Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7133
- Core Entity Id
- 11110
- Source Entity Count
- 1
- Preferred Name
- 5-methylphthalide
- Name En
- Pubchem Id
- 41013
- Smiles Canonical
- CC1=CC2=C(C=C1)C(=O)OC2
- Molecular Formula
- C9H8O2
- Molecular Weight
- 148.1610
- Inchikey
- BXAHGSPNVLQIJJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H8O2/c1-6-2-3-8-7(4-6)5-11-9(8)10/h2-4H,5H2,1H3
- Isomeric Smiles
- CC1=CC2=C(C=C1)C(=O)OC2
- Cas Id
- 54120-64-8
- Ob Score
- 25.8500
- Mol Logp
- 1.6654
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Methylphthalide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-Methylphthalide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-Methylphthalide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-Methylphthalide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-methylphthalide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-methylphthalide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1(3H)-Isobenzofuranone, 5-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1(3H)-Isobenzofuranone, 5-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(3H)-isobenzofuranone, 5-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
5-METHYL-1(3H)-ISOBENZOFURANONE
Role
alias
Source
TCMBank
Preferred
No
Name
5-METHYL-3H-ISOBENZOFURAN-1-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
5-METHYL-3H-ISOBENZOFURAN-1-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methyl-1,3-dihydroisobenzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methyl-1,3-dihydroisobenzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methylisobenzofuran-1(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methylisobenzofuran-1(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methyl-1,3-dihydro-2-benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methyl-1,3-dihydro-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methyl-2-benzofuran-1(3H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-methyl-3H-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methyl-3H-2-benzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-methyl-3H-2-benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methyl-3H-isobenzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
54120-64-8
Role
alias
Source
HERB_v2
Preferred
No
Name
54120-64-8
Role
alias
Source
TCMBank
Preferred
No
Name
54120-64-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C9H8O2/c1-6-2-3-8-7(4-6)5-11-9(8)10/h2-4H,5H2,1H
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD11505963
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD11505963
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6995518
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6995518
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1(3H)-Isobenzofuranone, 5-methyl-5-METHYL-1(3H)-ISOBENZOFURANONE5-METHYL-3H-ISOBENZOFURAN-1-ONE5-Methyl-1,3-dihydroisobenzofuran-1-one5-Methylisobenzofuran-1(3H)-one5-methyl-1,3-dihydro-2-benzofuran-1-one5-methyl-2-benzofuran-1(3H)-one5-methyl-3H-2-benzofuran-1-one54120-64-8InChI=1/C9H8O2/c1-6-2-3-8-7(4-6)5-11-9(8)10/h2-4H,5H2,1HMFCD11505963SCHEMBL6995518
Cross References
Trusted external identifiers retained for this final record.
Cas
54120-64-8
Herb
HBIN011817
Tcmsp
MOL007725
Sym Map
SMIT09104
Pub Chem
41013
Tcmbank
TCMBANKIN001281
Etcm Ingredient
5-Methylphthalide
Itcmdb Generated
ITX-INGREDIENT-7E8E9A88388A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H8O2/c1-6-2-3-8-7(4-6)5-11-9(8)10/h2-4H,5H2,1H3
Mol Wt
148.161
Cas Id
54120-64-8
Smiles
CC1=CC2=C(C=C1)C(=O)OC2
Mol Log P
1.66542
Version
v1,v2
In Ch Ikey
BXAHGSPNVLQIJJ-UHFFFAOYSA-N
Ob Score
25.84996725.8499674225.85
Suppress
0
Num Hdonors
0
Drug Likeness
0.523
Num Hacceptors
2
Isomeric Smiles
CC1=CC2=C(C=C1)C(=O)OC2
Molecule Weight
148.17
Canonical Smiles
CC1=CC2=C(C=C1)C(=O)OC2
Herb Alias Names
54120-64-85-Methylisobenzofuran-1(3H)-one5-METHYL-3H-ISOBENZOFURAN-1-ONE5-Methyl-1,3-dihydroisobenzofuran-1-one5-methyl-3H-2-benzofuran-1-one1(3H)-Isobenzofuranone, 5-methyl-MFCD115059635-methyl-1,3-dihydro-2-benzofuran-1-oneSCHEMBL6995518
Molecular Weight
148.050
Molecular Weight
148.16
Molecular Formula
C9H8O2
Molecular Formula
C9H8O2
Molecular Formula
C9H8O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.033
Quantitative Estimate Of Drug Likeness（Qed）
0.523