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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36176
- Core Entity Id
- 43403
- Source Entity Count
- 1
- Preferred Name
- Uregit
- Name En
- Pubchem Id
- 3278
- Smiles Canonical
- CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl
- Molecular Formula
- C13H12Cl2O4
- Molecular Weight
- 303.1410
- Inchikey
- AVOLMBLBETYQHX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
- Isomeric Smiles
- CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl
- Cas Id
- 58-54-8
- Ob Score
- 7.9450
- Mol Logp
- 3.6057
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6440
- Polar Surface Area
- 63.6000
- Molecular Volume
- 216.4300
- Alogp
- 3.9630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Uregit
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Uregit
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Uregit
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Uregit
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
58-54-8
Role
alias
Source
HERB_v2
Preferred
No
Name
58-54-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crinuryl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crinuryl
Role
alias
Source
HERB_v2
Preferred
No
Name
ETHACRYNIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
ETHACRYNIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
Edecril
Role
alias
Source
itcmdb_public
Preferred
No
Name
Edecril
Role
alias
Source
HERB_v2
Preferred
No
Name
Edecrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Edecrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Etacrinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Etacrinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Etacrynic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Etacrynic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydromedin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydromedin
Role
alias
Source
HERB_v2
Preferred
No
Name
Taladren
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taladren
Role
alias
Source
HERB_v2
Preferred
No
Name
ethacrynate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethacrynate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethacrynic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
积雪草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Centella asiatica
Role
TCM_name_en
Source
TCMBank
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
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
58-54-8CrinurylETHACRYNIC ACIDEdecrilEdecrinEtacrinic acidEtacrynic AcidHydromedinTaladrenethacrynate积雪草Centella asiatica2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
58-54-8
Hit
C0058
Herb
HBIN025825HBIN047574
Npass
NPC282294
Tcmsp
MOL007327
Sym Map
SMIT08786
Tcm Id
1286712868
Pub Chem
3278
Tcmbank
TCMBANKIN060622TCMBANKIN030510
Drug Bank
DB00903
Etcm Ingredient
ethacrynic acid
Itcmdb Generated
ITX-INGREDIENT-0C18D811CD10ITX-INGREDIENT-D3A1FE29E4FD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.43162
Jx
2.93168
Jy
3.09453
Bic
0.73895
Cic
0.8163
Phi
5.69069
Sic
0.80783
Log D
2.493
Sc 0
19
Sc 1
19
Sc 2
26
Type
Other ingredients
Alog P
3.963
Chi 0
14.577
Chi 1
8.87911
Chi 2
7.93536
In Ch I
InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
Mol Wt
303.141
Pmi X
112.373
Cas Id
58-54-8
Energy
34.5
Sc 3 C
7
Sc 3 P
32
Smiles
CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl
Zagreb
90
37 Flag
37
Chi 3 C
1.52405
Chi 3 P
6.45072
Chi V 0
11.7158
Chi V 1
6.18699
Chi V 2
4.46379
C Count
13
Kappa 1
17.0526
Kappa 2
7.69526
Kappa 3
4.5
Mol Log P
3.605700000000001
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
72.224
Chi 3 Ch
0
Dipole X
-0.68756
Dipole Y
-0.16654
Dipole Z
0.00215
Iac Mean
1.69209
In Ch Ikey
AVOLMBLBETYQHX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
7.9457.9452037.945203038
Suppress
0
Tcm Name
积雪草
Admet Bbb
0.053
Chi V 3 C
0.65514
Chi V 3 P
3.25509
Es Sum D O
22.353
Es Sum T N
0
E Adj Equ
214.699
E Adj Mag
296.423
Hba Count
3
Hbd Count
0
Iac Total
52.4548
Jurs Rasa
0.68931
Jurs Rncg
0.20336
Jurs Rncs
1.08946
Jurs Rpcg
0.31142
Jurs Rpcs
3.15913
Jurs Rpsa
0.31068
Jurs Sasa
467.189
Jurs Tasa
322.041
Jurs Tpsa
145.148
Num Atoms
19
Num Bonds
19
Num Rings
1
Shadow Xy
81.5557
Shadow Xz
46.1637
Shadow Yz
22.4083
Shadow Nu
4.55409
V Adj Equ
175.251
V Adj Mag
199.421
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/积雪草/structure/ethacrynic acid.mol2
Chi V 3 Ch
0
Dipole Mag
0.70743
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
8.515
Es Sum Ss O
4.95
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.8562
Kappa 2 Am
6.81898
Kappa 3 Am
3.8791
Num Hdonors
1
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
2.849
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.385
Es Sum Aas N
0
Es Sum D Ch2
3.641
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.011
Es Sum S Ch3
1.805
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-330.968
Jurs Dpsa 3
66.8559
Jurs Fnsa 1
0.85421
Jurs Fnsa 2
-1.40311
Jurs Fnsa 3
-0.12215
Jurs Fpsa 1
0.14578
Jurs Fpsa 2
0.13338
Jurs Fpsa 3
0.02095
Jurs Pnsa 1
399.079
Jurs Pnsa 2
-655.516
Jurs Pnsa 3
-57.0658
Jurs Ppsa 1
68.1104
Jurs Ppsa 3
9.79013
Jurs Wnsa 1
186.445
Jurs Wnsa 2
-306.25
Jurs Wnsa 3
-26.6605
Jurs Wpsa 1
31.8204
Jurs Wpsa 3
4.57384
Num Pi Bonds
0
Tcm Name En
Centella asiatica
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
64.347
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.033
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
1
Admet Alog P98
3.963
Admet Ext Ppb
14.4302
Drug Likeness
0.644
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
Es Count S Ch3
1
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
12
Num Ring Bonds
6
Organic Count
19
Rad Of Gyration
2.99632
Shadow Xyfrac
0.62591
Shadow Xzfrac
0.82638
Shadow Yzfrac
0.78319
Strain Energy
22.59
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
302.011
Molecular Sasa
471.185
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9499
Shadow Ylength
8.16921
Shadow Zlength
3.50232
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
1
Isomeric Smiles
CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl
Molecular Savol
435.302
Molecule Weight
303.15
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.29305
Admet Solubility
-4.254
Canonical Smiles
CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl
Herb Alias Names
ETHACRYNIC ACIDEtacrynic Acid58-54-8ethacrynateEtacrinic acidEdecrinHydromedinTaladrenCrinurylEdecril
Minimized Energy
11.91
Molecular Weight
302.010
Molecular Volume
216.43
Molecular Weight
303.13 g/mol
Num Macro Chains
0
Molecular Formula
C13H12Cl2O4
Molecular Formula
C13H12Cl2O4
Molecular Formula
C13H12Cl2O4
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.516
Admet Ext Hepatotoxic
2.24993
Admet Unknown Alog P98
0
Molecular Surface Area
295.98
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
63.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.237
Admet Ext Ppb Applicability#Md
11.8466
Fda Maximum Daily Dose (Fdamdd)
0.355
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.8203
Admet Ext Ppb Applicability#Mdpvalue
0.131375
Molecular Fractional Polar Surface Area
0.214
Admet Ext Hepatotoxic Applicability#Md
13.609
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.030731
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.644