Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4231
- Core Entity Id
- 7890
- Source Entity Count
- 1
- Preferred Name
- 3-butylidene-phalide
- Name En
- Pubchem Id
- 62368
- Smiles Canonical
- CCCC=C1C2=CC=CC=C2C(=O)O1
- Molecular Formula
- C12H12O2
- Molecular Weight
- 188.2260
- Inchikey
- WMBOCUXXNSOQHM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3
- Isomeric Smiles
- CCCC=C1C2=CC=CC=C2C(=O)O1
- Cas Id
- Ob Score
- Mol Logp
- 2.9980
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Butylidene-Phalide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Butylidene-Phalide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Butylidene-phalide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Butylidene-phalide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-butylidene-phalide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-butylidene-phalide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butylidenephthalide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Z)-3-Butylidenephthalide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-3-Butylidenephthalide
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-Butylidenephthalide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-Butylidenephthalide
Role
alias
Source
HERB_v2
Preferred
No
Name
1(3H)-ISOBENZOFURANONE, 3-BUTYLIDENE-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(3H)-ISOBENZOFURANONE, 3-BUTYLIDENE-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Butylidene phthalide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Butylidenephthalide
Role
alias
Source
HERB_v2
Preferred
No
Name
551-08-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
551-08-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Butylidene phthalide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butylidenephthalide
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID9060281
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID9060281
Role
alias
Source
HERB_v2
Preferred
No
Name
WMBOCUXXNSOQHM-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
WMBOCUXXNSOQHM-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Butylidenephthalide
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Butylidenephthalide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Butylidenephthalide当归DANG GUIChinese Angelica(Z)-3-Butylidenephthalide(Z)-Butylidenephthalide1(3H)-ISOBENZOFURANONE, 3-BUTYLIDENE-3-Butylidene phthalide3-Butylidenephthalide551-08-6Butylidene phthalideDTXSID9060281WMBOCUXXNSOQHM-UHFFFAOYSA-Ncis-Butylidenephthalide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008361
Npass
NPC32098
Tcmid
2797
Sym Map
SMIT14535
Pub Chem
62368
Tcmbank
TCMBANKIN043353
Etcm Ingredient
3-Butylidene-phalide
Itcmdb Generated
ITX-INGREDIENT-597718C25A43ITX-INGREDIENT-FEA61F9B54F4
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Other ingredientsOther ingredients
In Ch I
InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3
Mol Wt
188.226
Mol Log P
2.998000000000001
Version
v1,v2
In Ch Ikey
WMBOCUXXNSOQHM-UHFFFAOYSA-N
Suppress
0
Tcm Name
当归
Tcm Name2
DANG GUI
Mol2 Path
/TCM_database/2007_3d_all/02797.mol2
Reference
1, 2, 601
Num Hdonors
0
Tcm Name En
Chinese Angelica
Drug Likeness
0.667
Num Hacceptors
2
Isomeric Smiles
CCCC=C1C2=CC=CC=C2C(=O)O1
Canonical Smiles
CCCC=C1C2=CC=CC=C2C(=O)O1
Herb Alias Names
3-ButylidenephthalideButylidenephthalide551-08-63-Butylidene phthalideButylidene phthalide1(3H)-ISOBENZOFURANONE, 3-BUTYLIDENE-(Z)-3-Butylidenephthalidecis-Butylidenephthalide(Z)-ButylidenephthalideDTXSID9060281WMBOCUXXNSOQHM-UHFFFAOYSA-N
Molecular Weight
188.080
Molecule Formula
C12H12O2
Molecular Formula
C12H12O2
Molecular Formula
C12H12O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.032
Quantitative Estimate Of Drug Likeness（Qed）
0.667