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Herb: 12Ingredient: 1Target: 9Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1876
- Core Entity Id
- 5273
- Source Entity Count
- 1
- Preferred Name
- Furol
- Name En
- Pubchem Id
- 25201088
- Smiles Canonical
- C1=C(OC=C1COP(=O)([O-])[O-])C=O
- Molecular Formula
- C5H4O2
- Molecular Weight
- 96.0850
- Inchikey
- HYBBIBNJHNGZAN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
- Isomeric Smiles
- C1=COC(=C1)C=O
- Cas Id
- Ob Score
- 34.3510
- Mol Logp
- 1.0921
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4900
- Polar Surface Area
- 30.2100
- Molecular Volume
- 69.6200
- Alogp
- 0.9840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Furaldehyde
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Furaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-furaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-furaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-furaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-furaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-furaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Furol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Furol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Furol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
alpha-furaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
泽泻;苍术(茅苍术);水松;紫菜;山茱萸;孔石莼;罗勒;黄蒿;茵陈蒿;红车轴草;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZE XIE;CANG ZHU;SHUI SONG;ZI CAI;SHAN ZHU YU;KONG SHI CHUN;LUO LE;HUANG HAO;YIN CHEN HAO;HONG CHE ZHOU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oriental Waterplantain;Swordlike Atractylodes;Fragile Codium Frond;Laver;Asiatic Cornelian Cherry;Pertusate Ulva Frond;Basil;Virgate Wormwood;Capillary Wormwood;Red Clover
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4-formyl-2-furyl)methyl phosphate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4-formyl-2-furyl)methyl phosphate
Role
alias
Source
TCMBank
Preferred
No
Name
2-Formylfuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Formylfuran
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Furaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Furaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Furanaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Furanaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Furancarboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Furancarboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(hydroxymethyl)-2-furancarboxaldehyde phosphate
Role
alias
Source
TCMBank
Preferred
No
Name
4-(hydroxymethyl)-2-furancarboxaldehyde phosphate
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-(phosphonatooxymethyl)-2-furancarboxaldehyde
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-(phosphonatooxymethyl)-2-furancarboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-(phosphooxymethyl)-2-furancarboxaldehyde(2-)
Role
alias
Source
TCMBank
Preferred
No
Name
4-(phosphooxymethyl)-2-furancarboxaldehyde(2-)
Role
alias
Source
SymMap_v2
Preferred
No
Name
98-01-1
Role
alias
Source
HERB_v2
Preferred
No
Name
98-01-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:83407
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:83407
Role
alias
Source
SymMap_v2
Preferred
No
Name
FURFURAL
Role
alias
Source
HERB_v2
Preferred
No
Name
FURFURAL
Role
alias
Source
itcmdb_public
Preferred
No
Name
FurA
Role
alias
Source
TCMBank
Preferred
No
Name
Fural
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fural
Role
alias
Source
HERB_v2
Preferred
No
Name
Furaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Furaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furfuraldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Furfuraldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
furan-2-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
furan-2-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
furfural phosphate
Role
alias
Source
SymMap_v2
Preferred
No
Name
furfural phosphate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-FuraldehydeAlpha-furaldehyde泽泻;苍术(茅苍术);水松;紫菜;山茱萸;孔石莼;罗勒;黄蒿;茵陈蒿;红车轴草;ZE XIE;CANG ZHU;SHUI SONG;ZI CAI;SHAN ZHU YU;KONG SHI CHUN;LUO LE;HUANG HAO;YIN CHEN HAO;HONG CHE ZHOU CAOOriental Waterplantain;Swordlike Atractylodes;Fragile Codium Frond;Laver;Asiatic Cornelian Cherry;Pertusate Ulva Frond;Basil;Virgate Wormwood;Capillary Wormwood;Red Clover(4-formyl-2-furyl)methyl phosphate2-Formylfuran2-Furanaldehyde2-Furancarboxaldehyde4-(hydroxymethyl)-2-furancarboxaldehyde phosphate4-(phosphonatooxymethyl)-2-furancarboxaldehyde4-(phosphooxymethyl)-2-furancarboxaldehyde(2-)98-01-1CHEBI:83407FURFURALFurAFuralFuraldehydeFurfuraldehydefuran-2-carbaldehydefurfural phosphate
Cross References
Trusted external identifiers retained for this final record.
