Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26409
- Core Entity Id
- 32545
- Source Entity Count
- 1
- Preferred Name
- Methylxanthoxylin
- Name En
- Pubchem Id
- 326186
- Smiles Canonical
- CC1=C(C(=C(C=C1OC)OC)C(=O)C)O
- Molecular Formula
- C11H14O4
- Molecular Weight
- 210.2290
- Inchikey
- AAOFJKLTRKOQTQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H14O4/c1-6-8(14-3)5-9(15-4)10(7(2)12)11(6)13/h5,13H,1-4H3
- Isomeric Smiles
- CC1=C(C(=C(C=C1OC)OC)C(=O)C)O
- Cas Id
- 23121-32-6
- Ob Score
- Mol Logp
- 1.9204
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methylxanthoxylin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methylxanthoxylin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methylxanthoxylin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)ethan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)ethan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-HYDROXY-4,6-DIMETHOXY-3-METHYLACETOPHENONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-HYDROXY-4,6-DIMETHOXY-3-METHYLACETOPHENONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
23121-32-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
23121-32-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylxanthoxylin
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylxanthoxylin
Role
alias
Source
itcmdb_public
Preferred
No
Name
LNH3WA4DXC
Role
alias
Source
itcmdb_public
Preferred
No
Name
LNH3WA4DXC
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylxanthoxyline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylxanthoxyline
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-296648
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-296648
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-LNH3WA4DXC
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-LNH3WA4DXC
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)ethan-1-one1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)ethanone2-HYDROXY-4,6-DIMETHOXY-3-METHYLACETOPHENONE23121-32-63-MethylxanthoxylinLNH3WA4DXCMethylxanthoxylineNSC-296648UNII-LNH3WA4DXC
Cross References
Trusted external identifiers retained for this final record.
Cas
23121-32-6
Herb
HBIN035466
Tcm Id
2667
Pub Chem
326186
Tcmbank
TCMBANKIN034529
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H14O4/c1-6-8(14-3)5-9(15-4)10(7(2)12)11(6)13/h5,13H,1-4H3
Mol Wt
210.229
Cas Id
23121-32-6
Smiles
CC1=C(C(=C(C=C1OC)OC)C(=O)C)O
Mol Log P
1.92042
In Ch Ikey
AAOFJKLTRKOQTQ-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.774
Num Hacceptors
4
Isomeric Smiles
CC1=C(C(=C(C=C1OC)OC)C(=O)C)O
Canonical Smiles
CC1=C(C(=C(C=C1OC)OC)C(=O)C)O
Herb Alias Names
23121-32-61-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)ethan-1-one2-HYDROXY-4,6-DIMETHOXY-3-METHYLACETOPHENONE1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)ethanoneMethylxanthoxyline3-MethylxanthoxylinLNH3WA4DXCNSC-296648UNII-LNH3WA4DXC
Molecular Weight
210.23
Molecular Formula
C11H14O4
Molecular Formula
C11H14O4
Num Rotatable Bonds
3