Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12764
- Core Entity Id
- 17358
- Source Entity Count
- 1
- Preferred Name
- Ligustilone
- Name En
- Pubchem Id
- 12300142
- Smiles Canonical
- CC1=CC(=O)C2C(C1)OC(=CC=C(C)C)C2(C)O
- Molecular Formula
- C15H20O3
- Molecular Weight
- 248.3220
- Inchikey
- GNWNPLBSEQDDQV-FRPWFYLFSA-N
- Inchi
- InChI=1S/C15H20O3/c1-9(2)5-6-13-15(4,17)14-11(16)7-10(3)8-12(14)18-13/h5-7,12,14,17H,8H2,1-4H3/b13-6-/t12-,14+,15-/m1/s1
- Isomeric Smiles
- CC1=CC(=O)[C@H]2[C@@H](C1)O/C(=C\C=C(C)C)/[C@@]2(C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5216
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ligustilone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Bisabolangelone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bisabolangelone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bisabolangelone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ligustilone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ligustilone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ligustilone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ligustilone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
bisabolangelone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
槁本
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAO BEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Ligusticum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
30557-81-4
Role
alias
Source
HERB_v2
Preferred
No
Name
30557-81-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4(2H)-Benzofuranone, 3,3a,7,7a-tetrahydro-3-hydroxy-3,6-dimethyl-2-(3-methyl-2-butenylidene)- (2Z,3alpha,3a beta,7a beta)-(+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4(2H)-Benzofuranone, 3,3a,7,7a-tetrahydro-3-hydroxy-3,6-dimethyl-2-(3-methyl-2-butenylidene)- (2Z,3alpha,3a beta,7a beta)-(+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-44631
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-44631
Role
alias
Source
itcmdb_public
Preferred
No
Name
Angelikoreanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Angelikoreanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50529588
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50529588
Role
alias
Source
itcmdb_public
Preferred
No
Name
BISABOLANGELONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
BISABOLANGELONE
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2016934
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2016934
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-61710
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-61710
Role
alias
Source
HERB_v2
Preferred
No
Name
Ligustilone
Role
alias
Source
HERB_v2
Preferred
No
Name
Ligustilone
Role
alias
Source
itcmdb_public
Preferred
No
Name
bisabolangelone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Bisabolangelone槁本GAO BENChinese Ligusticum(2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one30557-81-44(2H)-Benzofuranone, 3,3a,7,7a-tetrahydro-3-hydroxy-3,6-dimethyl-2-(3-methyl-2-butenylidene)- (2Z,3alpha,3a beta,7a beta)-(+)-AI3-44631AngelikoreanolBDBM50529588CHEMBL2016934DA-61710
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018574HBIN033203
Npass
NPC23622
Tcmid
1282138329
Sym Map
SMIT25060
Tcm Id
1185111852118531185413937139381654616547
Pub Chem
12300142
Tcmbank
TCMBANKIN000234TCMBANKIN039854
Etcm Ingredient
Bisabolangelone
Itcmdb Generated
ITX-INGREDIENT-BDE184E03BBDITX-INGREDIENT-D1883482B669
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H20O3/c1-9(2)5-6-13-15(4,17)14-11(16)7-10(3)8-12(14)18-13/h5-7,12,14,17H,8H2,1-4H3/b13-6-/t12-,14+,15-/m1/s1
Mol Wt
248.322
Smiles
CC1=CC(=O)C2C(C1)OC(=CC=C(C)C)C2(C)O
Mol Log P
2.521600000000001
Version
v2
In Ch Ikey
GNWNPLBSEQDDQV-FRPWFYLFSA-N
Suppress
0
Tcm Name
槁本
Tcm Name2
GAO BEN
Mol2 Path
/TCM_database/2007_3d_all/12827.mol2
Reference
5501, 5508
Num Hdonors
1
Tcm Name En
Chinese Ligusticum
Drug Likeness
0.775
Num Hacceptors
3
Isomeric Smiles
CC1=CC(=O)[C@H]2[C@@H](C1)O/C(=C\C=C(C)C)/[C@@]2(C)O
Canonical Smiles
CC1=CC(=O)C2C(C1)OC(=CC=C(C)C)C2(C)O
Herb Alias Names
Angelikoreanol30557-81-4Ligustilone(2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-7,7a-dihydro-3aH-1-benzofuran-4-oneAI3-446314(2H)-Benzofuranone, 3,3a,7,7a-tetrahydro-3-hydroxy-3,6-dimethyl-2-(3-methyl-2-butenylidene)- (2Z,3alpha,3a beta,7a beta)-(+)-CHEMBL2016934BDBM50529588DA-61710
Molecular Weight
248.140
Molecular Weight
248.32 g/mol
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.471
Quantitative Estimate Of Drug Likeness（Qed）
0.725