Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13862
- Core Entity Id
- 18576
- Source Entity Count
- 1
- Preferred Name
- Catalpalactone
- Name En
- Pubchem Id
- 3014018
- Smiles Canonical
- CC1(CC=C(C(=O)O1)C2C3=CC=CC=C3C(=O)O2)C
- Molecular Formula
- C15H14O4
- Molecular Weight
- 258.2730
- Inchikey
- GFYSRANGENPXDF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14O4/c1-15(2)8-7-11(14(17)19-15)12-9-5-3-4-6-10(9)13(16)18-12/h3-7,12H,8H2,1-2H3
- Isomeric Smiles
- CC1(CC=C(C(=O)O1)C2C3=CC=CC=C3C(=O)O2)C
- Cas Id
- Ob Score
- Mol Logp
- 2.5500
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Catalpalactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Catalpalactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Catalpalactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Catalpalactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
catalpalactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1(3H)-Isobenzofuranone, 3-(5,6-dihydro-6,6-dimethyl-2-oxo-2H-pyran-3-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(3H)-Isobenzofuranone, 3-(5,6-dihydro-6,6-dimethyl-2-oxo-2H-pyran-3-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1(3H)-Isobenzofuranone, 3-(5,6-dihydro-6,6-dimethyl-2-oxo-2H-pyran-3-yl)-
Role
alias
Source
TCMBank
Preferred
No
Name
133591-03-4
Role
alias
Source
TCMBank
Preferred
No
Name
1585-68-8
Role
alias
Source
TCMBank
Preferred
No
Name
1585-68-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
1585-68-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,2-dimethyl-6-oxo-3H-pyran-5-yl)-3H-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,2-dimethyl-6-oxo-3H-pyran-5-yl)-3H-2-benzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2,2-dimethyl-6-oxo-3H-pyran-5-yl)-3H-2-benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(5,6-Dihydro-6,6-dimethyl-2-oxo-2H-pyran-3-yl)-1(3H)-isobenzofuranone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(5,6-Dihydro-6,6-dimethyl-2-oxo-2H-pyran-3-yl)-1(3H)-isobenzofuranone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(5,6-Dihydro-6,6-dimethyl-2-oxo-2H-pyran-3-yl)-1(3H)-isobenzofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
3-(6,6-DIMETHYL-2-OXO-5H-PYRAN-3-YL)-3H-2-BENZOFURAN-1-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
3-(6,6-Dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-yl)isobenzofuran-1(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(6,6-Dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-yl)isobenzofuran-1(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4CN-1548
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MHZ0W
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948471
Role
alias
Source
TCMBank
Preferred
No
Name
BG01237416
Role
alias
Source
TCMBank
Preferred
No
Name
C16929
Role
alias
Source
TCMBank
Preferred
No
Name
CATALPALACTONE, (+/-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CATALPALACTONE, (+/-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80804
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80804
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80804
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL471809
Role
alias
Source
TCMBank
Preferred
No
Name
Catalpalactone
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-035-706-099
Role
alias
Source
TCMBank
Preferred
No
Name
P61GH0V29Z
Role
alias
Source
HERB_v2
Preferred
No
Name
P61GH0V29Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-P61GH0V29Z
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-P61GH0V29Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
W1907
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1(3H)-Isobenzofuranone, 3-(5,6-dihydro-6,6-dimethyl-2-oxo-2H-pyran-3-yl)-133591-03-41585-68-83-(2,2-dimethyl-6-oxo-3H-pyran-5-yl)-3H-2-benzofuran-1-one3-(5,6-Dihydro-6,6-dimethyl-2-oxo-2H-pyran-3-yl)-1(3H)-isobenzofuranone3-(6,6-DIMETHYL-2-OXO-5H-PYRAN-3-YL)-3H-2-BENZOFURAN-1-ONE3-(6,6-Dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-yl)isobenzofuran-1(3H)-one4CN-1548AC1MHZ0WAKOS032948471BG01237416C16929CATALPALACTONE, (+/-)-CHEBI:80804CHEMBL471809MolPort-035-706-099P61GH0V29ZUNII-P61GH0V29ZW1907
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019908
Npass
NPC149691
Tcmid
3305
Sym Map
SMIT14603
Pub Chem
3014018
Tcmbank
TCMBANKIN018117
Etcm Ingredient
Catalpalactone
Itcmdb Generated
ITX-INGREDIENT-9422C5EDD7A9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H14O4/c1-15(2)8-7-11(14(17)19-15)12-9-5-3-4-6-10(9)13(16)18-12/h3-7,12H,8H2,1-2H3
Mol Wt
258.273
Smiles
CC1(CC=C(C(=O)O1)C2C3=CC=CC=C3C(=O)O2)C
Mol Log P
2.550000000000001
Version
v1,v2
In Ch Ikey
GFYSRANGENPXDF-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.726
Num Hacceptors
4
Isomeric Smiles
CC1(CC=C(C(=O)O1)C2C3=CC=CC=C3C(=O)O2)C
Canonical Smiles
CC1(CC=C(C(=O)O1)C2C3=CC=CC=C3C(=O)O2)C
Herb Alias Names
1585-68-83-(2,2-dimethyl-6-oxo-3H-pyran-5-yl)-3H-2-benzofuran-1-oneUNII-P61GH0V29ZP61GH0V29ZCHEBI:80804CATALPALACTONE, (+/-)-1(3H)-Isobenzofuranone, 3-(5,6-dihydro-6,6-dimethyl-2-oxo-2H-pyran-3-yl)-3-(5,6-Dihydro-6,6-dimethyl-2-oxo-2H-pyran-3-yl)-1(3H)-isobenzofuranone3-(6,6-Dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-yl)isobenzofuran-1(3H)-one
Molecular Weight
258.090
Molecular Weight
258.27 g/mol
Molecule Formula
C15H14O4
Molecular Formula
C15H14O4
Molecular Formula
C15H14O4
Molecular Formula
C15H14O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.573