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Herb: 12Ingredient: 1Target: 2Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7123
- Core Entity Id
- 11099
- Source Entity Count
- 1
- Preferred Name
- 5-methylfurfural
- Name En
- Pubchem Id
- 12097
- Smiles Canonical
- CC1=CC=C(O1)C=O
- Molecular Formula
- C6H6O2
- Molecular Weight
- 110.1120
- Inchikey
- OUDFNZMQXZILJD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
- Isomeric Smiles
- CC1=CC=C(O1)C=O
- Cas Id
- 620-02-0
- Ob Score
- 43.9198
- Mol Logp
- 1.4005
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5110
- Polar Surface Area
- 30.2100
- Molecular Volume
- 87.1200
- Alogp
- 1.1300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Methylfurfural
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-methylfurfural
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-methylfurfural
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-Furancarboxaldehyde, 5-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Furancarboxaldehyde, 5-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methyl furfural
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methyl furfural
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methyl-2-furaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methyl-2-furaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methyl-2-furancarboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methyl-2-furancarboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methyl-2-furfural
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methyl-2-furfural
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methylfuran-2-al
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methylfuran-2-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methylfuran-2-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methylfuran-2-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methylfurfuraldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methylfurfuraldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
620-02-0
Role
alias
Source
HERB_v2
Preferred
No
Name
620-02-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methyl- 2-furancarboxaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
陈皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pericarpium Citri Reticulatae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
Alpha-Methylfurfural
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
alpha-Methylfurfural
Role
preferred
Source
TCMBank
Preferred
Yes
Name
FragiIe Codium Frond
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5-METHYLFURFURAL;5-methyl-2-furfural;2- Furancarboxaldehyde, 5- methyl-;alpha-methylfurfural;5-methyl-furfural
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2-Furancarboxaldehyde, 5-methyl-5-Methyl furfural5-Methyl-2-furaldehyde5-Methyl-2-furancarboxaldehyde5-Methyl-2-furfural5-Methylfuran-2-al5-Methylfuran-2-carbaldehyde5-Methylfurfuraldehyde620-02-05-methyl- 2-furancarboxaldehyde陈皮Pericarpium Citri Reticulatae5.理气药(22-22)qi-regulating medicinalAlpha-MethylfurfuralFragiIe Codium Frond5-METHYLFURFURAL;5-methyl-2-furfural;2- Furancarboxaldehyde, 5- methyl-;alpha-methylfurfural;5-methyl-furfural
Cross References
Trusted external identifiers retained for this final record.
Cas
620-02-0
Herb
HBIN011806HBIN005638HBIN011787HBIN011807HBIN015605
Npass
NPC219969
Tcmid
144433162336901392154029640501
Tcmsp
MOL004119
Sym Map
SMIT06089SMIT19364
Tcm Id
7653
Pub Chem
12097
Tcmbank
TCMBANKIN008040TCMBANKIN033887TCMBANKIN059915
Itcmdb Generated
ITX-INGREDIENT-454411D25848ITX-INGREDIENT-3C7F95C8F050
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.75
Jx
2.85911
Jy
3.0411
Bic
0.78046
Cic
0.25
Phi
1.15888
Sic
0.91666
Log D
1.13
Sc 0
8
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
1.13
Chi 0
5.98312
Chi 1
3.82569
Chi 2
