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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1879
- Core Entity Id
- 5276
- Source Entity Count
- 1
- Preferred Name
- 2-furancarboxylicacid
- Name En
- Pubchem Id
- 5460151
- Smiles Canonical
- O=C(O)c1ccco1
- Molecular Formula
- C5H3O3-
- Molecular Weight
- 111.0760
- Inchikey
- SMNDYUVBFMFKNZ-UHFFFAOYSA-M
- Inchi
- InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1
- Isomeric Smiles
- C1=COC(=C1)C(=O)[O-]
- Cas Id
- Ob Score
- Mol Logp
- -0.3569
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4970
- Polar Surface Area
- 50.4400
- Molecular Volume
- 78.8800
- Alogp
- 0.8550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Furancarboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Furancarboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Furancarboxylicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-furancarboxylicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-furancarboxylicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
尖尾芋; 柿叶; 党参; 白饭豆; 千里光
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAN WEI YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Taro; Persimmon Leaf; Pilose Asiabell; Kidney Bean; Climbing Groundsel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
-Furancarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
-Furancarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
16053-89-7
Role
alias
Source
HERB_v2
Preferred
No
Name
16053-89-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Furancarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Furancarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Furoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Furoate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:16739
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:16739
Role
alias
Source
HERB_v2
Preferred
No
Name
L-THFA
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-THFA
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27102053
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27102053
Role
alias
Source
itcmdb_public
Preferred
No
Name
furan-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
furan-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Furan-Carboxylate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-furan-carboxylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-furancarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
A842479
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NUSVC
Role
alias
Source
TCMBank
Preferred
No
Name
ZB006931
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Furancarboxylic acid尖尾芋; 柿叶; 党参; 白饭豆; 千里光JIAN WEI YUChinese Taro; Persimmon Leaf; Pilose Asiabell; Kidney Bean; Climbing Groundsel-Furancarboxylic acid16053-89-72-Furancarboxylate2-FuroateCHEBI:16739L-THFAQ27102053furan-2-carboxylate2-Furan-CarboxylateA842479AC1NUSVCZB006931
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005640HBIN005639
Npass
NPC311988
Tcmid
24497309848011
Sym Map
SMIT15423SMIT18631SMIT19190
Tcm Id
8649
Pub Chem
5460151
Tcmbank
TCMBANKIN051729TCMBANKIN058438
Etcm Ingredient
2-Furancarboxylic acid
Itcmdb Generated
ITX-INGREDIENT-1D97CE8642E2ITX-INGREDIENT-24EC61B65185
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.5
Jx
2.75597
Jy
2.98459
Bic
0.7095
Cic
0.5
Phi
1.13397
Sic
0.83333
Log D
-0.619
Sc 0
8
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
0.855
Chi 0
5.98312
Chi 1
3.80453
Chi 2
3.28855
In Ch I
InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1
Mol Wt
111.076
Pmi X
14.2233
Energy
23.62
Sc 3 C
2
Sc 3 P
11
Smiles
c1(C(=O)O[H])oc([H])c([H])c1[H]
Zagreb
36
Chi 3 C
0.5
Chi 3 P
2.34263
Chi V 0
3.99576
Chi V 1
2.07289
Chi V 2
1.28245
Kappa 1
6.125
Kappa 2
2.51999
Kappa 3
1.4876
Mol Log P
-0.3569000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
25.207
Chi 3 Ch
0
Dipole X
-0.77565
Dipole Y
-0.4237
Dipole Z
0.00004
Iac Mean
1.55458
In Ch Ikey
SMNDYUVBFMFKNZ-UHFFFAOYSA-M
Is Chiral
0
Suppress
0
Tcm Name
尖尾芋; 柿叶; 党参; 白饭豆; 千里光
Admet Bbb
-0.692
Chi V 3 C
0.10456
Chi V 3 P
0.73196
Es Sum D O
9.968
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
2
Hbd Count
0
Iac Total
18.655
Jurs Rasa
0.4873
Jurs Rncg
0.34152
Jurs Rncs
16.54
Jurs Rpcg
0.61132
Jurs Rpcs
6.2013
Jurs Rpsa
0.51269
Jurs Sasa
246.329
Jurs Tasa
120.039
Jurs Tpsa
126.291
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
31.8567
Shadow Xz
20.1583
Shadow Yz
14.0644
Shadow Nu
2.22518
Tcm Name2
JIAN WEI YU
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/3173.mol2
Reference
2, 660, 1521, 2721, 2980, 5445
Chi V 3 Ch
0
Dipole Mag
0.88382
Es Sum Aa N
0
Es Sum Aa O
4.495
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.179
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
0
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
4.245
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.024
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.033
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
-125.083
Jurs Dpsa 3
42.7931
Jurs Fnsa 1
0.75389
Jurs Fnsa 2
-0.72019
Jurs Fnsa 3
-0.14827
Jurs Fpsa 1
0.2461
Jurs Fpsa 2
0.1264
Jurs Fpsa 3
0.02545
Jurs Pnsa 1
185.706
Jurs Pnsa 2
-177.403
Jurs Pnsa 3
-36.5219
Jurs Ppsa 1
60.6231
Jurs Ppsa 3
6.27125
Jurs Wnsa 1
45.7448
Jurs Wnsa 2
-43.6995
Jurs Wnsa 3
-8.9964
Jurs Wpsa 1
14.9332
Jurs Wpsa 3
1.54479
Num Pi Bonds
0
Tcm Name En
Chinese Taro; Persimmon Leaf; Pilose Asiabell; Kidney Bean; Climbing Groundsel
Admet Psa 2 D
50.67
Es Count Aa N
0
Es Count Aa O
1
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
1
Admet Alog P98
0.855
Admet Ext Ppb
-9.45887
Drug Likeness
0.497
Es Count Aa Ch
3
Es Count Aa Nh
0
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
3
Num Fragments
1
Num Hydrogens
4
Num Ring Bonds
5
Organic Count
8
Rad Of Gyration
1.60929
Shadow Xyfrac
0.75939
Shadow Xzfrac
0.78362
Shadow Yzfrac
0.74603
Strain Energy
7.34
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
112.016
Molecular Sasa
261.019
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.56582
Shadow Ylength
5.54465
Shadow Zlength
3.40008
Admet Bbb Level
3
Isomeric Smiles
C1=COC(=C1)C(=O)[O-]
Molecular Savol
233.287
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.48877
Admet Solubility
-0.901
Canonical Smiles
C1=COC(=C1)C(=O)[O-]
Herb Alias Names
2-Furoatefuran-2-carboxylateL-THFACHEBI:167392-Furancarboxylate-Furancarboxylic acidQ2710205316053-89-7
Minimized Energy
16.28
Molecular Weight
112.020
Molecular Volume
78.88
Molecular Weight
112.083
Molecule Formula
C5H4O3
Num Macro Chains
0
Molecular Formula
C5H4O3
Molecular Formula
C5H4O3
Molecular Formula
C5H3O3-
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
95.7308
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.92
Admet Ext Hepatotoxic
-3.97691
Admet Unknown Alog P98
0
Molecular Surface Area
114.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
50.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.366
Admet Ext Ppb Applicability#Md
9.76964
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4977
Admet Ext Ppb Applicability#Mdpvalue
0.948142
Molecular Fractional Polar Surface Area
0.441
Admet Ext Hepatotoxic Applicability#Md
9.39473
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008425
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.273012
Quantitative Estimate Of Drug Likeness（Qed）
0.589