ITCMDBv1
IngredientID 17696

(e)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one

C20H20O4

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Herb: 3Ingredient: 1Target: 5Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17696
Core Entity Id
22840
Source Entity Count
1
Preferred Name
(e)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
Name En
Pubchem Id
11099375
Smiles Canonical
CC(=CCC1=C(C=CC(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O)C
Molecular Formula
C20H20O4
Molecular Weight
324.3760
Inchikey
TVUGLERLRIQATC-BJMVGYQFSA-N
Inchi
InChI=1S/C20H20O4/c1-13(2)3-6-15-11-14(4-9-18(15)22)5-10-19(23)17-8-7-16(21)12-20(17)24/h3-5,7-12,21-22,24H,6H2,1-2H3/b10-5+
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)C
Cas Id
202815-28-9
Ob Score
1.0410
Mol Logp
4.2082
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
5
Drug Likeness
0.4370
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(E)-1-(2,4-Dihydroxyphenyl)-3-[4-Hydroxy-3-(3-Methylbut-2-Enyl)Phenyl]Prop-2-En-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(e)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
202815-28-9
Role
alias
Source
HERB_v2
Preferred
No
Name
202815-28-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Prenyl-4,2',4'-trihydroxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Prenyl-4,2',4'-trihydroxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50212400
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50212400
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL229885
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL229885
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chalcone base + 3O, 1Prenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Chalcone base + 3O, 1Prenyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101316001
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101316001
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL632907
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL632907
Role
alias
Source
itcmdb_public
Preferred
No
Name
licoagrochalcone A
Role
alias
Source
HERB_v2
Preferred
No
Name
licoagrochalcone A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Licoagrochalcone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
licoagrochalcone a
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)prop-2-en-1-one202815-28-93-Prenyl-4,2',4'-trihydroxychalconeBDBM50212400CHEMBL229885Chalcone base + 3O, 1PrenylDTXSID101316001SCHEMBL632907licoagrochalcone A

Cross References

Trusted external identifiers retained for this final record.

Cas
202815-28-9
Herb
HBIN024598HBIN033077
Npass
NPC169250
Tcmid
12745
Tcmsp
MOL004822
Sym Map
SMIT06672
Pub Chem
11099375
Tcmbank
TCMBANKIN029164TCMBANKIN040422
Etcm Ingredient
Licoagrochalcone A
Itcmdb Generated
ITX-INGREDIENT-85FB646B3FAD

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H20O4/c1-13(2)3-6-15-11-14(4-9-18(15)22)5-10-19(23)17-8-7-16(21)12-20(17)24/h3-5,7-12,21-22,24H,6H2,1-2H3/b10-5+
Mol Wt
324.376
Cas Id
202815-28-9
Smiles
CC(=CCC1=C(C=CC(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O)C
Mol Log P
4.208200000000004
Version
v1,v2
In Ch Ikey
TVUGLERLRIQATC-BJMVGYQFSA-N
Ob Score
1.0411.0410907791.041091
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/12751.mol2
Reference
1521, 2431, 3879, 5420
Num Hdonors
3
Drug Likeness
0.437
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)C
Molecule Weight
324.4
Canonical Smiles
CC(=CCC1=C(C=CC(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O)C
Herb Alias Names
licoagrochalcone A202815-28-93-Prenyl-4,2',4'-trihydroxychalconeCHEMBL229885Chalcone base + 3O, 1Prenyl(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)prop-2-en-1-oneSCHEMBL632907DTXSID101316001BDBM50212400
Molecular Weight
324.140
Molecular Weight
324.37
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.902
Quantitative Estimate Of Drug Likeness（Qed）
0.437