-hydroxyphenyl)prop-2-en-1-one

Role

alias

Source

HERB_v2

Preferred

Name

(E)-3-(3,4-dihydroxyphenyl)-1-phenylprop-2-en-1-one

Role

alias

Source

HERB_v2

Preferred

Name

(E)-3-(3,4-dihydroxyphenyl)-1-phenylprop-2-en-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

108997-30-4

Role

alias

Source

itcmdb_public

Preferred

Name

108997-30-4

Role

alias

Source

HERB_v2

Preferred

Name

136068-43-4

Role

alias

Source

itcmdb_public

Preferred

Name

136068-43-4

Role

alias

Source

HERB_v2

Preferred

Name

2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-phenyl-, (2E)-

Role

alias

Source

itcmdb_public

Preferred

Name

2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-phenyl-, (2E)-

Role

alias

Source

HERB_v2

Preferred

Name

2-Propen-1-one,3-(3,4-dihydroxyphenyl)-1-phenyl-

Role

alias

Source

itcmdb_public

Preferred

Name

2-Propen-1-one,3-(3,4-dihydroxyphenyl)-1-phenyl-

Role

alias

Source

HERB_v2

Preferred

Name

3,4-DIHYDROXYCHALCONE

Role

alias

Source

itcmdb_public

Preferred

Name

3,4-DIHYDROXYCHALCONE

Role

alias

Source

HERB_v2

Preferred

Name

3-(3,4-Dihydroxyphenyl)-1-phenylprop-2-en-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

3-(3,4-Dihydroxyphenyl)-1-phenylprop-2-en-1-one

Role

alias

Source

HERB_v2

Preferred

Name

3600-61-1

Role

alias

Source

HERB_v2

Preferred

Name

3600-61-1

Role

alias

Source

itcmdb_public

Preferred

Name

4',4-Dihydroxychalcone

Role

alias

Source

itcmdb_public

Preferred

Name

4',4-Dihydroxychalcone

Role

alias

Source

HERB_v2

Preferred

Name

4,4'-Dihydroxybenzylidene acetophenone

Role

alias

Source

itcmdb_public

Preferred

Name

4,4'-Dihydroxybenzylidene acetophenone

Role

alias

Source

HERB_v2

Preferred

Name

4,4'-Dihydroxychalcone, (E)-

Role

alias

Source

HERB_v2

Preferred

Name

4,4'-Dihydroxychalcone, (E)-

Role

alias

Source

itcmdb_public

Preferred

Name

72704-76-8

Role

alias

Source

itcmdb_public

Preferred

Name

72704-76-8

Role

alias

Source

HERB_v2

Preferred

Name

Antioxidant agent-1

Role

alias

Source

itcmdb_public

Preferred

Name

Antioxidant agent-1

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL129510

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL129510

Role

alias

Source

HERB_v2

Preferred

Name

RVC 588 (chalcone)

Role

alias

Source

itcmdb_public

Preferred

Name

RVC 588 (chalcone)

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL1878031

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL1878031

Role

alias

Source

HERB_v2

Preferred

Name

Trans-4,4'-dihydroxychalcone

Role

alias

Source

itcmdb_public

Preferred

Name

Trans-4,4'-dihydroxychalcone

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

4,4'-Dihydroxychalcone云南草蔻YUN NAN CAO KOUYunnan Galangal(E)-1,3-bis(4-Hydroxyphenyl)-2-propen-1-one(E)-1,3-bis(4-hydroxyphenyl)prop-2-en-1-one(E)-3-(3,4-dihydroxyphenyl)-1-phenylprop-2-en-1-one108997-30-4136068-43-42-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-phenyl-, (2E)-2-Propen-1-one,3-(3,4-dihydroxyphenyl)-1-phenyl-3,4-DIHYDROXYCHALCONE3-(3,4-Dihydroxyphenyl)-1-phenylprop-2-en-1-one3600-61-14',4-Dihydroxychalcone4,4'-Dihydroxybenzylidene acetophenone4,4'-Dihydroxychalcone, (E)-72704-76-8Antioxidant agent-1CHEMBL129510RVC 588 (chalcone)SCHEMBL1878031Trans-4,4'-dihydroxychalcone

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN009935HBIN009936

Npass

NPC17525

Tcmid

324725787

Sym Map

SMIT21431

Pub Chem

54674776474896

Tcmbank

TCMBANKIN028091TCMBANKIN040208

Etcm Ingredient

4,4'-dihydroxychalcone4,4′-Dihydroxychalcone

Itcmdb Generated

ITX-INGREDIENT-35E29EABB8A6ITX-INGREDIENT-5CBF77C51D3CITX-INGREDIENT-A8A53B9E1C11

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C15H12O3/c16-13(12-4-2-1-3-5-12)8-6-11-7-9-14(17)15(18)10-11/h1-10,17-18H/b8-6+InChI=1S/C15H12O3/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10,16-17H/b10-3+

Mol Wt

240.258

Smiles

C1=CC(=CC=C1C=CC(=O)C2=CC=C(C=C2)O)O

Mol Log P

2.9939000000000022.993900000000003

Version

In Ch Ikey

FZQLEXXZAVVCCA-XCVCLJGOSA-NHHKVOYUYPYZFHJ-SOFGYWHQSA-N

Suppress

Tcm Name

云南草蔻

Tcm Name2

YUN NAN CAO KOU

Mol2 Path

/TCM_database/2007_3d_all/05788.mol2

Reference

3042

Num Hdonors

Tcm Name En

Yunnan Galangal

Drug Likeness

0.4920.64

Num Hacceptors

Isomeric Smiles

C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)O)OC1=CC=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2)O)O

Canonical Smiles

C1=CC(=CC=C1C=CC(=O)C2=CC=C(C=C2)O)OC1=CC=C(C=C1)C(=O)C=CC2=CC(=C(C=C2)O)O

Herb Alias Names

108997-30-4(E)-1,3-bis(4-hydroxyphenyl)prop-2-en-1-one4',4-DihydroxychalconeRVC 588 (chalcone)Trans-4,4'-dihydroxychalcone4,4'-Dihydroxybenzylidene acetophenone(E)-1,3-bis(4-Hydroxyphenyl)-2-propen-1-one3600-61-14,4'-Dihydroxychalcone, (E)-

Molecular Weight

240.080254.090

Molecular Weight

240.25 g/mol

Molecular Formula

C15H12O3C16H14O3

Molecular Formula

C15H12O3

Molecular Formula

C15H12O3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.1670.891

Quantitative Estimate Of Drug Likeness（Qed）

0.6400.652