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Herb: 3Ingredient: 1Target: 2Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6223
- Core Entity Id
- 10098
- Source Entity Count
- 1
- Preferred Name
- 4-methylolfurfural
- Name En
- Pubchem Id
- 5318289
- Smiles Canonical
- C1=C(OC=C1CO)C=O
- Molecular Formula
- C6H6O3
- Molecular Weight
- 126.1110
- Inchikey
- GYQBROOJXNICMZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H6O3/c7-2-5-1-6(3-8)9-4-5/h1,3-4,7H,2H2
- Isomeric Smiles
- C1=C(OC=C1CO)C=O
- Cas Id
- 158360-01-1
- Ob Score
- 70.8876
- 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
- 94.6600
- Alogp
- 0.3800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Methylolfurfural
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-methylolfurfural
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-methylolfurfural
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
158360-01-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
158360-01-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Furancarboxaldehyde, 4-(hydroxymethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Furancarboxaldehyde, 4-(hydroxymethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(Hydroxymethyl)-2-furancarboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(Hydroxymethyl)-2-furancarboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(Hydroxymethyl)furfural
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(hydroxymethyl)furan-2-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(hydroxymethyl)furan-2-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxymethylfurfural
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS015856400
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS015856400
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80415739
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80415739
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD14584441
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD14584441
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL934450
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL934450
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxymethyl-2-furaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-hydroxymethyl-2-furaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-(hydroxymethyl)-2-furancarboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
158360-01-12-Furancarboxaldehyde, 4-(hydroxymethyl)-4-(Hydroxymethyl)-2-furancarboxaldehyde4-(Hydroxymethyl)furfural4-(hydroxymethyl)furan-2-carbaldehyde4-HydroxymethylfurfuralAKOS015856400DTXSID80415739MFCD14584441SCHEMBL9344504-Hydroxymethyl-2-furaldehyde
Cross References
Trusted external identifiers retained for this final record.
Cas
158360-01-1
Herb
HBIN010711HBIN010553
Npass
NPC311211
Tcmid
10493
Tcmsp
MOL009753
Sym Map
SMIT10839
Tcm Id
24358
Pub Chem
5318289
Tcmbank
TCMBANKIN050994TCMBANKIN058098
Etcm Ingredient
4-Hydroxymethyl-2-furaldehyde
Itcmdb Generated
ITX-INGREDIENT-8F43E640ADA5ITX-INGREDIENT-9D9C8333748A
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9477
Jx
2.71822
Jy
2.90345
Bic
0.80895
Cic
0.22222
Phi
1.64832
Sic
0.92989
Log D
0.38
Sc 0
9
Sc 1
9
Sc 2
11
Type
Other ingredients
Alog P
0.38
Chi 0
6.69023
Chi 1
4.3637
Chi 2
3.36159
In Ch I
InChI=1S/C6H6O3/c7-2-5-1-6(3-8)9-4-5/h1,3-4,7H,2H2
Mol Wt
126.111
Pmi X
13.8866
Cas Id
158360-01-1
Energy
24.44
Sc 3 C
2
Sc 3 P
13
Smiles
C1=C(OC=C1CO)C=Oc1([H])c(C([H])([H])O[H])c([H])c(C(=O)[H])o1
Zagreb
40
Chi 3 C
0.40824
Chi 3 P
2.80453
Chi V 0
4.70286
Chi V 1
2.50001
Chi V 2
1.63328
Kappa 1
7.11111
Kappa 2
3.23966
Kappa 3
1.70414
Mol Log P
0.5844
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
31.855
Chi 3 Ch
0
Dipole X
-2.48791
Dipole Y
-2.13137
Dipole Z
0.00039
Iac Mean
1.52192
In Ch Ikey
GYQBROOJXNICMZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
70.8875554570.888
Suppress
0
Tcm Name
糙苏
Admet Bbb
-0.838
Chi V 3 C
0.18589
Chi V 3 P
0.97276
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
0.5579
Jurs Rncg
0.3832
Jurs Rncs
18.3124
Jurs Rpcg
0.41221
Jurs Rpcs
15.1333
Jurs Rpsa
0.44209
Jurs Sasa
271.441
Jurs Tasa
151.437
Jurs Tpsa
120.004
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
36.713
Shadow Xz
25.8902
Shadow Yz
14.6261
Shadow Nu
2.82062
Tcm Name2
CAO SU
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/4120.mol2
Reference
672
Chi V 3 Ch
0
Dipole Mag
3.27603
Es Sum Aa N
0
Es Sum Aa O
4.676
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.47
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
2.843
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.871
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
-23.6347
Jurs Dpsa 3
52.9479
Jurs Fnsa 1
0.54353
Jurs Fnsa 2
-0.55542
Jurs Fnsa 3
-0.15129
Jurs Fpsa 1
0.45646
Jurs Fpsa 2
0.1916
Jurs Fpsa 3
0.04377
Jurs Pnsa 1
147.538
Jurs Pnsa 2
-150.762
Jurs Pnsa 3
-41.0653
Jurs Ppsa 1
123.903
Jurs Ppsa 3
11.8826
Jurs Wnsa 1
40.0477
Jurs Wnsa 2
-40.9229
Jurs Wnsa 3
-11.1468
Jurs Wpsa 1
33.6323
Jurs Wpsa 3
3.22541
Num Pi Bonds
0
Tcm Name En
Jerusalemsage
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
-0.086
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
0.38
Admet Ext Ppb
-6.96437
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
1.69987
Shadow Xyfrac
0.67169
Shadow Xzfrac
0.79398
Shadow Yzfrac
0.75478
Strain Energy
6.98
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
9.59037
Shadow Ylength
5.69917
Shadow Zlength
3.40008
Admet Bbb Level
3
Isomeric Smiles
C1=C(OC=C1CO)C=O
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
-5.41855
Admet Solubility
-0.453
Canonical Smiles
C1=C(OC=C1CO)C=O
Herb Alias Names
158360-01-14-(hydroxymethyl)furan-2-carbaldehyde4-(Hydroxymethyl)-2-furancarboxaldehyde2-Furancarboxaldehyde, 4-(hydroxymethyl)-4-HydroxymethylfurfuralMFCD145844414-(Hydroxymethyl)furfuralSCHEMBL934450DTXSID80415739AKOS015856400
Minimized Energy
17.46
Molecular Weight
126.030
Molecular Volume
94.66
Molecular Weight
126.11126.11 g/mol
Num Macro Chains
0
Molecular Formula
C6H6O3
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
-0.868
Admet Ext Hepatotoxic
-4.68168
Admet Unknown Alog P98
0
Molecular Surface Area
134.83
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
7.95104
Fda Maximum Daily Dose (Fdamdd)
0.053
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.7297
Admet Ext Ppb Applicability#Mdpvalue
0.999991
Molecular Fractional Polar Surface Area
0.374
Admet Ext Hepatotoxic Applicability#Md
8.6864
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000574
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.615968
Quantitative Estimate Of Drug Likeness（Qed）
0.590