Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 7Herb: 12Ingredient: 1Reference: 5Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34568
- Core Entity Id
- 41617
- Source Entity Count
- 1
- Preferred Name
- Taurine
- Name En
- Pubchem Id
- 1123
- Smiles Canonical
- C(CS(=O)(=O)O)N
- Molecular Formula
- C2H7NO3S
- Molecular Weight
- 125.1490
- Inchikey
- XOAAWQZATWQOTB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
- Isomeric Smiles
- C(CS(=O)(=O)O)N
- Cas Id
- Ob Score
- 24.3714
- Mol Logp
- -1.1671
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4560
- Polar Surface Area
- 88.7600
- Molecular Volume
- 88.8300
- Alogp
- -1.2430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tatarine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tatarine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taurine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taurine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taurine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Taurine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
taurine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
牛黄;全蝎;枸杞子;全蝎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU QIZI ;NIU HUANG;QUAN XIE;GOU QI ZI;QUAN XIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cow-bezoar (Ox-gallstone);Scorpion;Chinese Wolfberry Fruit;Scorpion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
107-35-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
107-35-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Aminoethylsulfonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Aminoethylsulfonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Sulfoethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Sulfoethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-aminoethanesulfonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-aminoethanesulfonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
A801680
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanesulfonic acid, 2-amino-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanesulfonic acid, 2-amino-
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Taurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Taurine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-propyl-4-(3,7,12-trihydroxy-5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide
Role
alias
Source
TCMBank
Preferred
No
Name
N-propyl-4-[5,10,13,14-tetramethyl-3,7,12-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
Role
alias
Source
TCMBank
Preferred
No
Name
O-Due
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Due
Role
alias
Source
itcmdb_public
Preferred
No
Name
taufon
Role
alias
Source
HERB_v2
Preferred
No
Name
taufon
Role
alias
Source
itcmdb_public
Preferred
No
Name
tauphon
Role
alias
Source
HERB_v2
Preferred
No
Name
tauphon
Role
alias
Source
itcmdb_public
Preferred
No
Name
taurine
Role
alias
Source
HERB_v2
Preferred
No
Name
taurine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Tatarine牛黄;全蝎;枸杞子;全蝎GOU QIZI ;NIU HUANG;QUAN XIE;GOU QI ZI;QUAN XIECow-bezoar (Ox-gallstone);Scorpion;Chinese Wolfberry Fruit;Scorpion107-35-72-Aminoethylsulfonic acid2-Sulfoethylamine2-aminoethanesulfonic acidA801680Ethanesulfonic acid, 2-amino-L-TaurineN-propyl-4-(3,7,12-trihydroxy-5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamideN-propyl-4-[5,10,13,14-tetramethyl-3,7,12-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamideO-Duetaufontauphon
Cross References
Trusted external identifiers retained for this final record.
Hit
C0561
Herb
HBIN045566HBIN045582
Npass
NPC111617
Tcmid
2071638734
Sym Map
SMIT17858
Tcm Id
14144141451414614147
Pub Chem
1123
Tcmbank
TCMBANKIN051540TCMBANKIN057988
Etcm Ingredient
Taurine
Itcmdb Generated
ITX-INGREDIENT-778100AF0FFEITX-INGREDIENT-95E4C83139BEITX-INGREDIENT-F05324F13271
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52164
Jx
3.10477
Jy
3.61761
Bic
0.84054
Cic
0.28571
Phi
2.20599
Sic
0.89822
Log D
-4.268
Sc 0
7
Sc 1
6
Sc 2
8
Type
Blood ingredients,Other ingredients,Metabolic ingredients
