Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 7Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31184
- Core Entity Id
- 37847
- Source Entity Count
- 1
- Preferred Name
- Pyromeconic acid
- Name En
- Pubchem Id
- 68129
- Smiles Canonical
- C1=COC=C(C1=O)O
- Molecular Formula
- C5H4O3
- Molecular Weight
- 112.0840
- Inchikey
- VEYIMQVTPXPUHA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H
- Isomeric Smiles
- C1=COC=C(C1=O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.3454
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5260
- Polar Surface Area
- 46.5300
- Molecular Volume
- 78.2000
- Alogp
- -0.7360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pyromeconic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pyromeconic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pyromeconic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Hydroxy-4-pyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-4-pyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-4H-pyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-4H-pyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxypyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxypyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
496-63-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
496-63-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Pyran-4-one, 3-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Pyran-4-one, 3-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8J0G2X46R7
Role
alias
Source
itcmdb_public
Preferred
No
Name
8J0G2X46R7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL79857
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL79857
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD09863957
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD09863957
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-78608
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-78608
Role
alias
Source
HERB_v2
Preferred
No
Name
pyromeconicacid
Role
alias
Source
TCMBank
Preferred
No
Name
一年蓬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI NIAN PENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Annual Fleabane
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Hydroxy-4-pyrone3-Hydroxy-4H-pyran-4-one3-hydroxypyran-4-one496-63-94H-Pyran-4-one, 3-hydroxy-8J0G2X46R7CHEMBL79857MFCD09863957NSC-78608pyromeconicacid一年蓬YI NIAN PENGAnnual Fleabane
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041408
Npass
NPC2741
Tcmid
1825731869
Pub Chem
68129
Tcmbank
TCMBANKIN003222TCMBANKIN052848
Itcmdb Generated
ITX-INGREDIENT-5EBB9F2DCF60
Attributes
Merged source attributes and domain-specific metadata.
Ic
3
Jx
2.61621
Jy
2.82814
Bic
0.86719
Cic
0
Phi
1.23554
Sic
1
Log D
-1.427
Sc 0
8
Sc 1
8
Sc 2
10
Alog P
-0.736
Chi 0
5.98312
Chi 1
3.80453
Chi 2
3.23902
In Ch I
InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H
Mol Wt
112.084
Pmi X
22.294
Energy
5.6
Sc 3 C
2
Sc 3 P
11
Smiles
C1=COC=C(C1=O)O
Zagreb
36
Chi 3 C
0.4714
Chi 3 P
2.54033
Chi V 0
3.99576
Chi V 1
2.05981
Chi V 2
1.30617
Kappa 1
6.125
Kappa 2
2.51999
Kappa 3
1.4876
Mol Log P
0.3454
Sc 3 Ch
0
Alog P Mr
27.422
Chi 3 Ch
0
Dipole X
0.61781
Dipole Y
1.58398
Dipole Z
0.00024
Iac Mean
1.55458
In Ch Ikey
VEYIMQVTPXPUHA-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
一年蓬
Admet Bbb
-1.126
Chi V 3 C
0.12347
Chi V 3 P
0.7301
Es Sum D O
10.308
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
2
Hbd Count
1
Iac Total
18.655
Jurs Rasa
0.48257
Jurs Rncg
0.36844
Jurs Rncs
17.2912
Jurs Rpcg
0.4285
Jurs Rpcs
3.10484
Jurs Rpsa
0.51742
Jurs Sasa
237.233
Jurs Tasa
114.483
Jurs Tpsa
122.749
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
31.5491
Shadow Xz
18.1902
Shadow Yz
16.2673
Shadow Nu
2.0313
Tcm Name2
YI NIAN PENG
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/7172.mol2
Reference
6, 415, 1521
Chi V 3 Ch
0
Dipole Mag
1.7002
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
8.512
Es Sum Ss O
4.438
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.21144
Kappa 2 Am
1.89666
Kappa 3 Am
1.03169
Num Hdonors
1
Num Chains
2
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
3.346
Es Sum Dss C
-0.775
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
6.22565
Jurs Dpsa 3
44.9259
Jurs Fnsa 1
0.48687
Jurs Fnsa 2
-0.47001
Jurs Fnsa 3
-0.15676
Jurs Fpsa 1
0.51312
Jurs Fpsa 2
0.25392
Jurs Fpsa 3
0.03262
Jurs Pnsa 1
115.504
Jurs Pnsa 2
-111.501
Jurs Pnsa 3
-37.1866
Jurs Ppsa 1
121.729
Jurs Ppsa 3
7.73931
Jurs Wnsa 1
27.4012
Jurs Wnsa 2
-26.4516
Jurs Wnsa 3
-8.82187
Jurs Wpsa 1
28.8782
Jurs Wpsa 3
1.83601
Num Pi Bonds
0
Tcm Name En
Annual Fleabane
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
-0.736
Admet Ext Ppb
-7.14011
Drug Likeness
0.526
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
3
Es Count Dss C
2
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
4
Num Ring Bonds
6
Organic Count
8
Rad Of Gyration
1.4337
Shadow Xyfrac
0.73917
Shadow Xzfrac
0.7746
Shadow Yzfrac
0.77419
Strain Energy
5.09
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
112.016
Molecular Sasa
260.003
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.90663
Shadow Ylength
6.17982
Shadow Zlength
3.40009
Admet Bbb Level
3
Isomeric Smiles
C1=COC=C(C1=O)O
Molecular Savol
232.9
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.18012
Admet Solubility
0.407
Canonical Smiles
C1=COC=C(C1=O)O
Herb Alias Names
3-Hydroxy-4H-pyran-4-one496-63-93-hydroxypyran-4-one4H-Pyran-4-one, 3-hydroxy-3-Hydroxy-4-pyroneMFCD09863957CHEMBL798578J0G2X46R7NSC-78608
Minimized Energy
0.51
Molecular Volume
78.2
Molecular Weight
112.08 g/mol
Num Macro Chains
0
Molecular Formula
C5H4O3
Molecular Formula
C5H4O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
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
0
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.431
Admet Ext Hepatotoxic
-0.886633
Admet Unknown Alog P98
0
Molecular Surface Area
109.69
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
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
0.327
Admet Ext Ppb Applicability#Md
9.91573
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.2147
Admet Ext Ppb Applicability#Mdpvalue
0.922854
Molecular Fractional Polar Surface Area
0.424
Admet Ext Hepatotoxic Applicability#Md
7.16045
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.084714
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.99142