Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 9Ingredient: 1Meta-analysis: 2Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13431
- Core Entity Id
- 18098
- Source Entity Count
- 1
- Preferred Name
- Calcium sulfate
- Name En
- Pubchem Id
- 24497
- Smiles Canonical
- [Ca].S(O)(O)(=O)=O
- Molecular Formula
- CaO4S
- Molecular Weight
- 136.1410
- Inchikey
- OSGAYBCDTDRGGQ-UHFFFAOYSA-L
- Inchi
- InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
- Isomeric Smiles
- [O-]S(=O)(=O)[O-].[Ca+2]
- Cas Id
- 7778-18-9
- Ob Score
- Mol Logp
- -1.7188
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2250
- Polar Surface Area
- 82.9700
- Molecular Volume
- 109.4100
- Alogp
- -0.6070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calcium Sulfate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Calcium sulfate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calcium sulfate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Calcium sulfate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
石膏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Gypsum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7778-18-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
7778-18-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Anhydrous gypsum
Role
alias
Source
HERB_v2
Preferred
No
Name
Anhydrous gypsum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Basic calcium sulfate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Basic calcium sulfate
Role
alias
Source
HERB_v2
Preferred
No
Name
Calcium sulfate, anhydrous
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calcium sulfate, anhydrous
Role
alias
Source
HERB_v2
Preferred
No
Name
Drierite
Role
alias
Source
itcmdb_public
Preferred
No
Name
Drierite
Role
alias
Source
HERB_v2
Preferred
No
Name
Gypsum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gypsum
Role
alias
Source
HERB_v2
Preferred
No
Name
Karstenite
Role
alias
Source
itcmdb_public
Preferred
No
Name
Karstenite
Role
alias
Source
HERB_v2
Preferred
No
Name
Muriacite
Role
alias
Source
HERB_v2
Preferred
No
Name
Muriacite
Role
alias
Source
itcmdb_public
Preferred
No
Name
calcium sulphate
Role
alias
Source
HERB_v2
Preferred
No
Name
calcium sulphate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
石膏Gypsum7778-18-9Anhydrous gypsumBasic calcium sulfateCalcium sulfate, anhydrousDrieriteKarsteniteMuriacitecalcium sulphate2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
7778-18-9
Herb
HBIN019361HBIN019363
Npass
NPC251720
Tcmid
234262364837449
Sym Map
SMIT22786
Tcm Id
6017
Pub Chem
24497
Tcmbank
TCMBANKIN054196TCMBANKIN057908
Itcmdb Generated
ITX-INGREDIENT-3B2596C778A3ITX-INGREDIENT-7A27BF1038E0
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.52192
Jx
3.20974
Jy
4.11717
Bic
0.58876
Cic
0.8
Phi
0.90106
Sic
0.65545
Log D
-3.555
Sc 0
5
Sc 1
4
Sc 2
6
Type
Other ingredients
Alog P
-0.607
Chi 0
4.5
Chi 1
2
Chi 2
3
In Ch I
InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
Mol Wt
136.141
Pmi X
17.3439
Cas Id
7778-18-9
Energy
1.28
Sc 3 C
4
Sc 3 P
0
Smiles
[Ca].S(O)(O)(=O)=O
Zagreb
20
37 Flag
37
Chi 3 C
2
Chi 3 P
0
Chi V 0
2.93566
Chi V 1
2.09544
Chi V 2
1.3435
C Count
0
Kappa 1
5
Kappa 2
1
Kappa 3
0
Mol Log P
-1.7188
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
1
Version
v2
Alog P Mr
13.197
Chi 3 Ch
0
Dipole X
-0.04519
Dipole Y
-0.00055
Dipole Z
0.14738
Iac Mean
1.37878
In Ch Ikey
OSGAYBCDTDRGGQ-UHFFFAOYSA-L
Is Chiral
0
Suppress
0
Tcm Name
石膏
Admet Bbb
-1.548
Chi V 3 C
0.38257
Chi V 3 P
0
Es Sum D O
17.486
Es Sum T N
0
E Adj Equ
12.9804
E Adj Mag
43.0196
Hba Count
0
Hbd Count
0
Iac Total
9.65148
Jurs Rasa
0
Jurs Rncg
0.25968
Jurs Rncs
12.855
Jurs Rpcg
1
Jurs Rpcs
2.57359
Jurs Rpsa
1
Jurs Sasa
208.08
Jurs Tasa
0
Jurs Tpsa
208.08
Num Atoms
6
Num Bonds
4
Num Rings
0
Shadow Xy
18.0997
Shadow Xz
19.5212
Shadow Yz
17.7015
Shadow Nu
1.15813
V Adj Equ
22.6095
V Adj Mag
24
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/石膏/Structure/Calcium sulfate.mol2
Chi V 3 Ch
0
Dipole Mag
0.15415
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
14.097
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
4.86999
Kappa 2 Am
0.92512
Kappa 3 Am
0
Num Hdonors
0
Num Chains
4
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
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-202.933
Jurs Dpsa 3
112.449
Jurs Fnsa 1
0.98763
Jurs Fnsa 2
-2.07521
Jurs Fnsa 3
-0.51832
Jurs Fpsa 1
0.01236
Jurs Fpsa 2
0.02209
Jurs Fpsa 3
0.02209
Jurs Pnsa 1
205.506
Jurs Pnsa 2
-431.808
Jurs Pnsa 3
-107.852
Jurs Ppsa 1
2.57359
Jurs Ppsa 3
4.5973
Jurs Wnsa 1
42.7617
Jurs Wnsa 2
-89.8507
Jurs Wnsa 3
-22.4418
Jurs Wpsa 1
0.53551
Jurs Wpsa 3
0.9566
Num Pi Bonds
0
Tcm Name En
Gypsum
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
Admet Psa 2 D
76.232
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
-0.608
Admet Ext Ppb
-5.25483
Drug Likeness
0.225
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
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
2
Num Hydrogens
2
Num Ring Bonds
0
Organic Count
5
Rad Of Gyration
1.36847
Shadow Xyfrac
0.62179
Shadow Xzfrac
0.60952
Shadow Yzfrac
0.6401
Strain Energy
1.6
Es Count Ss Ch2
0
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
137.93
Molecular Sasa
232.018
Num Metal Atoms
1
Num Rings9 Plus
0
Shadow Xlength
5.80621
Shadow Ylength
5.01339
Shadow Zlength
5.51599
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Admet Bbb Level
3
Isomeric Smiles
[O-]S(=O)(=O)[O-].[Ca+2]
Molecular Savol
209.483
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.89453
Admet Solubility
0.782
Canonical Smiles
[O-]S(=O)(=O)[O-].[Ca+2]
Herb Alias Names
7778-18-9GypsumDrieriteAnhydrous gypsumKarstenitecalcium sulphateCalcium sulfate, anhydrousMuriaciteBasic calcium sulfate
Minimized Energy
-0.32
Molecular Volume
109.41
Molecular Weight
138.156
Num Macro Chains
0
Molecular Formula
CaH2O4S
Molecular Formula
CaO4S
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
4
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
0
Molecular Polar Sasa
153.955
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
0.366
Admet Ext Hepatotoxic
-2.02075
Admet Unknown Alog P98
0
Molecular Surface Area
150.03
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
82.97
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.663
Admet Ext Ppb Applicability#Md
9.50968
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2802
Admet Ext Ppb Applicability#Mdpvalue
0.976781
Molecular Fractional Polar Surface Area
0.553
Admet Ext Hepatotoxic Applicability#Md
7.35081
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.012978
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.982575