Alog P
-1.243
Chi 0
5.91421
Chi 1
3.06066
Chi 2
3.31066
In Ch I
InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
Mol Wt
125.149
Pmi X
18.3851
Energy
1.44
Sc 3 C
4
Sc 3 P
4
Smiles
C(CS(=O)(=O)O)NN([H])([H])C([H])([H])C([H])([H])S(O[H])(=O)=O
Zagreb
28
Chi 3 C
1.56066
Chi 3 P
1
Chi V 0
4.48001
Chi V 1
3.32199
Chi V 2
2.64679
Kappa 1
7
Kappa 2
2.34375
Kappa 3
6
Mol Log P
-1.167099999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
24.565
Chi 3 Ch
0
Dipole X
2.57337
Dipole Y
0.93044
Dipole Z
0.4305
Iac Mean
1.92118
In Ch Ikey
XOAAWQZATWQOTB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
24.371373
Suppress
0
Tcm Name
牛黄;全蝎;枸杞子;全蝎
Chi V 3 C
0.55185
Chi V 3 P
1.12741
Es Sum D O
19.413
Es Sum T N
0
E Adj Equ
35.6787
E Adj Mag
64
Hba Count
0
Hbd Count
1
Iac Total
26.8966
Jurs Rasa
0.21986
Jurs Rncg
0.28175
Jurs Rncs
12.4378
Jurs Rpcg
1
Jurs Rpcs
0.51471
Jurs Rpsa
0.78013
Jurs Sasa
254.862
Jurs Tasa
56.0341
Jurs Tpsa
198.828
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
28.2373
Shadow Xz
27.7911
Shadow Yz
18.613
Shadow Nu
1.54004
Tcm Name2
GOU QIZI ;NIU HUANG;QUAN XIE;GOU QI ZI;QUAN XIE
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2003_3d_all/8079.mol2
Reference
2, 658, 660
Chi V 3 Ch
0
Dipole Mag
2.77007
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
7.909
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.86999
Kappa 2 Am
2.24774
Kappa 3 Am
5.86999
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
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
Es Sum S Ch3
0
Es Sum S Nh2
4.775
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-253.832
Jurs Dpsa 3
97.7539
Jurs Fnsa 1
0.99798
Jurs Fnsa 2
-1.99613
Jurs Fnsa 3
-0.38056
Jurs Fpsa 1
0.00201
Jurs Fpsa 2
0.003
Jurs Fpsa 3
0.003
Jurs Pnsa 1
254.347
Jurs Pnsa 2
-508.737
Jurs Pnsa 3
-96.9876
Jurs Ppsa 1
0.51471
Jurs Ppsa 3
0.76627
Jurs Wnsa 1
64.8233
Jurs Wnsa 2
-129.658
Jurs Wnsa 3
-24.7184
Jurs Wpsa 1
0.13118
Jurs Wpsa 3
0.19529
Num Pi Bonds
0
Tcm Name En
Cow-bezoar (Ox-gallstone);Scorpion;Chinese Wolfberry Fruit;Scorpion
Admet Psa 2 D
81.957
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
-0.384
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
-1.243
Admet Ext Ppb
-8.61954
Drug Likeness
0.456
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
0
Es Count S Ch3
0
Es Count S Nh2
1
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
7
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
1.62334
Shadow Xyfrac
0.63066
Shadow Xzfrac
0.64227
Shadow Yzfrac
0.64021
Strain Energy
1.61
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
125.015
Molecular Sasa
273.117
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.16315
Shadow Ylength
5.48489
Shadow Zlength
5.30059
Admet Bbb Level
4
Isomeric Smiles
C(CS(=O)(=O)O)N
Molecular Savol
239.426
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.45704
Admet Solubility
0.869
Canonical Smiles
C(CS(=O)(=O)O)N
Herb Alias Names
taurine2-aminoethanesulfonic acid107-35-7Ethanesulfonic acid, 2-amino-tauphonL-Taurine2-Aminoethylsulfonic acid2-SulfoethylamineO-Duetaufon
Minimized Energy
-0.17
Molecular Weight
125.010
Molecular Volume
88.83
Molecular Weight
125.147125.15 g/mol
Molecule Formula
C2H7NO3S
Num Macro Chains
0
Molecular Formula
C2H7NO3S
Molecular Formula
C2H7NO3S
Molecular Formula
C2H7NO3S
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
6
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
170.985
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.233
Admet Ext Hepatotoxic
-5.91447
Admet Unknown Alog P98
0
Molecular Surface Area
126.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
88.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.626
Admet Ext Ppb Applicability#Md
9.84999
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.4839
Admet Ext Ppb Applicability#Mdpvalue
0.935176
Molecular Fractional Polar Surface Area
0.699
Admet Ext Hepatotoxic Applicability#Md
8.20729
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.822988
Quantitative Estimate Of Drug Likeness（Qed）
0.456