Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5300
- Core Entity Id
- 9079
- Source Entity Count
- 1
- Preferred Name
- 3(s)-3-butyl-4,5-dihydrophthalide
- Name En
- Pubchem Id
- 5315566
- Smiles Canonical
- CCCCC1C2=C(CCCC2)C(=O)O1
- Molecular Formula
- C12H18O2
- Molecular Weight
- 194.2740
- Inchikey
- DFZMOCJBLJBSMV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h11H,2-8H2,1H3
- Isomeric Smiles
- CCCCC1C2=C(CCCC2)C(=O)O1
- Cas Id
- Ob Score
- 25.7608
- Mol Logp
- 2.9726
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3(S)-3-Butyl-4,5-Dihydrophthalide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3(S)-3-Butyl-4,5-dihydrophthalide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3(S)-3-Butyl-4,5-dihydrophthalide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3(s)-3-butyl-4,5-dihydrophthalide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3(s)-3-butyl-4,5-dihydrophthalide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
欧当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
OU DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Garden Lovage
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3(s)-3-butyl-4,5-dihydrophthalide
Role
alias
Source
TCMBank
Preferred
No
Name
3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NST76
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL5037143
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5037143
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL5037143
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
欧当归OU DANG GUIGarden Lovage3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-oneAC1NST76SCHEMBL5037143
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009612
Npass
NPC57488
Tcmid
2791
Tcmsp
MOL002173
Sym Map
SMIT04470SMIT14530
Pub Chem
5315566
Tcmbank
TCMBANKIN037148
Etcm Ingredient
3(S)-3-Butyl-4,5-dihydrophthalide
Itcmdb Generated
ITX-INGREDIENT-44A2F5D2DBB5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h11H,2-8H2,1H3
Mol Wt
194.2739999999999
Mol Log P
2.972600000000001
Version
v1,v2
In Ch Ikey
DFZMOCJBLJBSMV-UHFFFAOYSA-N
Ob Score
25.760838825.76083925.761
Suppress
1
Tcm Name
欧当归
Tcm Name2
OU DANG GUI
Mol2 Path
/TCM_database/2007_3d_all/02791.mol2
Reference
531, 660, 929, 1206, 1265, 1521
Num Hdonors
0
Tcm Name En
Garden Lovage
Drug Likeness
0.646
Num Hacceptors
2
Isomeric Smiles
CCCCC1C2=C(CCCC2)C(=O)O1
Molecule Weight
194.3
Canonical Smiles
CCCCC1C2=C(CCCC2)C(=O)O1
Herb Alias Names
SCHEMBL5037143
Molecular Weight
192.120
Molecular Weight
194.27 g/mol
Molecule Formula
C12H16O2
Molecular Formula
C12H16O2
Molecular Formula
C12H18O2
Num Rotatable Bonds
3
Link Ingredient Id
4470.0
Fda Maximum Daily Dose (Fdamdd)
0.469
Quantitative Estimate Of Drug Likeness（Qed）
0.797