Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Meta-analysis: 12Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10385
- Core Entity Id
- 14704
- Source Entity Count
- 1
- Preferred Name
- Alpha-lipoic acid
- Name En
- Pubchem Id
- 864
- Smiles Canonical
- O=C(O)CCCC[C@@H]1CCSS1
- Molecular Formula
- C8H14O2S2
- Molecular Weight
- 206.3320
- Inchikey
- AGBQKNBQESQNJD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
- Isomeric Smiles
- C1CSSC1CCCCC(=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
- 87.9000
- Molecular Volume
- 164.9800
- Alogp
- 2.2580
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-lipoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-lipoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Lipoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-Lipoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
紫菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Laver
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2-dithiolane-3-pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-dithiolane-3-pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1077-28-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
1077-28-7
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(1,2-Dithiolan-3-yl)pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(1,2-Dithiolan-3-yl)pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[1,2]-dithiolan-3-yl-pentanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
6,8-Thioctic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,8-Thioctic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Biletan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Biletan
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-alpha-Lipoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-alpha-Lipoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha Lipoic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha Lipoic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
dl-Thioctic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-Thioctic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
thioctic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
thioctic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
α-lipoicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
紫菜ZI CAILaver1,2-dithiolane-3-pentanoic acid1077-28-75-(1,2-Dithiolan-3-yl)pentanoic acid5-[1,2]-dithiolan-3-yl-pentanoic acid6,8-Thioctic acidBiletanDL-alpha-Lipoic acidalpha Lipoic Aciddl-Thioctic acidthioctic acidα-lipoicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015585
Tcmid
1289423187
Tcm Id
1002211241112421124311244122631226412265142131438414400144011440214403162601629017482174831748417485175531755417555175561755717558175591756017561175621756317564175651756617567175681756921413214142141521416214172141821419214202142121422214232142421425
Pub Chem
864
Tcmbank
TCMBANKIN049920
Etcm Ingredient
alpha-Lipoic acid
Itcmdb Generated
ITX-INGREDIENT-724B1FAA0199
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52205
Jx
1.82078
Jy
1.90471
Bic
0.68155
Cic
1.0629
Phi
5.10803
Sic
0.7035
Log D
0.798
Sc 0
12
Sc 1
12
Sc 2
14
Alog P
2.258
Chi 0
8.81155
Chi 1
5.78769
Chi 2
4.82878
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)
Mol Wt
206.3319999999999
Pmi X
25.563
Energy
13.82
Sc 3 C
2
Sc 3 P
14
Smiles
C1([H])([H])C([H])([H])[C@]([H])(SS1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H]
Zagreb
52
Chi 3 C
0.61237
Chi 3 P
3.11859
Chi V 0
8.62494
Chi V 1
6.67091
Chi V 2
5.75592
Kappa 1
10.0833
Kappa 2
5.61224
Kappa 3
4.59183
Mol Log P
2.785100000000001
Sc 3 Ch
0
Alog P Mr
54.287
Chi 3 Ch
0
Dipole X
-1.11511
Dipole Y
2.92783
Dipole Z
0.27436
Iac Mean
1.5734
In Ch Ikey
AGBQKNBQESQNJD-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
紫菜
Admet Bbb
-0.059
Chi V 3 C
0.4181
Chi V 3 P
4.90079
Es Sum D O
10.186
Es Sum T N
0
E Adj Equ
102.337
E Adj Mag
134.606
Hba Count
1
Hbd Count
0
Iac Total
40.9085
Jurs Rasa
0.71466
Jurs Rncg
0.34938
Jurs Rncs
18.9424
Jurs Rpcg
0.82645
Jurs Rpcs
8.18401
Jurs Rpsa
0.28533
Jurs Sasa
376.413
Jurs Tasa
269.007
Jurs Tpsa
107.406
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
56.0445
Shadow Xz
42.3195
Shadow Yz
19.1015
Shadow Nu
3.17495
Tcm Name2
ZI CAI
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/4934.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.14498
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.396
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.4111
Kappa 2 Am
5.88759
Kappa 3 Am
4.8483
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.664
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-199.133
Jurs Dpsa 3
46.2246
Jurs Fnsa 1
0.76451
Jurs Fnsa 2
-0.72594
Jurs Fnsa 3
-0.11246
Jurs Fpsa 1
0.23548
Jurs Fpsa 2
0.07356
Jurs Fpsa 3
0.01034
Jurs Pnsa 1
287.773
Jurs Pnsa 2
-273.251
Jurs Pnsa 3
-42.3306
Jurs Ppsa 1
88.6401
Jurs Ppsa 3
3.89404
Jurs Wnsa 1
108.321
Jurs Wnsa 2
-102.855
Jurs Wnsa 3
-15.9338
Jurs Wpsa 1
33.3653
Jurs Wpsa 3
1.46576
Num Pi Bonds
0
Tcm Name En
Laver
Admet Psa 2 D
38.116
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.035
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.795
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
2.258
Admet Ext Ppb
-6.21706
Drug Likeness
0.554
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
5
Organic Count
12
Rad Of Gyration
2.95686
Shadow Xyfrac
0.64583
Shadow Xzfrac
0.72463
Shadow Yzfrac
0.69886
Strain Energy
2.15
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
206.044
Molecular Sasa
389.744
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6169
Shadow Ylength
6.37285
Shadow Zlength
4.28885
Admet Bbb Level
2
Isomeric Smiles
C1CSSC1CCCCC(=O)O
Molecular Savol
349.439
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.87391
Admet Solubility
-2.09
Canonical Smiles
C1CSSC1CCCCC(=O)O
Herb Alias Names
thioctic aciddl-Thioctic acid1077-28-75-(1,2-Dithiolan-3-yl)pentanoic acidDL-alpha-Lipoic acid1,2-dithiolane-3-pentanoic acidalpha Lipoic AcidBiletan6,8-Thioctic acid
Minimized Energy
11.67
Molecular Weight
206.040
Molecular Volume
164.98
Molecular Weight
206.326
Num Macro Chains
0
Molecular Formula
C8H14O2S2
Molecular Formula
C8H14O2S2
Molecular Formula
C8H14O2S2
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
136.105
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.816
Admet Ext Hepatotoxic
-17.2714
Admet Unknown Alog P98
0
Molecular Surface Area
209.1
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
87.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.349
Admet Ext Ppb Applicability#Md
7.89513
Fda Maximum Daily Dose (Fdamdd)
0.541
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.49776
Admet Ext Ppb Applicability#Mdpvalue
0.999994
Molecular Fractional Polar Surface Area
0.42
Admet Ext Hepatotoxic Applicability#Md
7.13387
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.228403
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.992276
Quantitative Estimate Of Drug Likeness（Qed）
0.554