Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21549
- Core Entity Id
- 27138
- Source Entity Count
- 1
- Preferred Name
- Hmf
- Name En
- Pubchem Id
- 237332
- Smiles Canonical
- C1=C(OC(=C1)C=O)CO
- Molecular Formula
- C6H6O3
- Molecular Weight
- 126.1110
- Inchikey
- NOEGNKMFWQHSLB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
- Isomeric Smiles
- C1=C(OC(=C1)C=O)CO
- Cas Id
- 76330-16-0
- Ob Score
- 45.0660
- Mol Logp
- 0.5844
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5900
- Polar Surface Area
- 50.4400
- Molecular Volume
- 93.9800
- Alogp
- 0.4580
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hmf
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hmf
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hmf
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-(Hydroxymethyl)-2-furfural
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(Hydroxymethyl)-2-furfural
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(Hydroxymethyl)furfural
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(hydroxymethyl)furan-2-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(hydroxymethyl)furan-2-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-HYDROXYMETHYLFURFURAL
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxymethyl-2-furaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxymethyl-2-furaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxymethylfuraldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxymethylfuraldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Oxymethylfurfurole
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Oxymethylfurfurole
Role
alias
Source
itcmdb_public
Preferred
No
Name
67-47-0
Role
alias
Source
HERB_v2
Preferred
No
Name
67-47-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxymethylfurfural
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroxymethylfurfural
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxymethyl Furaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-Hydroxymethyl furaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
北苍术
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI CANG ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Atractylodes
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5-hydroxymethyl-2-furancarboxaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
威灵仙; 泽泻; 广霍香; 党蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Clematis chinensis; Codonopsis pilosula
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Clematis Root; Alisma orientalis; Pogostemon cablin; Codonopsis pilosula
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5-(hydroxymethyl)-2-furaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxymethyl-furaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxymethylfurfural
Role
alias
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26); 4.利水渗湿药(27-27); 16.化湿药(9-9); 13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal; dampness-resolving medicinal; tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13); 1.利水消肿药(11-11); 1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal; water-draining and swelling-dispersing medicinal; qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
5- Hydroxymethylfurfural
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-hydroxymethyl furfural
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-hydroxymethyl-furfural
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
山茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cornus officinalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.固精缩尿止带药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
secure essence, reduce urination and check vaginal discharge
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
熟地黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Rehmannia glutinosa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5-hydroxymethyl-2-fural
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
5-HMF
Role
preferred
Source
TCMBank
Preferred
Yes
Name
知母;地黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Anemarrhena asphodeloides;Rehmannia glutinosa
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
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
2-Furaldehyde, 5-(hydroxymethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Furancarboxaldehyde, 5-(hydroxymethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxymethyl-5-furfural
Role
alias
Source
TCMBank
Preferred
No
