Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37885
- Core Entity Id
- 60034
- Source Entity Count
- 1
- Preferred Name
- 1-(2,4,5-trimethoxyphenyl)-1,2-propanedione
- Name En
- Pubchem Id
- 15172937
- Smiles Canonical
- CC(=O)C(=O)C1=CC(=C(C=C1OC)OC)OC
- Molecular Formula
- C12H14O5
- Molecular Weight
- 238.2390
- Inchikey
- UUZQHDNTPXKEID-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H14O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-6H,1-4H3
- Isomeric Smiles
- CC(=O)C(=O)C1=CC(=C(C=C1OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.4841
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-(2,4,5-Trimethoxyphenyl)-1,2-Propanedione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(2,4,5-trimethoxyphenyl)-1,2-propanedione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(2,4,5-trimethoxyphenyl)-1,2-propanedione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
荜澄茄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BI CHENG QIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cubeba Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(2,4,5-trimethoxyphenyl)propan-1,2-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,4,5-trimethoxyphenyl)propan-1,2-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2,4,5-trimethoxyphenyl)propane-1,2-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2,4,5-trimethoxyphenyl)propane-1,2-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2020-84-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2020-84-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50259875
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50259875
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174229
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174229
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL450829
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL450829
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90569535
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90569535
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2,4,5-trimethoxyphenyl)-1,2-propanedione;1-(2,4,5-trimethoxyphenyl)-propane-1,2-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(2,4,5-trimethoxyphenyl)-propane-1,2-dione
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
荜澄茄BI CHENG QIECubeba Pepper1-(2,4,5-trimethoxyphenyl)propan-1,2-dione1-(2,4,5-trimethoxyphenyl)propane-1,2-dione2020-84-0BDBM50259875CHEBI:174229CHEMBL450829DTXSID905695351-(2,4,5-trimethoxyphenyl)-1,2-propanedione;1-(2,4,5-trimethoxyphenyl)-propane-1,2-dione1-(2,4,5-trimethoxyphenyl)-propane-1,2-dione
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000629HBIN000631
Npass
NPC143649
Tcmid
2191234426
Sym Map
SMIT20180
Pub Chem
15172937
Tcmbank
TCMBANKIN019123TCMBANKIN058909
Etcm Ingredient
1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione
Itcmdb Generated
ITX-INGREDIENT-7F061A8FF90EITX-INGREDIENT-C5E1A252F3B1ITX-INGREDIENT-FB266A59DA29
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H14O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-6H,1-4H3
Mol Wt
238.2389999999999
Smiles
CC(=O)C(=O)C1=CC(=C(C=C1OC)OC)OC
Mol Log P
1.4841
Version
v2
In Ch Ikey
UUZQHDNTPXKEID-UHFFFAOYSA-N
Suppress
0
Tcm Name
荜澄茄
Tcm Name2
BI CHENG QIE
Mol2 Path
/TCM_database/2007_3d_all/21928.mol2
Reference
4797
Num Hdonors
0
Tcm Name En
Cubeba Pepper
Drug Likeness
0.574
Num Hacceptors
5
Isomeric Smiles
CC(=O)C(=O)C1=CC(=C(C=C1OC)OC)OC
Canonical Smiles
CC(=O)C(=O)C1=CC(=C(C=C1OC)OC)OC
Herb Alias Names
1-(2,4,5-trimethoxyphenyl)propane-1,2-dioneCHEMBL4508292020-84-0DTXSID90569535CHEBI:174229BDBM502598751-(2,4,5-trimethoxyphenyl)propan-1,2-dione
Molecular Weight
238.080
Molecular Weight
238.24 g/mol
Molecular Formula
C12H14O5
Molecular Formula
C12H14O5
Molecular Formula
C12H14O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.048
Quantitative Estimate Of Drug Likeness（Qed）
0.574