Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Trial: 2Herb: 12Ingredient: 1Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13324
- Core Entity Id
- 17978
- Source Entity Count
- 1
- Preferred Name
- Mct
- Name En
- Pubchem Id
- 10112
- Smiles Canonical
- C(=O)([O-])[O-].[Ca+2]
- Molecular Formula
- C7H8O2
- Molecular Weight
- 100.0860
- Inchikey
- VTYYLEPIZMXCLO-UHFFFAOYSA-L
- Inchi
- InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
- Isomeric Smiles
- C(=O)([O-])[O-].[Ca+2]
- Cas Id
- Ob Score
- 45.2168
- Mol Logp
- -2.8278
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3080
- Polar Surface Area
- 57.5300
- Molecular Volume
- 92.9500
- Alogp
- 0.2130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calcite
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Calcium Carbonate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
CaCO3
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Caco3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caco3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calcite
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Calcite
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calcite
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calcium Carbonate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Calcium carbonate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calcium carbonate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
MCT
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mct
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mct
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mct
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
calcium carbonate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
海浮石;海蛤壳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
海螵蛸;寒水石
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cuttlebone ;Gypsum Rubrum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pumice;Concha Meretricis Seu Cyclinae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2-Benzenediol, 4-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Benzenediol, 4-methyl- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Dihydroxy-4-methylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydroxytoluene
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydroxytoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroxytoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-METHYLPYROCATECHOL
Role
alias
Source
HERB_v2
Preferred
No
Name
4-METHYLPYROCATECHOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methyl-1,2-benzenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methyl-1,2-benzenediol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methyl-1,2-benzenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methyl-1,2-dihydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methylcatechol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methylcatechol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methylcatechol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methylpyrocatechol
Role
alias
Source
TCMBank
Preferred
No
Name
4-methylbenzene-1,2-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4-methylbenzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methylbenzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
452-86-8
Role
alias
Source
TCMBank
Preferred
No
Name
452-86-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
452-86-8
Role
alias
Source
HERB_v2
Preferred
No
Name
471-34-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
471-34-1
Role
alias
Source
HERB_v2
Preferred
No
Name
53480_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
ACTONEL WITH CALCIUM (COPACKAGED)
Role
alias
Source
SymMap_v2
Preferred
No
Name
AIDS002963
Role
alias
Source
TCMBank
Preferred
No
Name
Aeromatt
Role
alias
Source
HERB_v2
Preferred
No
Name
Aeromatt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aragonite
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aragonite
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0636512
Role
alias
Source
TCMBank
Preferred
No
Name
C06730
Role
alias
Source
TCMBank
Preferred
No
Name
CALCIUM CARBONATE
Role
alias
Source
HERB_v2
Preferred
No
Name
CALCIUM CARBONATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 3333
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17254
Role
alias
Source
TCMBank
Preferred
