Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24310
- Core Entity Id
- 30209
- Source Entity Count
- 1
- Preferred Name
- L-djenkolicacid
- Name En
- Pubchem Id
- 68134
- Smiles Canonical
- C(C(C(=O)O)N)SCSCC(C(=O)O)N
- Molecular Formula
- C7H14N2O4S2
- Molecular Weight
- 254.3330
- Inchikey
- JMQMNWIBUCGUDO-WHFBIAKZSA-N
- Inchi
- InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
- Isomeric Smiles
- C([C@@H](C(=O)O)N)SCSC[C@@H](C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -0.7659
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
L-djenkolicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-djenkolicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
l-djenkolicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3'-(Methylenedithio)dialanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3'-(Methylenedithio)dialanine
Role
alias
Source
HERB_v2
Preferred
No
Name
3QHC9R0YFZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
3QHC9R0YFZ
Role
alias
Source
HERB_v2
Preferred
No
Name
498-59-9
Role
alias
Source
HERB_v2
Preferred
No
Name
498-59-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6211
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6211
Role
alias
Source
HERB_v2
Preferred
No
Name
Djenkolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Djenkolate
Role
alias
Source
HERB_v2
Preferred
No
Name
Djenkolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Djenkolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Cysteine thioacetal of formaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Cysteine thioacetal of formaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Djenkolate
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Djenkolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Djenkolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Djenkolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta,beta'-Methylenedithiodialanine
Role
alias
Source
HERB_v2
Preferred
No
Name
beta,beta'-Methylenedithiodialanine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,3'-(Methylenedithio)dialanine3QHC9R0YFZ498-59-9CHEBI:6211DjenkolateDjenkolic acidL-Cysteine thioacetal of formaldehydeL-DjenkolateL-Djenkolic acidbeta,beta'-Methylenedithiodialanine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032817
Tcmid
6532
Pub Chem
68134
Tcmbank
TCMBANKIN032121
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
Mol Wt
254.333
Smiles
C(C(C(=O)O)N)SCSCC(C(=O)O)N
Mol Log P
-0.7658999999999996
In Ch Ikey
JMQMNWIBUCGUDO-WHFBIAKZSA-N
Num Hdonors
4
Drug Likeness
0.328
Num Hacceptors
6
Isomeric Smiles
C([C@@H](C(=O)O)N)SCSC[C@@H](C(=O)O)N
Canonical Smiles
C(C(C(=O)O)N)SCSCC(C(=O)O)N
Herb Alias Names
Djenkolic acid498-59-9L-Djenkolic acidDjenkolatebeta,beta'-MethylenedithiodialanineL-DjenkolateL-Cysteine thioacetal of formaldehyde3,3'-(Methylenedithio)dialanine3QHC9R0YFZCHEBI:6211
Molecular Weight
254.3 g/mol
Molecular Formula
C7H14N2O4S2
Molecular Formula
C7H14N2O4S2
Num Rotatable Bonds
8