3.19249
In Ch I
InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
Mol Wt
110.112
Pmi X
9.25601
Cas Id
620-02-0
Energy
24.28
Sc 3 C
2
Sc 3 P
11
Smiles
o1c(C([H])([H])[H])c([H])c([H])c1C([H])=O
Zagreb
36
37 Flag
37
Chi 3 C
0.49279
Chi 3 P
2.38076
Chi V 0
4.54854
Chi V 1
2.3433
Chi V 2
1.56626
C Count
6
Kappa 1
6.125
Kappa 2
2.51999
Kappa 3
1.4876
Mol Log P
1.40052
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
29.88
Chi 3 Ch
0
Dipole X
0.2406
Dipole Y
-0.0523
Dipole Z
-6e-05
Iac Mean
1.44881
In Ch Ikey
OUDFNZMQXZILJD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
43.9197642243.92
Suppress
0
Tcm Name
陈皮
Admet Bbb
-0.277
Chi V 3 C
0.18589
Chi V 3 P
0.8773
Es Sum D O
9.926
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
2
Hbd Count
0
Iac Total
20.2834
Jurs Rasa
0.72837
Jurs Rncg
0.45613
Jurs Rncs
10.2634
Jurs Rpcg
0.49321
Jurs Rpcs
18.7024
Jurs Rpsa
0.27162
Jurs Sasa
257.981
Jurs Tasa
187.907
Jurs Tpsa
70.0736
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
33.1994
Shadow Xz
24.9883
Shadow Yz
13.6075
Shadow Nu
2.69541
Tcm Name2
SHUI SONG
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/5.理气药(22-22)/陈皮/structure/5-methyl- 2-furancarboxaldehyde.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.24622
Es Sum Aa N
0
Es Sum Aa O
4.864
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
5.09388
Kappa 2 Am
1.82004
Kappa 3 Am
0.9776
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
3.394
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.161
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.687
Es Sum Dss C
0
Es Sum S Ch3
1.798
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-153.642
Jurs Dpsa 3
32.0573
Jurs Fnsa 1
0.79777
Jurs Fnsa 2
-0.5451
Jurs Fnsa 3
-0.09402
Jurs Fpsa 1
0.20222
Jurs Fpsa 2
0.07094
Jurs Fpsa 3
0.03025
Jurs Pnsa 1
205.811
Jurs Pnsa 2
-140.625
Jurs Pnsa 3
-24.2528
Jurs Ppsa 1
52.1697
Jurs Ppsa 3
7.80446
Jurs Wnsa 1
53.0954
Jurs Wnsa 2
-36.2786
Jurs Wnsa 3
-6.25677
Jurs Wpsa 1
13.4588
Jurs Wpsa 3
2.0134
Num Pi Bonds
0
Tcm Name En
Pericarpium Citri Reticulatae
Level1 Name
5.理气药(22-22)
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
1.13
Admet Ext Ppb
-4.23505
Drug Likeness
0.511
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
1
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
6
Num Ring Bonds
5
Organic Count
8
Rad Of Gyration
1.49465
Shadow Xyfrac
0.67793
Shadow Xzfrac
0.80193
Shadow Yzfrac
0.74897
Strain Energy
6.94
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
110.037
Molecular Sasa
273.131
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.16457
Shadow Ylength
5.34352
Shadow Zlength
3.40005
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
2
Isomeric Smiles
CC1=CC=C(O1)C=O
Molecular Savol
242.946
Molecule Weight
110.12
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.71997
Admet Solubility
-1.577
Canonical Smiles
CC1=CC=C(O1)C=O
Herb Alias Names
620-02-05-Methylfuran-2-carbaldehyde5-Methyl-2-furaldehyde5-Methyl furfural5-Methyl-2-furfural2-Furancarboxaldehyde, 5-methyl-5-Methyl-2-furancarboxaldehyde5-Methylfuran-2-al5-Methylfurfuraldehyde
Minimized Energy
17.34
Molecular Volume
87.12
Molecular Weight
110.111
Num Macro Chains
0
Molecular Formula
C6H6O2
Molecular Formula
C6H6O2
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
60.2293
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.393
Admet Ext Hepatotoxic
-3.09508
Admet Unknown Alog P98
0
Molecular Surface Area
124.42
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
0.22
Admet Ext Ppb Applicability#Md
7.4681
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.67143
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.242
Admet Ext Hepatotoxic Applicability#Md
8.38348
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.183738
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.755551