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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 57661
- Core Entity Id
- 100672
- Source Entity Count
- 1
- Preferred Name
- 2- Minaline
- Name En
- Pubchem Id
- 12473
- Smiles Canonical
- O=C(O)c1ccc[nH]1
- Molecular Formula
- C5H5NO2
- Molecular Weight
- 111.1000
- Inchikey
- WRHZVMBBRYBTKZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
- Isomeric Smiles
- C1=CNC(=C1)C(=O)O
- Cas Id
- 634-97-9
- Ob Score
- 78.7173
- Mol Logp
- 0.7129
- Num H Donors
- 2
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5600
- Polar Surface Area
- 53.0900
- Molecular Volume
- 78.8800
- Alogp
- 0.8440
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2- Minaline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2- Minaline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2- Minaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Minaline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
太子参;异叶假繁缕(太子参)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI ZI SHEN;YI YE JIA FAN LV
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HeterophyIIa FaIsestarwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1H-Pyrrole-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Pyrrole-2-carboxylic acid (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Pyrrolecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-minaline
Role
alias
Source
TCMBank
Preferred
No
Name
634-97-9
Role
alias
Source
TCMBank
Preferred
No
Name
83235_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
83237_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AC-907/25014066
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-019601
Role
alias
Source
TCMBank
Preferred
No
Name
C05942
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:36751
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 211-221-9
Role
alias
Source
TCMBank
Preferred
No
Name
Minalin
Role
alias
Source
TCMBank
Preferred
No
Name
Minaline
Role
alias
Source
TCMBank
Preferred
No
Name
NSC48130
Role
alias
Source
TCMBank
Preferred
No
Name
P73609_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
PYC
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrrole-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
SBB004332
Role
alias
Source
TCMBank
Preferred
No
Name
Pyc
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2NNB85QQT9
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00005219
Role
alias
Source
itcmdb_public
Preferred
No
Name
PYRROLE-2-CARBOXYLIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrrole-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Minaline太子参;异叶假繁缕(太子参)TAI ZI SHEN;YI YE JIA FAN LVHeterophyIIa FaIsestarwort1H-Pyrrole-2-carboxylic acid1H-Pyrrole-2-carboxylic acid (9CI)2-Pyrrolecarboxylic acid634-97-983235_FLUKA83237_FLUKAAC-907/25014066AIDS-019601C05942CHEBI:36751EINECS 211-221-9MinalinMinalineNSC48130P73609_ALDRICHPYCPyrrole-2-carboxylic acidSBB0043322NNB85QQT9MFCD00005219Pyrrole-2-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Cas
634-97-9
Herb
HBIN006104HBIN041336
Npass
NPC33229
Tcmid
1486238913
Tcmsp
MOL011381
Sym Map
SMIT20568SMIT12300
Pub Chem
12473
Tcmbank
TCMBANKIN056666TCMBANKIN058433
Etcm Ingredient
2-Minaline
Itcmdb Generated
ITX-INGREDIENT-8C012BA42A69ITX-INGREDIENT-C11CD39C17B4ITX-INGREDIENT-FB61808308CF
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.5
Jx
2.79859
Jy
2.96871
Bic
0.7095
Cic
0.5
Phi
1.13397
Sic
0.83333
Log D
-0.63
Sc 0
8
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
0.844
Chi 0
5.98312
Chi 1
3.80453
Chi 2
3.28855
In Ch I
InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
Mol Wt
111.1
Pmi X
13.9805
Cas Id
634-97-9
Energy
24.54
Sc 3 C
2
Sc 3 P
11
Smiles
C1=CNC(=C1)C(=O)Oc1([H])c([H])c(C(=O)O[H])n([H])c1[H]
Zagreb
36
Chi 3 C
0.5
Chi 3 P
2.34263
Chi V 0
4.08751
