Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 11Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5709
- Core Entity Id
- 9535
- Source Entity Count
- 1
- Preferred Name
- 4,7-dimethoxy-5-methylcoumarin
- Name En
- Pubchem Id
- 185740
- Smiles Canonical
- CC1=CC(=CC2=C1C(=CC(=O)O2)OC)OC
- Molecular Formula
- C12H12O4
- Molecular Weight
- 220.2240
- Inchikey
- LLTOPKQGFAAMKH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H12O4/c1-7-4-8(14-2)5-10-12(7)9(15-3)6-11(13)16-10/h4-6H,1-3H3
- Isomeric Smiles
- CC1=CC(=CC2=C1C(=CC(=O)O2)OC)OC
- Cas Id
- 53377-54-1
- Ob Score
- 30.6669
- Mol Logp
- 2.1186
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4, 7-dimethoxy-5-methylcoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,7-Dimethoxy-5-Methyl-Coumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,7-dihydroxy-5-methyl-2h-1-benzopyran-2-one,9ci; di-me ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,7-dihydroxy-5-methyl-2h-1-benzopyran-2-one,9ci; di-me ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,7-dihydroxy-5-methyl-2h-1-benzopyran-2-one,9ci; di-me ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,7-dimethoxy-5-methylcoumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4,7-dimethoxy-5-methylcoumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,7-dimethoxy-5-methylcoumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2H-1-Benzopyran-2-one, 4,7-dimethoxy-5-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 4,7-dimethoxy-5-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7-dimethoxy-5-methyl-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
4,7-dimethoxy-5-methyl-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4,7-dimethoxy-5-methyl-coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
4,7-dimethoxy-5-methylchromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7-dimethoxy-5-methylchromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
53377-54-1
Role
alias
Source
HERB_v2
Preferred
No
Name
53377-54-1
Role
alias
Source
TCMBank
Preferred
No
Name
53377-54-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
NK2BFZ89XC
Role
alias
Source
HERB_v2
Preferred
No
Name
NK2BFZ89XC
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4274099
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4274099
Role
alias
Source
itcmdb_public
Preferred
No
Name
Siderine
Role
alias
Source
HERB_v2
Preferred
No
Name
Siderine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-NK2BFZ89XC
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-NK2BFZ89XC
Role
alias
Source
itcmdb_public
Preferred
No
Name
siderin
Role
alias
Source
HERB_v2
Preferred
No
Name
siderin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4, 7-dimethoxy-5-methylcoumarin4,7-Dimethoxy-5-Methyl-Coumarin4,7-dihydroxy-5-methyl-2h-1-benzopyran-2-one,9ci; di-me ether2H-1-Benzopyran-2-one, 4,7-dimethoxy-5-methyl-4,7-dimethoxy-5-methyl-2-chromenone4,7-dimethoxy-5-methyl-chromen-2-one4,7-dimethoxy-5-methylchromen-2-one53377-54-1NK2BFZ89XCSCHEMBL4274099SiderineUNII-NK2BFZ89XCsiderin
Cross References
Trusted external identifiers retained for this final record.
Cas
53377-54-1
Herb
HBIN010096HBIN010106
Npass
NPC6868
Tcmid
4283043017
Tcmsp
MOL001137
Sym Map
SMIT03606
Tcm Id
7896
Pub Chem
185740
Tcmbank
TCMBANKIN001634TCMBANKIN017657
Etcm Ingredient
4,7-dimethoxy-5-methylcoumarin
Itcmdb Generated
ITX-INGREDIENT-CC36A140CDB1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H12O4/c1-7-4-8(14-2)5-10-12(7)9(15-3)6-11(13)16-10/h4-6H,1-3H3
Mol Wt
220.224
Cas Id
53377-54-1
Smiles
CC1=CC(=CC2=C1C(=CC(=O)O2)OC)OC
Mol Log P
2.11862
Version
v1
In Ch Ikey
LLTOPKQGFAAMKH-UHFFFAOYSA-N
Ob Score
30.6669086830.66690930.667
Suppress
0
Num Hdonors
0
Drug Likeness
0.727
Num Hacceptors
4
Isomeric Smiles
CC1=CC(=CC2=C1C(=CC(=O)O2)OC)OC
Molecule Weight
220.24
Canonical Smiles
CC1=CC(=CC2=C1C(=CC(=O)O2)OC)OC
Molecular Weight
220.070
Molecular Weight
220.22
Molecular Formula
C12H12O4
Molecular Formula
C12H12O4
Molecular Formula
C12H12O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.153
Quantitative Estimate Of Drug Likeness（Qed）
0.727