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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12460
- Core Entity Id
- 17018
- Source Entity Count
- 1
- Preferred Name
- Beta-lipoic acid
- Name En
- Pubchem Id
- 5319044
- Smiles Canonical
- C1CS(=O)SC1CCCCC(=O)O
- Molecular Formula
- C8H14O3S2
- Molecular Weight
- 222.3310
- Inchikey
- HRIQWEOKIFSCBV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H14O3S2/c9-8(10)4-2-1-3-7-5-6-13(11)12-7/h7H,1-6H2,(H,9,10)
- Isomeric Smiles
- C1CS(=O)SC1CCCCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8006
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5690
- Polar Surface Area
- 98.8800
- Molecular Volume
- 170.8100
- Alogp
- 1.6440
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-lipoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-lipoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-Lipoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-lipoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-Dithiolane-3-pentanoic acid 1-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Dithiolane-3-pentanoic acid 1-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(1-oxido-1,2-dithiolan-3-yl)pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(1-oxido-1,2-dithiolan-3-yl)pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(1-oxodithiolan-3-yl)pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(1-oxodithiolan-3-yl)pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6992-30-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
6992-30-9
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20656249
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20656249
Role
alias
Source
HERB_v2
Preferred
No
Name
β-lipoicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-Dithiolane-3-pentanoic acid 1-oxide5-(1-oxido-1,2-dithiolan-3-yl)pentanoic acid5-(1-oxodithiolan-3-yl)pentanoic acid6992-30-9SCHEMBL20656249β-lipoicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018179
Tcmid
1289531451
Tcm Id
21880
Pub Chem
5319044
Tcmbank
TCMBANKIN048710
Etcm Ingredient
beta-Lipoic acid
Itcmdb Generated
ITX-INGREDIENT-EF5B489924CA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08505
Jx
1.88284
Jy
1.99487
Bic
0.78964
Cic
0.61538
Phi
4.97847
Sic
0.83369
Log D
0.184
Sc 0
13
Sc 1
13
Sc 2
16
Alog P
1.644
Chi 0
9.68179
Chi 1
6.18154
Chi 2
5.46255
In Ch I
InChI=1S/C8H14O3S2/c9-8(10)4-2-1-3-7-5-6-13(11)12-7/h7H,1-6H2,(H,9,10)
Mol Wt
222.3309999999999
Pmi X
29.3885
Energy
18.09
Sc 3 C
3
Sc 3 P
16
Smiles
C1CS(=O)SC1CCCCC(=O)O
Zagreb
58
Chi 3 C
0.90104
Chi 3 P
3.44726
Chi V 0
9.03318
Chi V 1
7.17091
Chi V 2
6.72185
Kappa 1
11.0769
Kappa 2
5.67187
Kappa 3
4.6875
Mol Log P
1.8006
Sc 3 Ch
0
Alog P Mr
47.937
Chi 3 Ch
0
Dipole X
7.07326
Dipole Y
-8.72977
Dipole Z
3.8528
Iac Mean
1.64163
In Ch Ikey
HRIQWEOKIFSCBV-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
-0.676
Chi V 3 C
0.85111
Chi V 3 P
5.50434
Es Sum D O
21.167
Es Sum T N
0
E Adj Equ
118.318
E Adj Mag
160
Hba Count
2
Hbd Count
0
Iac Total
44.3241
Jurs Rasa
0.43049
Jurs Rncg
0.35023
Jurs Rncs
16.2115
Jurs Rpcg
0.74694
Jurs Rpcs
20.1846
Jurs Rpsa
0.5695
Jurs Sasa
392.731
Jurs Tasa
169.068
Jurs Tpsa
223.663
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
57.0929
Shadow Xz
45.6223
Shadow Yz
21.1073
Shadow Nu
2.9533
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/4935.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
11.8779
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
8.393
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.2062
Kappa 2 Am
5.7754
Kappa 3 Am
4.78421
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
-0.72
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
-259.465
Jurs Dpsa 3
102.123
Jurs Fnsa 1
0.83033
Jurs Fnsa 2
-1.43481
Jurs Fnsa 3
-0.19148
Jurs Fpsa 1
0.16966
Jurs Fpsa 2
0.19555
Jurs Fpsa 3
0.06855
Jurs Pnsa 1
326.098
Jurs Pnsa 2
-563.492
Jurs Pnsa 3
-75.1977
Jurs Ppsa 1
66.6331
Jurs Ppsa 3
26.9251
Jurs Wnsa 1
128.069
Jurs Wnsa 2
-221.301
Jurs Wnsa 3
-29.5325
Jurs Wpsa 1
26.1689
Jurs Wpsa 3
10.5743
Num Pi Bonds
0
Admet Psa 2 D
55.417
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
4.822
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.508
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
1.146
Admet Ext Ppb
-1.30964
Drug Likeness
0.569
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
13
Rad Of Gyration
2.9912
Shadow Xyfrac
0.6404
Shadow Xzfrac
0.68368
Shadow Yzfrac
0.69921
Strain Energy
3.17
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
222.038
Molecular Sasa
388.123
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0383
Shadow Ylength
6.35057
Shadow Zlength
4.75342
Admet Bbb Level
3
Isomeric Smiles
C1CS(=O)SC1CCCCC(=O)O
Molecular Savol
345.045
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.69419
Admet Solubility
-1.225
Canonical Smiles
C1CS(=O)SC1CCCCC(=O)O
Herb Alias Names
5-(1-oxodithiolan-3-yl)pentanoic acid6992-30-9SCHEMBL206562491,2-Dithiolane-3-pentanoic acid 1-oxide5-(1-oxido-1,2-dithiolan-3-yl)pentanoic acid
Minimized Energy
14.92
Molecular Weight
222.040
Molecular Volume
170.81
Molecular Weight
222.3 g/mol
Num Macro Chains
0
Molecular Formula
C8H14O3S2
Molecular Formula
C8H14O3S2
Molecular Formula
C8H14O3S2
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
167.029
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.097
Admet Ext Hepatotoxic
-12.2163
Admet Unknown Alog P98
0
Molecular Surface Area
220.08
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
98.88
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.43
Admet Ext Ppb Applicability#Md
7.96839
Fda Maximum Daily Dose (Fdamdd)
0.658
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.86606
Admet Ext Ppb Applicability#Mdpvalue
0.99999
Molecular Fractional Polar Surface Area
0.449
Admet Ext Hepatotoxic Applicability#Md
7.28396
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.14146
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.986293
Quantitative Estimate Of Drug Likeness（Qed）
0.438