ITCMDBv1
IngredientID 5496

4,2′,4′-Trihydroxy-6′-methoxydihydrochalcone

C16H16O5

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5496
Core Entity Id
9300
Source Entity Count
1
Preferred Name
4,2',4'-trihydroxy-6'-methoxydihydrochalcone
Name En
4,2′,4′-Trihydroxy-6′-methoxydihydrochalcone
Pubchem Id
42607705
Smiles Canonical
COC1=CC(=CC(=C1C(=O)CCC2=CC=C(C=C2)O)O)O
Molecular Formula
C16H16O5
Molecular Weight
288.2990
Inchikey
PDZBWDAJMIPJSK-UHFFFAOYSA-N
Inchi
InChI=1S/C16H16O5/c1-21-15-9-12(18)8-14(20)16(15)13(19)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,17-18,20H,4,7H2,1H3
Isomeric Smiles
COC1=CC(=CC(=C1C(=O)CCC2=CC=C(C=C2)O)O)O
Cas Id
Ob Score
Mol Logp
2.6275
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
5
Drug Likeness
0.7360
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
4,2',4'-Trihydroxy-6'-methoxydihydrochalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,2',4'-Trihydroxy-6'-methoxydihydrochalcone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4,2',4'-trihydroxy-6'-methoxydihydrochalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,2',4'-trihydroxy-6'-methoxydihydrochalcone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
长叶哥纳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG YE GE NA XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longleaf Goniothalamus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(2,4-Dihydroxy-6-methoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2,4-Dihydroxy-6-methoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Propanone, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-hydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Propanone, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-hydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
111316-17-7
Role
alias
Source
HERB_v2
Preferred
No
Name
111316-17-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2 inverted exclamation marka-O-Methylphloretin
Role
alias
Source
HERB_v2
Preferred
No
Name
2 inverted exclamation marka-O-Methylphloretin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2'-O-Methylphloretin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2'-O-Methylphloretin
Role
alias
Source
HERB_v2
Preferred
No
Name
2'-O-Methylphloretin (4,2',4'-Trihydroxy-6'-methoxydihydrochalcone)
Role
alias
Source
itcmdb_public
Preferred
No
Name
2'-O-Methylphloretin (4,2',4'-Trihydroxy-6'-methoxydihydrochalcone)
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID50605620
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID50605620
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50654870
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50654870
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL799745
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL799745
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone; 2'-me ether
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

长叶哥纳香CHANG YE GE NA XIANGLongleaf Goniothalamus1-(2,4-Dihydroxy-6-methoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one1-Propanone, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-hydroxyphenyl)-111316-17-72 inverted exclamation marka-O-Methylphloretin2'-O-Methylphloretin2'-O-Methylphloretin (4,2',4'-Trihydroxy-6'-methoxydihydrochalcone)DTXCID50605620DTXSID50654870SCHEMBL7997453-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone; 2'-me ether

Cross References

Trusted external identifiers retained for this final record.

Cas
111316-17-7
Herb
HBIN009856HBIN007481
Npass
NPC170011
Tcmid
21754
Tcm Id
8486
Pub Chem
42607705
Tcmbank
TCMBANKIN043523TCMBANKIN000572
Etcm Ingredient
4,2',4'-Trihydroxy-6'-methoxydihydrochalcone
Itcmdb Generated
ITX-INGREDIENT-B20CB6E78A3D

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C16H16O5/c1-21-15-9-12(18)8-14(20)16(15)13(19)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,17-18,20H,4,7H2,1H3
Mol Wt
288.299
Mol Log P
2.627500000000003
In Ch Ikey
PDZBWDAJMIPJSK-UHFFFAOYSA-N
Tcm Name
长叶哥纳香
Tcm Name2
CHANG YE GE NA XIANG
Mol2 Path
/TCM_database/2007_3d_all/21770.mol2
Reference
5096
Num Hdonors
3
Tcm Name En
Longleaf Goniothalamus
Drug Likeness
0.736
Num Hacceptors
5
Isomeric Smiles
COC1=CC(=CC(=C1C(=O)CCC2=CC=C(C=C2)O)O)O
Canonical Smiles
COC1=CC(=CC(=C1C(=O)CCC2=CC=C(C=C2)O)O)O
Herb Alias Names
111316-17-71-Propanone, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-hydroxyphenyl)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-(4-hydroxyphenyl)propan-1-oneDTXSID506548702'-O-Methylphloretin (4,2',4'-Trihydroxy-6'-methoxydihydrochalcone)2 inverted exclamation marka-O-Methylphloretin2'-O-MethylphloretinSCHEMBL799745DTXCID50605620
Molecular Weight
288.100
Molecular Weight
288.29 g/mol
Molecular Formula
C16H16O5
Molecular Formula
C16H16O5
Molecular Formula
C16H16O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.313
Quantitative Estimate Of Drug Likeness（Qed）
0.736