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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15659
- Core Entity Id
- 20572
- Source Entity Count
- 1
- Preferred Name
- Cuso4.5h2o
- Name En
- Pubchem Id
- 24463
- Smiles Canonical
- O.O.O.O.O.O=S(=O)(O)O.[Cu]
- Molecular Formula
- CuH10O9S
- Molecular Weight
- 249.6840
- Inchikey
- JZCCFEFSEZPSOG-UHFFFAOYSA-L
- Inchi
- InChI=1S/Cu.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2
- Isomeric Smiles
- O.O.O.O.O.[O-]S(=O)(=O)[O-].[Cu+2]
- Cas Id
- Ob Score
- Mol Logp
- -5.4640
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2320
- Polar Surface Area
- 240.4700
- Molecular Volume
- 154.0000
- Alogp
- -1.6430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
CuSO4_5H2O
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cuso4.5h2o
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cuso4.5h2o
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
胆矾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAN FAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7758-99-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
7758-99-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Blue vitriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Blue vitriol
Role
alias
Source
HERB_v2
Preferred
No
Name
Copper (II) Sulfate pentahydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Copper sulfate pentahydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Copper sulfate pentahydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Copper(2+) sulfate pentahydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Copper(2+) sulfate pentahydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Copper(II) sulfate pentahydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Cupric sulfate pentahydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Cupric sulfate pentahydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
copper
Role
alias
Source
HERB_v2
Preferred
No
Name
copper
Role
alias
Source
itcmdb_public
Preferred
No
Name
pentahydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
pentahydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
sulfate
Role
alias
Source
HERB_v2
Preferred
No
Name
sulfate
Role
alias
Source
itcmdb_public
Preferred
No
Name
19.涌吐药(3-3)
Role
level1_name
Source
TCMBank
Preferred
No
Name
emetic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CuSO4_5H2O胆矾DAN FAN7758-99-8Blue vitriolCopper (II) Sulfate pentahydrateCopper sulfate pentahydrateCopper(2+) sulfate pentahydrateCopper(II) sulfate pentahydrateCupric sulfate pentahydratecopperpentahydratesulfate19.涌吐药(3-3)emetic medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022033
Tcmid
25096
Pub Chem
24463
Tcmbank
TCMBANKIN002957TCMBANKIN005928
Itcmdb Generated
ITX-INGREDIENT-BDAA5CC9A81C
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
-4.591
Sc 0
5
Sc 1
4
Sc 2
6
Alog P
-1.643
Chi 0
4.5
Chi 1
2
Chi 2
3
In Ch I
InChI=1S/Cu.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2
Mol Wt
249.684
Pmi X
17.5755
Energy
0.22
Sc 3 C
4
Sc 3 P
0
Smiles
O([H])[H].O([H])[H].O([H])[H].O([H])[H].O([H])[H].S(O)(O)(=O)=O.[Cu]
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
-5.463999999999998
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
1
Alog P Mr
21.197
Chi 3 Ch
0
Dipole X
-0.03536
Dipole Y
0.0151
Dipole Z
-0.14849
Iac Mean
1.37878
In Ch Ikey
JZCCFEFSEZPSOG-UHFFFAOYSA-L
Is Chiral
0
Tcm Name
胆矾
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
0.09632
Jurs Rncg
0.25968
Jurs Rncs
12.6324
Jurs Rpcg
1
Jurs Rpcs
1.54415
Jurs Rpsa
0.90367
Jurs Sasa
226.038
Jurs Tasa
21.773
Jurs Tpsa
204.265
Num Atoms
11
Num Bonds
4
Num Rings
0
Shadow Xy
19.2749
Shadow Xz
19.5474
Shadow Yz
18.7032
Shadow Nu
1.46764
V Adj Equ
22.6095
V Adj Mag
24
Mol2 Path
/TCM_database/19.涌吐药(3-3)/胆矾/Structure/CuSO4•5H2O.mol2
Chi V 3 Ch
0
Dipole Mag
0.15338
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
9
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
-179.403
Jurs Dpsa 3
109.134
Jurs Fnsa 1
0.89684
Jurs Fnsa 2
-1.88445
Jurs Fnsa 3
-0.47061
Jurs Fpsa 1
0.10315
Jurs Fpsa 2
0.18427
Jurs Fpsa 3
0.0122
Jurs Pnsa 1
202.721
Jurs Pnsa 2
-425.955
Jurs Pnsa 3
-106.375
Jurs Ppsa 1
23.3172
Jurs Ppsa 3
2.75838
Jurs Wnsa 1
45.8225
Jurs Wnsa 2
-96.2819
Jurs Wnsa 3
-24.0448
Jurs Wpsa 1
5.27056
Jurs Wpsa 3
0.62349
Num Pi Bonds
0
Tcm Name En
DAN FAN
Level1 Name
19.涌吐药(3-3)
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
9
Num H Donors
7
Admet Alog P98
-0.608
Admet Ext Ppb
-6.63212
Drug Likeness
0.232
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
7
Num Hydrogens
12
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
2.47919
Shadow Xyfrac
0.46388
Shadow Xzfrac
0.4625
Shadow Yzfrac
0.64947
Strain Energy
1.69
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
250.95
Molecular Sasa
299.945
Num Metal Atoms
1
Num Rings9 Plus
0
Shadow Xlength
7.80908
Shadow Ylength
5.32081
Shadow Zlength
5.41225
Level1 Name En
emetic medicinal
Admet Bbb Level
3
Isomeric Smiles
O.O.O.O.O.[O-]S(=O)(=O)[O-].[Cu+2]
Molecular Savol
279.967
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.9729
Admet Solubility
0.782
Canonical Smiles
O.O.O.O.O.[O-]S(=O)(=O)[O-].[Cu+2]
Herb Alias Names
Copper(II) sulfate pentahydrateCopper sulfate pentahydrate7758-99-8Cupric sulfate pentahydrateBlue vitriolCopper(2+) sulfate pentahydrateCopper (II) Sulfate pentahydrateCopper(II) sulfate, pentahydratecoppersulfatepentahydrate
Minimized Energy
-1.47
Molecular Volume
154
Molecular Weight
251.701
Num Macro Chains
0
Molecular Formula
CuH12O9S
Molecular Formula
CuH10O9S
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
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
7
Num Meso Stereo Atoms
0
Molecular Solubility
1.388
Admet Ext Hepatotoxic
-1.79219
Admet Unknown Alog P98
0
Molecular Surface Area
265.11
Num Explicit Hydrogens
0
Num H Donors Lipinski
12
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
240.47
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.513
Admet Ext Ppb Applicability#Md
11.5942
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.737
Admet Ext Ppb Applicability#Mdpvalue
0.211748
Molecular Fractional Polar Surface Area
0.907
Admet Ext Hepatotoxic Applicability#Md
9.36401
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.285833