Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Reference: 1Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23844
- Core Entity Id
- 29687
- Source Entity Count
- 1
- Preferred Name
- Kojic acid
- Name En
- Pubchem Id
- 3840
- Smiles Canonical
- O=c1cc(CO)occ1O
- Molecular Formula
- C6H6O4
- Molecular Weight
- 142.1100
- Inchikey
- BEJNERDRQOWKJM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
- Isomeric Smiles
- C1=C(OC=C(C1=O)O)CO
- Cas Id
- Ob Score
- Mol Logp
- -0.1623
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5710
- Polar Surface Area
- 66.7500
- Molecular Volume
- 102.2100
- Alogp
- -1.1110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kojic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kojic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kojic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kojic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
酱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Soy Sauce
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Hydroxymethyl-5-hydroxy-gamma-pyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxymethyl-5-hydroxy-gamma-pyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-2-(hydroxymethyl)-4-pyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-2-(hydroxymethyl)-4-pyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-(hydroxymethyl)pyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-(hydroxymethyl)pyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
501-30-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
501-30-4
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00006580
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00006580
Role
alias
Source
itcmdb_public
Preferred
No
Name
acido kojico
Role
alias
Source
HERB_v2
Preferred
No
Name
acido kojico
Role
alias
Source
itcmdb_public
Preferred
No
Name
kojic acid;KOJ
Role
preferred
Source
TCMBank
Preferred
Yes
Name
123712-78-7
Role
alias
Source
TCMBank
Preferred
No
Name
2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-02-00516 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-2-hydroxymethyl-4-pyrone
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-2-hydroxymethyl-4H-4-pyranone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(hydroxymethyl)-4-pyranone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-methylol-pyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
60890_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000622
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-02549
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS009875
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0120895
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003288
Role
alias
Source
TCMBank
Preferred
No
Name
C14516
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4131
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:43572
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000923
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-922-4
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000923
Role
alias
Source
TCMBank
Preferred
No
Name
K3125_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000923
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000671
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003239
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005807
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002508
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001002
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000671
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxm0_000388
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017325-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142361-01
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000923
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 1942
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_038773
Role
alias
Source
TCMBank
Preferred
No
Name
PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)
Role
alias
Source
TCMBank
Preferred
No
Name
SBB005397
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000171
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001875
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001828
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001704
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000571
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001085
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000191
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00261
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T6O DVJ B1Q EQ
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00031978
Role
alias
Source
TCMBank
Preferred
No
Name
kojicacid
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio.78-comp13
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
酱JIANGSoy Sauce2-Hydroxymethyl-5-hydroxy-gamma-pyrone4H-PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)-5-Hydroxy-2-(hydroxymethyl)-4-pyrone5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one5-hydroxy-2-(hydroxymethyl)pyran-4-one501-30-4MFCD00006580acido kojicokojic acid;KOJ123712-78-72-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one5-18-02-00516 (Beilstein Handbook Reference)5-Hydroxy-2-hydroxymethyl-4-pyrone5-Hydroxy-2-hydroxymethyl-4H-4-pyranone5-hydroxy-2-(hydroxymethyl)-4-pyranone5-hydroxy-2-methylol-pyran-4-one60890_FLUKAACon1_000622AI3-02549AIDS009875BRN 0120895BSPBio_003288C14516CCRIS 4131CHEBI:43572DivK1c_000923EINECS 207-922-4IDI1_000923K3125_SIGMAKBio1_000923KBio2_000671KBio2_003239KBio2_005807KBio3_002508KBioGR_001002KBioSS_000671MEGxm0_000388NCGC00017325-01NCGC00142361-01NINDS_000923NSC 1942Oprea1_038773PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)SBB005397SMP1_000171SPBio_001875Spectrum2_001828Spectrum3_001704Spectrum4_000571Spectrum5_001085Spectrum_000191TNP00261WLN: T6O DVJ B1Q EQZINC00031978kojicacidnchembio.78-comp13
Cross References
Trusted external identifiers retained for this final record.
