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: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29565
- Core Entity Id
- 36044
- Source Entity Count
- 1
- Preferred Name
- Peucedanone
- Name En
- Pubchem Id
- 5324562
- Smiles Canonical
- CC(C)(C(=O)CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O
- Molecular Formula
- C14H14O5
- Molecular Weight
- 262.2610
- Inchikey
- HCVVJUMQCNQCCT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H14O5/c1-14(2,18)12(16)6-9-5-8-3-4-13(17)19-11(8)7-10(9)15/h3-5,7,15,18H,6H2,1-2H3
- Isomeric Smiles
- CC(C)(C(=O)CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3811
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Peucedanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Peucedanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Peucedanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
peucedanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H-1-benzopyran-2-one, 7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-benzopyran-2-one, 7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50292579
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50292579
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66739
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66739
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL459826
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL459826
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C14H14O5/c1-14(2,18)12(16)6-9-5-8-3-4-13(17)19-11(8)7-10(9)15/h3-5,7,15,18H,6H2,1-2H
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C14H14O5/c1-14(2,18)12(16)6-9-5-8-3-4-13(17)19-11(8)7-10(9)15/h3-5,7,15,18H,6H2,1-2H
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27135362
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135362
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H-1-benzopyran-2-one, 7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)-7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)-2H-chromen-2-one7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-oneBDBM50292579CHEBI:66739CHEMBL459826InChI=1/C14H14O5/c1-14(2,18)12(16)6-9-5-8-3-4-13(17)19-11(8)7-10(9)15/h3-5,7,15,18H,6H2,1-2HQ27135362
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039383
Npass
NPC221046
Tcmid
17021
Pub Chem
5324562
Tcmbank
TCMBANKIN049583
Etcm Ingredient
Peucedanone
Itcmdb Generated
ITX-INGREDIENT-A6132CE8AB6B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H14O5/c1-14(2,18)12(16)6-9-5-8-3-4-13(17)19-11(8)7-10(9)15/h3-5,7,15,18H,6H2,1-2H3
Mol Wt
262.261
Smiles
CC(C)(C(=O)CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O
Mol Log P
1.381099999999999
In Ch Ikey
HCVVJUMQCNQCCT-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/17035.mol2
Reference
3058
Num Hdonors
2
Drug Likeness
0.816
Num Hacceptors
5
Isomeric Smiles
CC(C)(C(=O)CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O
Canonical Smiles
CC(C)(C(=O)CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O
Herb Alias Names
CHEMBL459826CHEBI:667397-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-one7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)-2H-chromen-2-oneBDBM50292579Q271353627-hydroxy-6-(3-hydroxy-3-methyl-2-oxo-butyl)chromen-2-one2H-1-benzopyran-2-one, 7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)-InChI=1/C14H14O5/c1-14(2,18)12(16)6-9-5-8-3-4-13(17)19-11(8)7-10(9)15/h3-5,7,15,18H,6H2,1-2H
Molecular Weight
262.080
Molecular Weight
262.26 g/mol
Molecular Formula
C14H14O5
Molecular Formula
C14H14O5
Molecular Formula
C14H14O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.118
Quantitative Estimate Of Drug Likeness（Qed）
0.816