Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6649
- Core Entity Id
- 10569
- Source Entity Count
- 1
- Preferred Name
- 5,7,8-trimethoxycoumarin
- Name En
- Pubchem Id
- 6482974
- Smiles Canonical
- COC1=CC(=C(C2=C1C=CC(=O)O2)OC)OC
- Molecular Formula
- C12H12O5
- Molecular Weight
- 236.2230
- Inchikey
- MSFXSDYNQKVMTJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H12O5/c1-14-8-6-9(15-2)12(16-3)11-7(8)4-5-10(13)17-11/h4-6H,1-3H3
- Isomeric Smiles
- COC1=CC(=C(C2=C1C=CC(=O)O2)OC)OC
- Cas Id
- Ob Score
- 23.2579
- Mol Logp
- 1.8188
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,7,8-Trimethoxycoumarin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5,7,8-Trimethoxycoumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,7,8-Trimethoxycoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7,8-Trimethoxycoumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,7,8-trimethoxycoumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,7,8-trimethoxycoumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2H-1-Benzopyran-2-one, 5,7,8-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,8-Trimethoxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,8-Trimethoxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,8-trimethoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,8-trimethoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,8-trimethoxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
578-Trimethoxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
578-Trimethoxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
60796-65-8
Role
alias
Source
HERB_v2
Preferred
No
Name
60796-65-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS-342576
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50428440
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50428440
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL596221
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL596221
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601313133
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601313133
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2656
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2656
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5794191
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5794191
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H-1-Benzopyran-2-one, 5,7,8-trimethoxy-5,7,8-Trimethoxy-2H-1-benzopyran-2-one5,7,8-trimethoxychromen-2-one578-Trimethoxycoumarin60796-65-8AIDS-342576BDBM50428440CHEMBL596221DTXSID601313133HY-N2656SCHEMBL5794191
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011252
Npass
NPC123127
Tcmid
21890
Tcmsp
MOL005082
Sym Map
SMIT06892
Pub Chem
6482974
Tcmbank
TCMBANKIN045578
Etcm Ingredient
5,7,8-Trimethoxycoumarin
Itcmdb Generated
ITX-INGREDIENT-C2352404EDD4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H12O5/c1-14-8-6-9(15-2)12(16-3)11-7(8)4-5-10(13)17-11/h4-6H,1-3H3
Mol Wt
236.223
Smiles
COC1=CC(=C(C2=C1C=CC(=O)O2)OC)OC
Mol Log P
1.8188
Version
v1,v2
In Ch Ikey
MSFXSDYNQKVMTJ-UHFFFAOYSA-N
Ob Score
23.25787323.2578732823.258
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/21906.mol2
Reference
2495
Num Hdonors
0
Drug Likeness
0.761
Num Hacceptors
5
Isomeric Smiles
COC1=CC(=C(C2=C1C=CC(=O)O2)OC)OC
Molecule Weight
236.24
Canonical Smiles
COC1=CC(=C(C2=C1C=CC(=O)O2)OC)OC
Herb Alias Names
60796-65-85,7,8-trimethoxychromen-2-oneCHEMBL5962215,7,8-Trimethoxy-2H-1-benzopyran-2-one578-TrimethoxycoumarinSCHEMBL5794191DTXSID601313133HY-N2656BDBM50428440
Molecular Weight
236.070
Molecular Weight
236.22 g/mol
Molecular Formula
C12H12O5
Molecular Formula
C12H12O5
Molecular Formula
C12H12O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.024
Quantitative Estimate Of Drug Likeness（Qed）
0.761