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
- 6030
- Core Entity Id
- 9885
- Source Entity Count
- 1
- Preferred Name
- 4-hydroxy-3-butylphthalide
- Name En
- 4-Hydroxy-3-butylphthalide
- Pubchem Id
- 11074544
- Smiles Canonical
- CCCCC1C2=C(C=CC=C2O)C(=O)O1
- Molecular Formula
- C12H14O3
- Molecular Weight
- 206.2410
- Inchikey
- JQSVHBFDZXZENO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H14O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-6,10,13H,2-3,7H2,1H3
- Isomeric Smiles
- CCCCC1C2=C(C=CC=C2O)C(=O)O1
- Cas Id
- Ob Score
- 70.3120
- Mol Logp
- 2.7939
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Hydroxy-3-Butylphthalide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-hydroxy-3-butylphthalide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-hydroxy-3-butylphthalide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-hydroxy-3-butylphthalide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-hydroxy-3-butylphthalide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1(3H)-Isobenzofuranone, 3-butyl-4-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(3H)-Isobenzofuranone, 3-butyl-4-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-butyl-4-hydroxyisobenzofuran-1(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-butyl-4-hydroxyisobenzofuran-1(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-butyl-4-hydroxyphthalide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-butyl-4-hydroxyphthalide
Role
alias
Source
HERB_v2
Preferred
No
Name
74459-23-7
Role
alias
Source
HERB_v2
Preferred
No
Name
74459-23-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10454277
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10454277
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3986357
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3986357
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-3-butylphthalide
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1(3H)-Isobenzofuranone, 3-butyl-4-hydroxy-3-butyl-4-hydroxyisobenzofuran-1(3H)-one3-butyl-4-hydroxyphthalide74459-23-7DTXSID10454277SCHEMBL39863575-hydroxy-3-butylphthalide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010468HBIN011606
Npass
NPC31317
Tcmid
2510032507
Tcmsp
MOL002181
Sym Map
SMIT00894
Pub Chem
11074544
Tcmbank
TCMBANKIN009305TCMBANKIN060830
Etcm Ingredient
4-hydroxy-3-butylphthalide
Itcmdb Generated
ITX-INGREDIENT-BFF4261EF7EA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H14O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-6,10,13H,2-3,7H2,1H3
Mol Wt
206.241
Smiles
CCCCC1C2=C(C=CC=C2O)C(=O)O1
Mol Log P
2.793900000000001
Version
v1,v2
In Ch Ikey
JQSVHBFDZXZENO-UHFFFAOYSA-N
Ob Score
70.31270.3120888170.312089
Suppress
0
Num Hdonors
1
Drug Likeness
0.773
Num Hacceptors
3
Isomeric Smiles
CCCCC1C2=C(C=CC=C2O)C(=O)O1
Molecule Weight
206.26
Canonical Smiles
CCCCC1C2=C(C=CC=C2O)C(=O)O1
Herb Alias Names
74459-23-71(3H)-Isobenzofuranone, 3-butyl-4-hydroxy-3-butyl-4-hydroxyphthalideSCHEMBL3986357DTXSID104542773-butyl-4-hydroxyisobenzofuran-1(3H)-one
Molecular Weight
206.090
Molecular Weight
206.24 g/mol
Molecular Formula
C12H14O3
Molecular Formula
C12H14O3
Molecular Formula
C12H14O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.133
Quantitative Estimate Of Drug Likeness（Qed）
0.773