Cas
98-01-1
Herb
HBIN005632HBIN015527HBIN026881
Npass
NPC217226NPC39927
Tcmid
24212249843288637954403788010
Tcmsp
MOL000172
Sym Map
SMIT01425SMIT02050SMIT02371SMIT02827
Tcm Id
21401428569198650
Pub Chem
252010887362
Tcmbank
TCMBANKIN027823TCMBANKIN033306TCMBANKIN051701
Itcmdb Generated
ITX-INGREDIENT-B248432DA52D
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.23592
Jx
2.81179
Jy
3.01111
Bic
0.65911
Cic
0.57142
Phi
0.94064
Sic
0.79645
Log D
0.984
Sc 0
7
Sc 1
7
Sc 2
8
Type
Other ingredients
Alog P
0.984
Chi 0
5.11288
Chi 1
3.43185
Chi 2
2.55873
In Ch I
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
Mol Wt
96.08499999999998
Pmi X
8.29282
Energy
23.25
Sc 3 C
1
Sc 3 P
9
Smiles
C1=C(OC=C1COP(=O)([O-])[O-])C=Oc1(C(=O)[H])oc([H])c([H])c1[H]
Zagreb
30
Chi 3 C
0.20412
Chi 3 P
2.05209
Chi V 0
3.62589
Chi V 1
1.91954
Chi V 2
1.13327
Kappa 1
5.14285
Kappa 2
2.34375
Kappa 3
1.18518
Mol Log P
1.0921
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
25.039
Chi 3 Ch
0
Dipole X
0.11176
Dipole Y
0.26251
Dipole Z
-0.00012
Iac Mean
1.49491
In Ch Ikey
HYBBIBNJHNGZAN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
34.35134.35104869
Suppress
0
Tcm Name
泽泻;苍术(茅苍术);水松;紫菜;山茱萸;孔石莼;罗勒;黄蒿;茵陈蒿;红车轴草;
Admet Bbb
-0.322
Chi V 3 C
0.06804
Chi V 3 P
0.65933
Es Sum D O
9.773
Es Sum T N
0
E Adj Equ
44.6558
E Adj Mag
64
Hba Count
2
Hbd Count
0
Iac Total
16.4441
Jurs Rasa
0.68174
Jurs Rncg
0.46818
Jurs Rncs
11.6382
Jurs Rpcg
0.50872
Jurs Rpcs
19.1678
Jurs Rpsa
0.31825
Jurs Sasa
230.28
Jurs Tasa
156.992
Jurs Tpsa
73.288
Num Atoms
7
Num Bonds
7
Num Rings
1
Shadow Xy
28.7137
Shadow Xz
20.602
Shadow Yz
13.5383
Shadow Nu
2.26636
Tcm Name2
ZE XIE;CANG ZHU;SHUI SONG;ZI CAI;SHAN ZHU YU;KONG SHI CHUN;LUO LE;HUANG HAO;YIN CHEN HAO;HONG CHE ZHOU CAO
V Adj Equ
42.2929
V Adj Mag
53.303
Mol2 Path
/TCM_database/2003_3d_all/3172.mol2
Reference
2, 6, 660
Chi V 3 Ch
0
Dipole Mag
0.28531
Es Sum Aa N
0
Es Sum Aa O
4.614
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
4.11806
Kappa 2 Am
1.59893
Kappa 3 Am
0.68157
Num Hdonors
0
Num Chains
1
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
4.736
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.375
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.666
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
-55.415
Jurs Dpsa 3
33.6568
Jurs Fnsa 1
0.62032
Jurs Fnsa 2
-0.41698
Jurs Fnsa 3
-0.10569
Jurs Fpsa 1
0.37967
Jurs Fpsa 2
0.12912
Jurs Fpsa 3
0.04046
Jurs Pnsa 1
142.848
Jurs Pnsa 2
-96.0212
Jurs Pnsa 3
-24.3374
Jurs Ppsa 1
87.4325
Jurs Ppsa 3
9.3194
Jurs Wnsa 1
32.8949
Jurs Wnsa 2
-22.1118
Jurs Wnsa 3
-5.60443
Jurs Wpsa 1
20.1339
Jurs Wpsa 3
2.14607
Num Pi Bonds
0
Tcm Name En
Oriental Waterplantain;Swordlike Atractylodes;Fragile Codium Frond;Laver;Asiatic Cornelian Cherry;Pertusate Ulva Frond;Basil;Virgate Wormwood;Capillary Wormwood;Red Clover
Admet Psa 2 D
29.855
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
0
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
2
Num H Donors
0
Admet Alog P98
0.984
Admet Ext Ppb
-7.7654
Drug Likeness
0.49
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
1
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
2
Num Fragments
1
Num Hydrogens
4
Num Ring Bonds
5
Organic Count
7
Rad Of Gyration
1.42382
Shadow Xyfrac
0.69705
Shadow Xzfrac
0.78632
Shadow Yzfrac
0.74485
Strain Energy
6.87
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
96.0211
Molecular Sasa
253.635
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.70582
Shadow Ylength
5.34566
Shadow Zlength
3.40008
Admet Bbb Level
2
Isomeric Smiles
C1=COC(=C1)C=O
Molecular Savol
227.034
Molecule Weight
96.09
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.38691
Admet Solubility
-1.325
Canonical Smiles
C1=COC(=C1)C=O
Herb Alias Names
FURFURALfuran-2-carbaldehyde98-01-12-FurancarboxaldehydeFuraldehydeFurfuraldehydeFural2-Formylfuran2-Furanaldehyde
Minimized Energy
16.38
Molecular Volume
69.62
Molecular Weight
0204.07 g/mol96.0841
Molecule Formula
C5H4O2
Num Macro Chains
0
Molecular Formula
C5H4O2C6H5O6P-2
Molecular Formula
C5H4O2
Num Rotatable Bonds
1
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
7
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
60.2293
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.943
Admet Ext Hepatotoxic
-4.91249
Admet Unknown Alog P98
0
Molecular Surface Area
103.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
30.21
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.237
Admet Ext Ppb Applicability#Md
8.44905
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.03119
Admet Ext Ppb Applicability#Mdpvalue
0.999794
Molecular Fractional Polar Surface Area
0.291
Admet Ext Hepatotoxic Applicability#Md
7.25741
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.379479
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.987572