Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5678
- Core Entity Id
- 9501
- Source Entity Count
- 1
- Preferred Name
- 4,6,7-trimethoxy-5-methyl-2h-chromen-2-one
- Name En
- Pubchem Id
- 54025699
- Smiles Canonical
- CC1=C2C(=CC(=C1OC)OC)OC(=O)C=C2OC
- Molecular Formula
- C13H14O5
- Molecular Weight
- 250.2500
- Inchikey
- LCAADQKZOBZHRD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H14O5/c1-7-12-8(15-2)6-11(14)18-9(12)5-10(16-3)13(7)17-4/h5-6H,1-4H3
- Isomeric Smiles
- CC1=C2C(=CC(=C1OC)OC)OC(=O)C=C2OC
- Cas Id
- Ob Score
- 44.3435
- Mol Logp
- 2.1272
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,6,7-Trimethoxy-5-Methyl-2H-Chromen-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,6,7-trimethoxy-5-methyl-2H-chromen-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,6,7-trimethoxy-5-methyl-2h-chromen-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,6,7-trimethoxy-5-methyl-2h-chromen-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,6,7-Trimethoxy-5-methylcoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
4,6,7-Trimethoxy-5-methylcoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,6,7-trimethoxy-5-methylchromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,6,7-trimethoxy-5-methylchromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
62615-63-8
Role
alias
Source
HERB_v2
Preferred
No
Name
62615-63-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS022184652
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS022184652
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8901
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8901
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4,6,7-Trimethoxy-5-methylcoumarin4,6,7-trimethoxy-5-methylchromen-2-one62615-63-8AKOS022184652FS-8901
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010061
Tcmsp
MOL005569
Sym Map
SMIT07310
Pub Chem
54025699
Tcmbank
TCMBANKIN024207
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H14O5/c1-7-12-8(15-2)6-11(14)18-9(12)5-10(16-3)13(7)17-4/h5-6H,1-4H3
Mol Wt
250.2499999999999
Smiles
CC1=C2C(=CC(=C1OC)OC)OC(=O)C=C2OC
Mol Log P
2.127219999999999
Version
v1,v2
In Ch Ikey
LCAADQKZOBZHRD-UHFFFAOYSA-N
Ob Score
44.34350344.343503244.344
Suppress
0
Num Hdonors
0
Drug Likeness
0.781
Num Hacceptors
5
Isomeric Smiles
CC1=C2C(=CC(=C1OC)OC)OC(=O)C=C2OC
Molecule Weight
250.27
Canonical Smiles
CC1=C2C(=CC(=C1OC)OC)OC(=O)C=C2OC
Herb Alias Names
62615-63-84,6,7-Trimethoxy-5-methylcoumarin4,6,7-trimethoxy-5-methylchromen-2-oneAKOS022184652FS-8901
Molecular Weight
250.25 g/mol
Molecular Formula
C13H14O5
Molecular Formula
C13H14O5
Num Rotatable Bonds
3