Name
5-(Hyddroxymethyl)furfurole
Role
alias
Source
TCMBank
Preferred
No
Name
5-(Hydroxymethyl)-2-furancarbonal
Role
alias
Source
TCMBank
Preferred
No
Name
5-(Hydroxymethyl)-2-furancarboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
5-(Hydroxymethyl)-2-furfuraldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-01-00130 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxymethyl-2-formylfuran
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxymethylfuran-2-aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
5-methylolfurfural
Role
alias
Source
TCMBank
Preferred
No
Name
55690_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
76330-16-0
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0110889
Role
alias
Source
TCMBank
Preferred
No
Name
C11101
Role
alias
Source
TCMBank
Preferred
No
Name
CBiol_000485
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3160
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-654-9
Role
alias
Source
TCMBank
Preferred
No
Name
H40807_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroxymethylfurfuralaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroxymethylfurfuraldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroxymethylfurfurole
Role
alias
Source
TCMBank
Preferred
No
Name
ICCB3_000133
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091513-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC40738
Role
alias
Source
TCMBank
Preferred
No
Name
SBB004259
Role
alias
Source
TCMBank
Preferred
No
Name
W501808_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00900788
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-(Hydroxymethyl)-2-furfural5-(Hydroxymethyl)furfural5-(hydroxymethyl)furan-2-carbaldehyde5-HYDROXYMETHYLFURFURAL5-Hydroxymethyl-2-furaldehyde5-Hydroxymethylfuraldehyde5-Oxymethylfurfurole67-47-0Hydroxymethylfurfural5-Hydroxymethyl Furaldehyde北苍术BEI CANG ZHUChinese Atractylodes5-hydroxymethyl-2-furancarboxaldehyde威灵仙; 泽泻; 广霍香; 党蔘Clematis chinensis; Codonopsis pilosulaChinese Clematis Root; Alisma orientalis; Pogostemon cablin; Codonopsis pilosula5-(hydroxymethyl)-2-furaldehyde5-hydroxymethyl-furaldehyde15.祛风湿药(23-26); 4.利水渗湿药(27-27); 16.化湿药(9-9); 13.补虚药(60-62)wind-dampness dispelling medicinal; dampness-resolving medicinal; tonifying and replenishing medicinal1.祛风湿散寒药(13-13); 1.利水消肿药(11-11); 1.补气药(15-15)wind-dampness dispelling and cold dispersing medicinal; water-draining and swelling-dispersing medicinal; qi-tonifying medicinal5- Hydroxymethylfurfural5-hydroxymethyl furfural5-hydroxymethyl-furfural山茱萸Cornus officinalis14.收涩药(17-17)astringent medicinal3.固精缩尿止带药(6-6)secure essence, reduce urination and check vaginal discharge熟地黄Rehmannia glutinosa5-hydroxymethyl-2-fural13.补虚药(60-62)tonifying and replenishing medicinal3.补血药 (6-7)blood-tonifying medicinal5-HMF知母;地黄Anemarrhena asphodeloides;Rehmannia glutinosa2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal2-Furaldehyde, 5-(hydroxymethyl)-2-Furancarboxaldehyde, 5-(hydroxymethyl)-2-Hydroxymethyl-5-furfural5-(Hyddroxymethyl)furfurole5-(Hydroxymethyl)-2-furancarbonal5-(Hydroxymethyl)-2-furancarboxaldehyde5-(Hydroxymethyl)-2-furfuraldehyde5-18-01-00130 (Beilstein Handbook Reference)5-Hydroxymethyl-2-formylfuran5-Hydroxymethylfuran-2-aldehyde5-methylolfurfural55690_FLUKA76330-16-0BRN 0110889C11101CBiol_000485CCRIS 3160EINECS 200-654-9H40807_ALDRICHHydroxymethylfurfuralaldehydeHydroxymethylfurfuraldehydeHydroxymethylfurfuroleICCB3_000133InChI=1/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4HNCGC00091513-01NSC40738SBB004259W501808_ALDRICHZINC00900788
Cross References
Trusted external identifiers retained for this final record.
Cas
76330-16-0
Herb
HBIN029444HBIN005636HBIN011563HBIN011699HBIN011700HBIN011708HBIN011709
Npass
NPC107482
Tcmid
104923288432885328883397234507381013882538996395944073940740
Tcmsp
MOL000748
Sym Map
SMIT03279SMIT15889SMIT21678
Pub Chem
237332
Tcmbank
TCMBANKIN052074TCMBANKIN052975TCMBANKIN020967TCMBANKIN052410TCMBANKIN054185TCMBANKIN058094
Etcm Ingredient
5-hydroxymethyl-furfural
Itcmdb Generated
ITX-INGREDIENT-D4D08A3A0101ITX-INGREDIENT-6E821EE51049ITX-INGREDIENT-380F967C07BEITX-INGREDIENT-4F87A38E7664ITX-INGREDIENT-8C4B1ED0AA19ITX-INGREDIENT-39C1BE3D877FITX-INGREDIENT-4E41E45AF38D
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9477
Jx
2.71147
Jy
2.90565
Bic
0.80895
Cic
0.22222
Phi
1.64832
Sic
0.92989
Log D
0.458
Sc 0
9
Sc 1
9
Sc 2
11
Type
Other ingredients
Alog P
0.458
Chi 0
6.69023
Chi 1
4.3637