Chi V 1
2.17174
Chi V 2
1.38894
Kappa 1
6.125
Kappa 2
2.51999
Kappa 3
1.4876
Mol Log P
0.7129
Sc 3 Ch
0
Version
v2
Alog P Mr
27.452
Chi 3 Ch
0
Dipole X
-0.25784
Dipole Y
0.60228
Dipole Z
0.00012
Iac Mean
1.76049
In Ch Ikey
WRHZVMBBRYBTKZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
78.717266
Suppress
0
Tcm Name
太子参;异叶假繁缕(太子参)
Admet Bbb
-0.734
Chi V 3 C
0.11781
Chi V 3 P
0.82836
Es Sum D O
10.03
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
1
Hbd Count
1
Iac Total
22.8864
Jurs Rasa
0.47805
Jurs Rncg
0.34378
Jurs Rncs
16.8705
Jurs Rpcg
0.76662
Jurs Rpcs
7.59151
Jurs Rpsa
0.52194
Jurs Sasa
246.043
Jurs Tasa
117.623
Jurs Tpsa
128.42
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
32.1176
Shadow Xz
20.233
Shadow Yz
14.0803
Shadow Nu
2.23344
Tcm Name2
TAI ZI SHEN;YI YE JIA FAN LV
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/5936.mol2
Reference
1443
Chi V 3 Ch
0
Dipole Mag
0.65515
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
8.242
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.05471
Kappa 2 Am
1.79471
Kappa 3 Am
0.95982
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.717
Es Sum Aa Nh
2.537
Es Sum Aaa C
0
Es Sum Aas C
0.226
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.922
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
-213.196
Jurs Dpsa 3
41.4893
Jurs Fnsa 1
0.93324
Jurs Fnsa 2
-0.88792
Jurs Fnsa 3
-0.15408
Jurs Fpsa 1
0.06675
Jurs Fpsa 2
0.02622
Jurs Fpsa 3
0.01455
Jurs Pnsa 1
229.62
Jurs Pnsa 2
-218.465
Jurs Pnsa 3
-37.9082
Jurs Ppsa 1
16.4238
Jurs Ppsa 3
3.58108
Jurs Wnsa 1
56.4964
Jurs Wnsa 2
-53.7518
Jurs Wnsa 3
-9.32708
Jurs Wpsa 1
4.04096
Jurs Wpsa 3
0.8811
Num Pi Bonds
0
Tcm Name En
HeterophyIIa FaIsestarwort
Admet Psa 2 D
53.171
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
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
0.844
Admet Ext Ppb
-6.31492
Drug Likeness
0.56
Es Count Aa Ch
3
Es Count Aa Nh
1
Es Count Aaa C
0
Es Count Aas C
1
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
1
Num Fragments
1
Num Hydrogens
5
Num Ring Bonds
5
Organic Count
8
Rad Of Gyration
1.56957
Shadow Xyfrac
0.76597
Shadow Xzfrac
0.78362
Shadow Yzfrac
0.75
Strain Energy
8.28
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
111.032
Molecular Sasa
263.546
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.59387
Shadow Ylength
5.52157
Shadow Zlength
3.40007
Admet Bbb Level
3
Isomeric Smiles
C1=CNC(=C1)C(=O)O
Molecular Savol
233.706
Molecule Weight
111.11
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.5635
Admet Solubility
-0.751
Canonical Smiles
C1=CNC(=C1)C(=O)O
Herb Alias Names
PYRROLE-2-CARBOXYLIC ACID634-97-91H-Pyrrole-2-carboxylic acidMinaline2-Pyrrolecarboxylic acidMinalinPyrrole-2-carboxylicacidPyrrole-2-carboxylateMFCD000052192NNB85QQT9
Minimized Energy
16.26
Molecular Weight
111.030
Molecular Volume
78.88
Molecular Weight
111.099111.1 g/mol
Num Macro Chains
0
Molecular Formula
C5H5NO2
Molecular Formula
C5H5NO2
Molecular Formula
C5H5NO2
Num Rotatable Bonds
1
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
8
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
100.313
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.512
Admet Ext Hepatotoxic
-4.30025
Admet Unknown Alog P98
0
Molecular Surface Area
115.41
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
53.09
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.38
Admet Ext Ppb Applicability#Md
10.9659
Fda Maximum Daily Dose (Fdamdd)
0.008
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.0829
Admet Ext Ppb Applicability#Mdpvalue
0.50457
Molecular Fractional Polar Surface Area
0.46
Admet Ext Hepatotoxic Applicability#Md
10.1076
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002463
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.070953
Quantitative Estimate Of Drug Likeness（Qed）
0.560