Cas
123712-78-7
Hit
C0168
Herb
HBIN032235HBIN032234
Npass
NPC116366
Tcmid
1224831407
Tcmsp
MOL005131
Sym Map
SMIT24933SMIT06932
Pub Chem
3840
Tcmbank
TCMBANKIN056309TCMBANKIN058097
Itcmdb Generated
ITX-INGREDIENT-811157DC6CA0ITX-INGREDIENT-87560F70132A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32192
Jx
2.58561
Jy
2.79242
Bic
0.89771
Cic
-0.00001
Phi
1.95811
Sic
1
Log D
-1.241
Sc 0
10
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
-1.111
Chi 0
7.56047
Chi 1
4.73638
Chi 2
4.04189
In Ch I
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
Mol Wt
142.11
Pmi X
27.369
Energy
5.75
Sc 3 C
3
Sc 3 P
15
Smiles
C1(O[H])=C([H])OC(C([H])([H])O[H])=C([H])C1=O
Zagreb
46
Chi 3 C
0.67552
Chi 3 P
3.28412
Chi V 0
5.07273
Chi V 1
2.65336
Chi V 2
1.75395
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
1.99111
Mol Log P
-0.1623
Sc 3 Ch
0
Version
v2
Alog P Mr
34.785
Chi 3 Ch
0
Dipole X
0.58092
Dipole Y
-1.19692
Dipole Z
-0.0004
Iac Mean
1.56127
In Ch Ikey
BEJNERDRQOWKJM-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
酱
Admet Bbb
-1.571
Chi V 3 C
0.2068
Chi V 3 P
1.0223
Es Sum D O
10.577
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
2
Hbd Count
2
Iac Total
24.9804
Jurs Rasa
0.39854
Jurs Rncg
0.28874
Jurs Rncs
13.8602
Jurs Rpcg
0.33694
Jurs Rpcs
2.44143
Jurs Rpsa
0.60145
Jurs Sasa
279.979
Jurs Tasa
111.585
Jurs Tpsa
168.394
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
39.6906
Shadow Xz
24.9235
Shadow Yz
17.5981
Shadow Nu
2.73049
Tcm Name2
JIANG
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/4718.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.33044
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
17.089
Es Sum Ss O
4.587
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.14074
Kappa 2 Am
2.74217
Kappa 3 Am
1.51395
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.933
Es Sum Dss C
-0.852
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
-42.3169
Jurs Dpsa 3
65.1653
Jurs Fnsa 1
0.57557
Jurs Fnsa 2
-0.7765
Jurs Fnsa 3
-0.19664
Jurs Fpsa 1
0.42442
Jurs Fpsa 2
0.26757
Jurs Fpsa 3
0.03611
Jurs Pnsa 1
161.148
Jurs Pnsa 2
-217.401
Jurs Pnsa 3
-55.0539
Jurs Ppsa 1
118.831
Jurs Ppsa 3
10.1114
Jurs Wnsa 1
45.118
Jurs Wnsa 2
-60.8676
Jurs Wnsa 3
-15.4139
Jurs Wpsa 1
33.2701
Jurs Wpsa 3
2.83096
Num Pi Bonds
0
Tcm Name En
Soy Sauce
Admet Psa 2 D
67.861
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.338
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
4
Num H Donors
2
Admet Alog P98
-1.111
Admet Ext Ppb
-10.3524
Drug Likeness
0.571
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
3
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
4
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.71086
Shadow Xyfrac
0.63704
Shadow Xzfrac
0.78959
Shadow Yzfrac
0.77124
Strain Energy
5.54
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
142.027
Molecular Sasa
292.166
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.28371
Shadow Ylength
6.71112
Shadow Zlength
3.40001
Admet Bbb Level
3
Isomeric Smiles
C1=C(OC=C(C1=O)O)CO
Molecular Savol
259.666
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.24169
Admet Solubility
0.918
Canonical Smiles
C1=C(OC=C(C1=O)O)CO
Herb Alias Names
501-30-45-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one5-Hydroxy-2-(hydroxymethyl)-4-pyrone5-hydroxy-2-(hydroxymethyl)pyran-4-one4H-PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)-5-Hydroxy-2-hydroxymethyl-4-pyroneacido kojico2-Hydroxymethyl-5-hydroxy-gamma-pyroneMFCD00006580
Minimized Energy
0.21
Molecular Volume
102.21
Molecular Weight
142.109
Num Macro Chains
0
Molecular Formula
C6H6O4
Molecular Formula
C6H6O4
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.214
Admet Ext Hepatotoxic
-1.86648
Admet Unknown Alog P98
0
Molecular Surface Area
140.23
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.412
Admet Ext Ppb Applicability#Md
9.96419
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.71715
Admet Ext Ppb Applicability#Mdpvalue
0.912717
Molecular Fractional Polar Surface Area
0.476
Admet Ext Hepatotoxic Applicability#Md
9.71959
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.173076
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.158025