No
Name
Calcite
Role
alias
Source
HERB_v2
Preferred
No
Name
Calcite
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calcium carbonate (1:1)
Role
alias
Source
HERB_v2
Preferred
No
Name
Calcium carbonate (1:1)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carbonic acid calcium salt (1:1)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carbonic acid calcium salt (1:1)
Role
alias
Source
HERB_v2
Preferred
No
Name
Chalk
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chalk
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-214-5
Role
alias
Source
TCMBank
Preferred
No
Name
Homocatechol
Role
alias
Source
TCMBank
Preferred
No
Name
Homocatechol
Role
alias
Source
HERB_v2
Preferred
No
Name
Homocatechol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Homopyrocatechol
Role
alias
Source
HERB_v2
Preferred
No
Name
Homopyrocatechol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Homopyrocatechol
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
LS-187875
Role
alias
Source
SymMap_v2
Preferred
No
Name
Limestone
Role
alias
Source
HERB_v2
Preferred
No
Name
Limestone
Role
alias
Source
itcmdb_public
Preferred
No
Name
M34200_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001066329
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 17489
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrocatechol, 4-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Risedronate sodium
Role
alias
Source
SymMap_v2
Preferred
No
Name
SMR000471857
Role
alias
Source
TCMBank
Preferred
No
Name
Toluene-3,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
Toluene-3,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Toluene-3,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC00002500
Role
alias
Source
TCMBank
Preferred
No
Name
c0126
Role
alias
Source
TCMBank
Preferred
No
Name
calcium
Role
alias
Source
HERB_v2
Preferred
No
Name
calcium
Role
alias
Source
itcmdb_public
Preferred
No
Name
carbonate
Role
alias
Source
HERB_v2
Preferred
No
Name
carbonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Methylcatechol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Methylcatechol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Methylcatechol
Role
alias
Source
TCMBank
Preferred
No
Name
p-Methylpyrocatechol
Role
alias
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清化热痰药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.收敛止血药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
astringent hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
clearing and heat-phlegm resolving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CalciteCalcium CarbonateCaCO3海浮石;海蛤壳海螵蛸;寒水石Cuttlebone ;Gypsum RubrumPumice;Concha Meretricis Seu Cyclinae1,2-Benzenediol, 4-methyl-1,2-Benzenediol, 4-methyl- (9CI)1,2-Dihydroxy-4-methylbenzene3,4-Dihydroxytoluene4-METHYLPYROCATECHOL4-Methyl-1,2-benzenediol4-Methyl-1,2-dihydroxybenzene4-Methylcatechol4-methylbenzene-1,2-diol452-86-8471-34-153480_FLUKAACTONEL WITH CALCIUM (COPACKAGED)AIDS002963AeromattAragoniteBRN 0636512C06730CCRIS 3333CHEBI:17254Calcium carbonate (1:1)Carbonic acid calcium salt (1:1)ChalkEINECS 207-214-5HomocatecholHomopyrocatecholInChI=1/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1HLS-187875LimestoneM34200_ALDRICHMLS001066329NSC 17489Pyrocatechol, 4-methyl-Risedronate sodiumSMR000471857Toluene-3,4-diolZINC00002500c0126calciumcarbonatep-Methylcatecholp-Methylpyrocatechol7.止血药(25-26)9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinalhemostatic medicinal2.清化热痰药(15-15)3.收敛止血药(9-9)astringent hemostatic medicinalclearing and heat-phlegm resolving medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
452-86-8
Herb
HBIN019232HBIN019350HBIN019352HBIN034597
Npass
NPC107522NPC154770
Tcmid
233782382533142
Tcmsp
MOL011471
Sym Map
SMIT01724SMIT12357SMIT22782
Tcm Id
219246037
Pub Chem
101129958
Tcmbank
TCMBANKIN050637TCMBANKIN057733TCMBANKIN057916
Itcmdb Generated
ITX-INGREDIENT-AB10694789CFITX-INGREDIENT-ABAF5455792FITX-INGREDIENT-C6DDDF9562CC
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.5
Jx
2.46089
Jy
2.91461
Bic
0.75
Cic
0.5
Phi
0.87605
Sic
0.75
Log D
-1.833
Sc 0
4
Sc 1
3
Sc 2
3
Type
Other ingredientsOther ingredients,QC ingredients
Alog P
0.213
Chi 0
3.57735
Chi 1
1.73205
Chi 2
1.73205
In Ch I
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
Mol Wt
100.086124.139
Pmi X
6.743116.74478
Energy
1.861.88
Sc 3 C
1
