Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 1Reference: 7Target: 12Links: 32
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36409
- Core Entity Id
- 43662
- Source Entity Count
- 1
- Preferred Name
- Vetol
- Name En
- Pubchem Id
- 8369
- Smiles Canonical
- CC1=C(C(=O)C=CO1)O
- Molecular Formula
- C6H6O3
- Molecular Weight
- 126.1110
- Inchikey
- XPCTZQVDEJYUGT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
- Isomeric Smiles
- CC1=C(C(=O)C=CO1)O
- Cas Id
- 118-71-8
- Ob Score
- 53.2290
- Mol Logp
- 0.6538
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5550
- Polar Surface Area
- 46.5300
- Molecular Volume
- 95.3500
- Alogp
- -0.2220
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vetol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vetol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vetol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vetol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
118-71-8
Role
alias
Source
HERB_v2
Preferred
No
Name
118-71-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-2-methyl-4-pyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-2-methyl-4-pyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-2-methyl-4H-pyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-2-methyl-4H-pyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Larixic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Larixic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Larixinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Larixinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
MALTOL
Role
alias
Source
HERB_v2
Preferred
No
Name
MALTOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Palatone
Role
alias
Source
HERB_v2
Preferred
No
Name
Palatone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Talmon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Talmon
Role
alias
Source
HERB_v2
Preferred
No
Name
Veltol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Veltol
Role
alias
Source
HERB_v2
Preferred
No
Name
Maltol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
人蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Panax ginseng
Role
TCM_name_en
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
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
118-71-83-Hydroxy-2-methyl-4-pyrone3-Hydroxy-2-methyl-4H-pyran-4-oneLarixic acidLarixinic acidMALTOLPalatoneTalmonVeltol人蔘Panax ginseng13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
118-71-8
Herb
HBIN047879
Npass
NPC158853
Tcmid
1344536020
Tcmsp
MOL003518
Sym Map
SMIT05577SMIT25299
Pub Chem
8369
Tcmbank
TCMBANKIN059690TCMBANKIN027291
Etcm Ingredient
Maltol
Itcmdb Generated
ITX-INGREDIENT-20109AE87F8FITX-INGREDIENT-893E97A38D3BITX-INGREDIENT-D5A613E1F191
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9477
Jx
2.76515
Jy
2.96791
Bic
0.82224
Cic
0.22222
Phi
1.46293
Sic
0.92989
Log D
-0.787
Sc 0
9
Sc 1
9
Sc 2
12
Type
Other ingredients
Alog P
-0.222
Chi 0
6.85337
Chi 1
4.21521
Chi 2
3.74458
In Ch I
InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
Mol Wt
126.111
Pmi X
32.9702
Cas Id
118-71-8
Energy
5.33
Sc 3 C
3
Sc 3 P
14
Smiles
CC1=C(C(=O)C=CO1)O
Zagreb
42
37 Flag
37
Chi 3 C
0.66385
Chi 3 P
3.11406
Chi V 0
4.91841
Chi V 1
2.48956
Chi V 2
1.68964
C Count
6
Kappa 1
7.11111
Kappa 2
2.72222
Kappa 3
1.46938
Mol Log P
0.6538199999999998
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
33.24
Chi 3 Ch
0
Dipole X
1.10901
Dipole Y
-1.36244
Dipole Z
-0.00081
Iac Mean
1.52192
In Ch Ikey
XPCTZQVDEJYUGT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
53.22953.22920753.22920747
Suppress
0
Tcm Name
人蔘
Admet Bbb
-0.967
Chi V 3 C
0.21688
Chi V 3 P
1.0311
Es Sum D O
10.529
Es Sum T N
0
E Adj Equ
71.014
E Adj Mag
110.039
Hba Count
2
Hbd Count
1
Iac Total
22.8289
Jurs Rasa
0.56545
Jurs Rncg
0.36397
Jurs Rncs
15.2093
Jurs Rpcg
0.41736
Jurs Rpcs
3.02414
Jurs Rpsa
0.43454
Jurs Sasa
262.26
Jurs Tasa
148.297
Jurs Tpsa
113.963
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
36.3642
Shadow Xz
21.4337
Shadow Yz
19.5505
Shadow Nu
2.35025
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/人蔘/3D/Maltol.mol2
Chi V 3 Ch
0
Dipole Mag
1.75674
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
8.8
Es Sum Ss O
4.688
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.19391
Kappa 2 Am
2.12569
Kappa 3 Am
1.06385
Num Hdonors
1
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
2.416
Es Sum Dss C
-0.46
Es Sum S Ch3
1.524
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-73.87
Jurs Dpsa 3
40.5959
Jurs Fnsa 1
0.64083
Jurs Fnsa 2
-0.62587
Jurs Fnsa 3
-0.13349
Jurs Fpsa 1
0.35916
Jurs Fpsa 2
0.18272
Jurs Fpsa 3
0.0213
Jurs Pnsa 1
168.065
Jurs Pnsa 2
-164.14
Jurs Pnsa 3
-35.0073
Jurs Ppsa 1
94.1952
Jurs Ppsa 3
5.58863
Jurs Wnsa 1
44.0769
Jurs Wnsa 2
-43.0475
Jurs Wnsa 3
-9.18103
Jurs Wpsa 1
24.7037
Jurs Wpsa 3
1.46567
Num Pi Bonds
0
Tcm Name En
Panax ginseng
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Admet Psa 2 D
47.046
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
1
Es Count Ss O
1
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
3
Num H Donors
1
Admet Alog P98
-0.222
Admet Ext Ppb
-8.22408
Drug Likeness
0.555
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
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
3
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.47748
Shadow Xyfrac
0.61554
Shadow Xzfrac
0.78888
Shadow Yzfrac
0.77777
Strain Energy
5.04
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
126.032
Molecular Sasa
277.247
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.99093
Shadow Ylength
7.39297
Shadow Zlength
3.40003
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
CC1=C(C(=O)C=CO1)O
Molecular Savol
245.934
Molecule Weight
126.12
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.69245
Admet Solubility
-0.152
Canonical Smiles
CC1=C(C(=O)C=CO1)O
Herb Alias Names
MALTOL118-71-83-Hydroxy-2-methyl-4-pyrone3-Hydroxy-2-methyl-4H-pyran-4-oneLarixinic acidPalatoneTalmonLarixic acidVeltol
Minimized Energy
0.29
Molecular Weight
124.050
Molecular Volume
95.35
Molecular Weight
126.11
Num Macro Chains
0
Molecular Formula
C7H8O2
Molecular Formula
C6H6O3
Molecular Formula
C6H6O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
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
0
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.627
Admet Ext Hepatotoxic
-1.02403
Admet Unknown Alog P98
0
Molecular Surface Area
130.45
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
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.306
Admet Ext Ppb Applicability#Md
9.45498
Fda Maximum Daily Dose (Fdamdd)
0.431
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.23716
Admet Ext Ppb Applicability#Mdpvalue
0.980712
Molecular Fractional Polar Surface Area
0.356
Admet Ext Hepatotoxic Applicability#Md
7.36464
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.688867
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.981709
Quantitative Estimate Of Drug Likeness（Qed）
0.451