Chi 2
3.36159
In Ch I
InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
Mol Wt
126.111
Pmi X
14.822
Cas Id
76330-16-0
Energy
24.62
Sc 3 C
2
Sc 3 P
13
Smiles
c1([H])c(C([H])=O)oc(C([H])([H])O[H])c1[H]
Zagreb
40
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
2.80453
Chi V 0
4.70286
Chi V 1
2.51309
Chi V 2
1.58004
C Count
6
Kappa 1
7.11111
Kappa 2
3.23966
Kappa 3
1.70414
Mol Log P
0.5844
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
31.583
Chi 3 Ch
0
Dipole X
2.21319
Dipole Y
0.32003
Dipole Z
-0.00036
Iac Mean
1.52192
In Ch Ikey
NOEGNKMFWQHSLB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
45.06645.06610249
Suppress
0
Tcm Name
北苍术
Admet Bbb
-0.814
Chi V 3 C
0.15137
Chi V 3 P
0.95442
Es Sum D O
9.96
Es Sum T N
0
E Adj Equ
68.3444
E Adj Mag
98.1075
Hba Count
2
Hbd Count
1
Iac Total
22.8289
Jurs Rasa
0.57626
Jurs Rncg
0.37102
Jurs Rncs
18.923
Jurs Rpcg
0.3685
Jurs Rpcs
13.8847
Jurs Rpsa
0.42373
Jurs Sasa
274.105
Jurs Tasa
157.958
Jurs Tpsa
116.146
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
36.8472
Shadow Xz
25.3016
Shadow Yz
15.4173
Shadow Nu
2.74715
Tcm Name2
BEI CANG ZHU
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/4121.mol2
Reference
2, 2510, 4642, 5508
Chi V 3 Ch
0
Dipole Mag
2.23621
Es Sum Aa N
0
Es Sum Aa O
4.763
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.436
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.03642
Kappa 2 Am
2.45756
Kappa 3 Am
1.1744
Num Hdonors
1
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
3.071
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.663
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.596
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
-91.0277
Jurs Dpsa 3
52.7502
Jurs Fnsa 1
0.66604
Jurs Fnsa 2
-0.69929
Jurs Fnsa 3
-0.15037
Jurs Fpsa 1
0.33395
Jurs Fpsa 2
0.1568
Jurs Fpsa 3
0.04208
Jurs Pnsa 1
182.566
Jurs Pnsa 2
-191.676
Jurs Pnsa 3
-41.2148
Jurs Ppsa 1
91.5384
Jurs Ppsa 3
11.5355
Jurs Wnsa 1
50.0422
Jurs Wnsa 2
-52.5393
Jurs Wnsa 3
-11.2972
Jurs Wpsa 1
25.0911
Jurs Wpsa 3
3.16192
Num Pi Bonds
0
Tcm Name En
Chinese Atractylodes
Level1 Name
15.祛风湿药(23-26); 4.利水渗湿药(27-27); 16.化湿药(9-9); 13.补虚药(60-62)
Level2 Name
1.祛风湿散寒药(13-13); 1.利水消肿药(11-11); 1.补气药(15-15)
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
-0.159
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
0.458
Admet Ext Ppb
-6.5935
Drug Likeness
0.59
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
3
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
5
Organic Count
9
Rad Of Gyration
1.68398
Shadow Xyfrac
0.67021
Shadow Xzfrac
0.79669
Shadow Yzfrac
0.77037
Strain Energy
7.42
Es Count Ss Ch2
1
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
126.032
Molecular Sasa
288.05
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.34051
Shadow Ylength
5.886
Shadow Zlength
3.40006
Level1 Name En
wind-dampness dispelling medicinal; dampness-resolving medicinal; tonifying and replenishing medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal; water-draining and swelling-dispersing medicinal; qi-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=C(OC(=C1)C=O)CO
Molecular Savol
256.678
Molecule Weight
126.12
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.7906
Admet Solubility
-0.523
Canonical Smiles
C1=C(OC(=C1)C=O)CO
Herb Alias Names
5-HYDROXYMETHYLFURFURAL67-47-05-Hydroxymethyl-2-furaldehyde5-(hydroxymethyl)furan-2-carbaldehyde5-(Hydroxymethyl)furfural5-(Hydroxymethyl)-2-furaldehydeHydroxymethylfurfural5-(Hydroxymethyl)-2-furfural5-Oxymethylfurfurole5-Hydroxymethylfuraldehyde
Minimized Energy
17.2
Molecular Weight
127.060
Molecular Volume
93.98
Molecular Weight
126.11
Molecule Formula
C6H6O3
Num Macro Chains
0
Molecular Formula
C6H9NO2
Molecular Formula
C6H6O3
Molecular Formula
C6H6O3
Num Rotatable Bonds
2
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
95.7308
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.844
Admet Ext Hepatotoxic
-2.81993
Admet Unknown Alog P98
0
Molecular Surface Area
134.16
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
0.332
Admet Ext Ppb Applicability#Md
7.23059
Fda Maximum Daily Dose (Fdamdd)
0.017
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.6971
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.375
Admet Ext Hepatotoxic Applicability#Md
7.73725
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.038217
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.941471
Quantitative Estimate Of Drug Likeness（Qed）
0.597