Sc 3 P
0
Smiles
C(=O)([O-])[O-].[Ca+2]C(O)(O)=O.[Ca][Ca].C(O)(=O)O
Zagreb
12
37 Flag
37
Chi 3 C
0.57735
Chi 3 P
0
Chi V 0
1.80267
Chi V 1
0.65133
Chi V 2
0.28257
C Count
1
Kappa 1
4
Kappa 2
1.33333
Kappa 3
0
Mol Log P
-2.82781.40622
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
9.498
Chi 3 Ch
0
Dipole X
-0.000360.00011
Dipole Y
-0.44679-0.44746
Dipole Z
-0.000550.00083
Iac Mean
1.45914
In Ch Ikey
VTYYLEPIZMXCLO-UHFFFAOYSA-LZBCATMYQYDCTIZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
45.21681845.2168183245.217
Suppress
0
Tcm Name
海浮石;海蛤壳海螵蛸;寒水石
Admet Bbb
-1.021
Chi V 3 C
0.04082
Chi V 3 P
0
Es Sum D O
8.555
Es Sum T N
0
E Adj Equ
8.26466
E Adj Mag
15.5098
Hba Count
0
Hbd Count
0
Iac Total
8.75488
Jurs Rasa
0
Jurs Rncg
0.36381
Jurs Rncs
20.0364
Jurs Rpcg
1
Jurs Rpcs
12.5594
Jurs Rpsa
1
Jurs Sasa
174.993175.207
Jurs Tasa
0
Jurs Tpsa
174.993175.207
Num Atoms
5
Num Bonds
3
Num Rings
0
Shadow Xy
17.302317.3024
Shadow Xz
13.384713.385
Shadow Yz
11.943111.9435
Shadow Nu
1.603171.6032
V Adj Equ
15.2709
V Adj Mag
15.5098
Mol2 Path
/TCM_database/7.止血药(25-26)/3.收敛止血药(9-9)/海螵蛸/structure/calcium carbonate.mol2/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/海浮石/structure/CaCO3.mol2
Chi V 3 Ch
0
Dipole Mag
0.446780.44745
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
13.944
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
3.589993.59
Kappa 2 Am
0.9761
Kappa 3 Am
0
Num Hdonors
02
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
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
-1.834
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
-149.874-150.089
Jurs Dpsa 3
51.083751.1332
Jurs Fnsa 1
0.928220.92831
Jurs Fnsa 2
-0.78668-0.78675
Jurs Fnsa 3
-0.2632-0.26324
Jurs Fpsa 1
0.071680.07177
Jurs Fpsa 2
0.028640.02868
Jurs Fpsa 3
0.028640.02868
Jurs Pnsa 1
162.434162.648
Jurs Pnsa 2
-137.662-137.844
Jurs Pnsa 3
-46.0645-46.114
Jurs Ppsa 1
12.5594
Jurs Ppsa 3
5.0192
Jurs Wnsa 1
28.424728.4971
Jurs Wnsa 2
-24.0899-24.1512
Jurs Wnsa 3
-8.06097-8.07951
Jurs Wpsa 1
2.197792.20049
Jurs Wpsa 3
0.878320.8794
Num Pi Bonds
0
Tcm Name En
Cuttlebone ;Gypsum RubrumPumice;Concha Meretricis Seu Cyclinae
Level1 Name
7.止血药(25-26)9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)3.收敛止血药(9-9)
Admet Psa 2 D
58.931
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
3
Num H Donors
2
Admet Alog P98
0.213
Admet Ext Ppb
-5.4298
Drug Likeness
0.3080.513
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
23
Num Fragments
2
Num Hydrogens
2
Num Ring Bonds
0
Organic Count
4
Rad Of Gyration
0.997150.99728
Shadow Xyfrac
0.63857
Shadow Xzfrac
0.72222
Shadow Yzfrac
0.70666
Strain Energy
2.152.17
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
101.963
Molecular Sasa
207.263
Num Metal Atoms
1
Num Rings9 Plus
0
Shadow Xlength
5.45085.4509
Shadow Ylength
4.970784.97092
Shadow Zlength
3.4
Level1 Name En
cough-suppressing and panting-calming medicinalhemostatic medicinal
Level2 Name En
astringent hemostatic medicinalclearing and heat-phlegm resolving medicinal
Admet Bbb Level
3
Isomeric Smiles
C(=O)([O-])[O-].[Ca+2]CC1=CC(=C(C=C1)O)O
Molecular Savol
186.582
Molecule Weight
124.15
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.16073
Admet Solubility
0.404
Canonical Smiles
C(=O)([O-])[O-].[Ca+2]CC1=CC(=C(C=C1)O)O
Herb Alias Names
AragoniteCALCIUM CARBONATE471-34-1LimestoneCalciteChalkcalciumcarbonateAeromattCalcium carbonate (1:1)Carbonic acid calcium salt (1:1)
Minimized Energy
-0.29
Molecular Volume
92.9593.29
Molecular Weight
102.103124.14
Molecule Formula
CaC03|CaCO3
Num Macro Chains
0
Molecular Formula
C7H8O2CH2CaO3
Molecular Formula
C7H8O2CCaO3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
5
Num Explicit Bonds
3
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
0
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
0.482
Admet Ext Hepatotoxic
-2.04289
Admet Unknown Alog P98
0
Molecular Surface Area
133.11
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
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.552
Admet Ext Ppb Applicability#Md
8.62277
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.78197
Admet Ext Ppb Applicability#Mdpvalue
0.99947
Molecular Fractional Polar Surface Area
0.432
Admet Ext Hepatotoxic Applicability#Md
6.22493
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.158735
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999924