Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24723
- Core Entity Id
- 30674
- Source Entity Count
- 1
- Preferred Name
- Lipoic acid
- Name En
- Pubchem Id
- 445125
- Smiles Canonical
- C1CSSC1CCCCC(=O)O
- Molecular Formula
- C8H14O2S2
- Molecular Weight
- 206.3320
- Inchikey
- AGBQKNBQESQNJD-SSDOTTSWSA-N
- Inchi
- InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1
- Isomeric Smiles
- C1CSS[C@@H]1CCCCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.7851
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lipoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lipoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lipoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
β-Lipoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-alpha-Lipoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-alpha-Lipoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(+)-1,2-Dithiolane-3-pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(+)-1,2-Dithiolane-3-pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-5-(1,2-Dithiolan-3-yl)pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-5-(1,2-Dithiolan-3-yl)pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-alpha-Lipoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-lipoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-lipoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1200-22-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
1200-22-2
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Thioctic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Thioctic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
R-alpha-Lipoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thioctic acid d-form
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thioctic acid d-form
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
β-Lipoic acid(+)-alpha-Lipoic acid(R)-(+)-1,2-Dithiolane-3-pentanoic acid(R)-5-(1,2-Dithiolan-3-yl)pentanoic acid(R)-alpha-Lipoic acid(R)-lipoic acid1200-22-2D-Thioctic acidR-alpha-Lipoic acidThioctic acid d-form
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033360
Tcmid
23161
Pub Chem
4451256112
Tcmbank
TCMBANKIN012310
Etcm Ingredient
β-Lipoic acid
Itcmdb Generated
ITX-INGREDIENT-604A611761C1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1
Mol Wt
206.3319999999999
Smiles
C1CSSC1CCCCC(=O)O
Mol Log P
2.785100000000001
In Ch Ikey
AGBQKNBQESQNJD-SSDOTTSWSA-N
Num Hdonors
1
Drug Likeness
0.554
Num Hacceptors
3
Isomeric Smiles
C1CSS[C@@H]1CCCCC(=O)O
Canonical Smiles
C1CSSC1CCCCC(=O)O
Herb Alias Names
1200-22-2(R)-lipoic acid(R)-5-(1,2-Dithiolan-3-yl)pentanoic acid(R)-(+)-1,2-Dithiolane-3-pentanoic acid(R)-alpha-Lipoic acid(+)-alpha-Lipoic acidR-alpha-Lipoic acidThioctic acid d-formD-Thioctic acid
Molecular Weight
222.040
Molecular Weight
206.3 g/mol
Molecular Formula
C8H14O3S2
Molecular Formula
C8H14O2S2
Molecular Formula
C8H14O2S2
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.683
Quantitative Estimate Of Drug Likeness（Qed）
0.438