Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10786
- Core Entity Id
- 15152
- Source Entity Count
- 1
- Preferred Name
- Angelical
- Name En
- Pubchem Id
- 160756
- Smiles Canonical
- COC1=C(C=C2C=CC(=O)OC2=C1)C=O
- Molecular Formula
- C11H8O4
- Molecular Weight
- 204.1810
- Inchikey
- JZYCZVLVWUCHTP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H8O4/c1-14-9-5-10-7(4-8(9)6-12)2-3-11(13)15-10/h2-6H,1H3
- Isomeric Smiles
- COC1=C(C=C2C=CC(=O)OC2=C1)C=O
- Cas Id
- 4444-74-0
- Ob Score
- Mol Logp
- 1.6141
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Angelical
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Angelical
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Angelical
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Angelical
Role
preferred
Source
TCMBank
Preferred
Yes
Name
岩椒草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAN JIAO CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Chinaure
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-6-carboxaldehyde, 7-methoxy-2-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-6-carboxaldehyde, 7-methoxy-2-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
4444-74-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4444-74-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Formyl-7-methoxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Formyl-7-methoxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-2-oxo-2H-1-benzopyran-6-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-2-oxo-2H-1-benzopyran-6-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-2-oxo-2H-1-benzopyran-6-carboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-2-oxo-2H-1-benzopyran-6-carboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methoxy-2-oxo-2H-chromene-6-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methoxy-2-oxo-2H-chromene-6-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methoxy-2-oxochromene-6-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methoxy-2-oxochromene-6-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Crenulatin coumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crenulatin coumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60963228
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60963228
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
岩椒草YAN JIAO CAOWhite Chinaure2H-1-Benzopyran-6-carboxaldehyde, 7-methoxy-2-oxo-4444-74-06-Formyl-7-methoxycoumarin7-Methoxy-2-oxo-2H-1-benzopyran-6-carbaldehyde7-Methoxy-2-oxo-2H-1-benzopyran-6-carboxaldehyde7-methoxy-2-oxo-2H-chromene-6-carbaldehyde7-methoxy-2-oxochromene-6-carbaldehydeCrenulatin coumarinDTXSID60963228
Cross References
Trusted external identifiers retained for this final record.
Cas
4444-74-0
Herb
HBIN016085
Npass
NPC142951
Tcmid
1189
Tcm Id
215526788
Pub Chem
160756
Tcmbank
TCMBANKIN048758
Etcm Ingredient
Angelical
Itcmdb Generated
ITX-INGREDIENT-2181012222D6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H8O4/c1-14-9-5-10-7(4-8(9)6-12)2-3-11(13)15-10/h2-6H,1H3
Mol Wt
204.181
Cas Id
4444-74-0
Mol Log P
1.6141
In Ch Ikey
JZYCZVLVWUCHTP-UHFFFAOYSA-N
Tcm Name
岩椒草
Tcm Name2
YAN JIAO CAO
Mol2 Path
/TCM_database/2007_3d_all/01189.mol2
Reference
2495
Num Hdonors
0
Tcm Name En
White Chinaure
Drug Likeness
0.551
Num Hacceptors
4
Isomeric Smiles
COC1=C(C=C2C=CC(=O)OC2=C1)C=O
Canonical Smiles
COC1=C(C=C2C=CC(=O)OC2=C1)C=O
Herb Alias Names
6-Formyl-7-methoxycoumarin4444-74-07-methoxy-2-oxochromene-6-carbaldehyde7-methoxy-2-oxo-2H-chromene-6-carbaldehyde2H-1-Benzopyran-6-carboxaldehyde, 7-methoxy-2-oxo-Crenulatin coumarin7-Methoxy-2-oxo-2H-1-benzopyran-6-carboxaldehydeDTXSID609632287-Methoxy-2-oxo-2H-1-benzopyran-6-carbaldehyde
Molecular Weight
204.040
Molecular Weight
204.18
Molecular Formula
C11H8O4
Molecular Formula
C11H8O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.594
Quantitative Estimate Of Drug Likeness（Qed）
0.551