Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19842
- Core Entity Id
- 25235
- Source Entity Count
- 1
- Preferred Name
- Ganoine ii
- Name En
- Pubchem Id
- 191010
- Smiles Canonical
- C1=CC(=C(C=C1O)C(=O)CC(C(=O)[O-])O)NC=O.C1=CC(=C(C=C1O)C(=O)CC(C(=O)[O-])O)NC=O.[Ca+2]
- Molecular Formula
- C22H20CaN2O12
- Molecular Weight
- 544.4820
- Inchikey
- XOSVNOKAKSYCDM-UHFFFAOYSA-L
- Inchi
- InChI=1S/2C11H11NO6.Ca/c2*13-5-12-8-2-1-6(14)3-7(8)9(15)4-10(16)11(17)18;/h2*1-3,5,10,14,16H,4H2,(H,12,13)(H,17,18);/q;;+2/p-2
- Isomeric Smiles
- C1=CC(=C(C=C1O)C(=O)CC(C(=O)[O-])O)NC=O.C1=CC(=C(C=C1O)C(=O)CC(C(=O)[O-])O)NC=O.[Ca+2]
- Cas Id
- Ob Score
- Mol Logp
- -3.0926
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ganoine ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ganoine ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ganoine ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
40136-11-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
40136-11-6
Role
alias
Source
HERB_v2
Preferred
No
Name
51064-22-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
51064-22-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenebutanoic acid, 2-(formylamino)-alpha,5-dihydroxy-gamma-oxo-, calcium salt (2:1)
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenebutanoic acid, 2-(formylamino)-alpha,5-dihydroxy-gamma-oxo-, calcium salt (2:1)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Blepharismone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Blepharismone
Role
alias
Source
HERB_v2
Preferred
No
Name
Calcium-3-(2'-formylamino-5'-hydroxybenzoyl)lactate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calcium-3-(2'-formylamino-5'-hydroxybenzoyl)lactate
Role
alias
Source
HERB_v2
Preferred
No
Name
Gamone II
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gamone II
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
40136-11-651064-22-3Benzenebutanoic acid, 2-(formylamino)-alpha,5-dihydroxy-gamma-oxo-, calcium salt (2:1)BlepharismoneCalcium-3-(2'-formylamino-5'-hydroxybenzoyl)lactateGamone II
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027317
Tcmid
31006
Pub Chem
191010
Tcmbank
TCMBANKIN007668
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/2C11H11NO6.Ca/c2*13-5-12-8-2-1-6(14)3-7(8)9(15)4-10(16)11(17)18;/h2*1-3,5,10,14,16H,4H2,(H,12,13)(H,17,18);/q;;+2/p-2
Mol Wt
544.4820000000002
Smiles
C1=CC(=C(C=C1O)C(=O)CC(C(=O)[O-])O)NC=O.C1=CC(=C(C=C1O)C(=O)CC(C(=O)[O-])O)NC=O.[Ca+2]
Mol Log P
-3.092599999999999
In Ch Ikey
XOSVNOKAKSYCDM-UHFFFAOYSA-L
Num Hdonors
6
Drug Likeness
0.067
Num Hacceptors
12
Isomeric Smiles
C1=CC(=C(C=C1O)C(=O)CC(C(=O)[O-])O)NC=O.C1=CC(=C(C=C1O)C(=O)CC(C(=O)[O-])O)NC=O.[Ca+2]
Canonical Smiles
C1=CC(=C(C=C1O)C(=O)CC(C(=O)[O-])O)NC=O.C1=CC(=C(C=C1O)C(=O)CC(C(=O)[O-])O)NC=O.[Ca+2]
Herb Alias Names
BlepharismoneGamone II40136-11-6Calcium-3-(2'-formylamino-5'-hydroxybenzoyl)lactateBenzenebutanoic acid, 2-(formylamino)-alpha,5-dihydroxy-gamma-oxo-, calcium salt (2:1)51064-22-3
Molecular Formula
C22H20CaN2O12
Molecular Formula
C22H20CaN2O12
Num Rotatable Bonds
12