ITCMDBv1
IngredientID 5689

4',6'-dihydroxy-3',5'-dimethyl-2'-methoxychal-cone

C18H18O4

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Herb: 1Ingredient: 1Target: 2Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5689
Core Entity Id
9513
Source Entity Count
1
Preferred Name
4',6'-dihydroxy-3',5'-dimethyl-2'-methoxychal-cone
Name En
Pubchem Id
10424762
Smiles Canonical
CC1=C(C(=C(C(=C1O)C(=O)C=CC2=CC=CC=C2)OC)C)O
Molecular Formula
C18H18O4
Molecular Weight
298.3380
Inchikey
TZEQDSMFACWASC-MDZDMXLPSA-N
Inchi
InChI=1S/C18H18O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-10,20-21H,1-3H3/b10-9+
Isomeric Smiles
CC1=C(C(=C(C(=C1O)C(=O)/C=C/C2=CC=CC=C2)OC)C)O
Cas Id
Ob Score
Mol Logp
3.6193
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
4
Drug Likeness
0.6680
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
4',6'-Dihydroxy-3',5'-dimethyl-2'-methoxychalcone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4',6'-Dihydroxy-3',5'-dimethyl-2'-methoxychalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4',6'-dihydroxy-3',5'-dimethyl-2'-methoxychal-cone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4',6'-dihydroxy-3',5'-dimethyl-2'-methoxychal-cone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
洋蒲桃叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG PU TAO YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Samalanga Syzygium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-2-propen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-2-propen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
65349-31-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
65349-31-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Aurentiacin-A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aurentiacin-A
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50482882
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50482882
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70658
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70658
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463095
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463095
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL662265
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL662265
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4',6'-Dihydroxy-3',5'-dimethyl-2'-methoxychalcone洋蒲桃叶YANG PU TAO YESamalanga Syzygium(E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-2-propen-1-one2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-65349-31-7Aurentiacin-ABDBM50482882CHEBI:70658CHEMBL463095SCHEMBL662265

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN010073
Npass
NPC156092
Tcmid
5856
Pub Chem
10424762
Tcmbank
TCMBANKIN021728
Etcm Ingredient
4',6'-Dihydroxy-3',5'-dimethyl-2'-methoxychalcone
Itcmdb Generated
ITX-INGREDIENT-168B53B928E9ITX-INGREDIENT-F2D57D88ED2D

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C18H18O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-10,20-21H,1-3H3/b10-9+
Mol Wt
298.338
Mol Log P
3.619340000000003
In Ch Ikey
TZEQDSMFACWASC-MDZDMXLPSA-N
Tcm Name
洋蒲桃叶
Tcm Name2
YANG PU TAO YE
Mol2 Path
/TCM_database/2007_3d_all/05857.mol2
Reference
4100
Num Hdonors
2
Tcm Name En
Samalanga Syzygium
Drug Likeness
0.668
Num Hacceptors
4
Isomeric Smiles
CC1=C(C(=C(C(=C1O)C(=O)/C=C/C2=CC=CC=C2)OC)C)O
Canonical Smiles
CC1=C(C(=C(C(=C1O)C(=O)C=CC2=CC=CC=C2)OC)C)O
Herb Alias Names
2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalconeCHEBI:7065865349-31-7CHEMBL463095(E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-2-propen-1-one2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-Aurentiacin-ASCHEMBL662265BDBM50482882
Molecular Weight
298.120
Molecular Formula
C18H18O4
Molecular Formula
C18H18O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.269
Quantitative Estimate Of Drug Likeness（Qed）
0.668