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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11339
- Core Entity Id
- 15771
- Source Entity Count
- 1
- Preferred Name
- Argutone
- Name En
- Pubchem Id
- 3082639
- Smiles Canonical
- CCOCC1=C(C(=O)C(=CO1)O)O
- Molecular Formula
- C8H10O5
- Molecular Weight
- 186.1630
- Inchikey
- TWAONCHXNZRCCW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H10O5/c1-2-12-4-6-8(11)7(10)5(9)3-13-6/h3,9,11H,2,4H2,1H3
- Isomeric Smiles
- CCOCC1=C(C(=O)C(=CO1)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.5875
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7220
- Polar Surface Area
- 75.9900
- Molecular Volume
- 141.3100
- Alogp
- -0.8910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Argutone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Argutone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
argutone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
112242-42-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
112242-42-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(ethoxymethyl)-3,5-dihydroxypyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(ethoxymethyl)-3,5-dihydroxypyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Ethoxymethylene-3,5-dihydroxypyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ethoxymethylene-3,5-dihydroxypyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Pyran-4-one, 2-(ethoxymethyl)-3,5-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Pyran-4-one, 2-(ethoxymethyl)-3,5-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229055
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229055
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID8072457
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID8072457
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80149966
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80149966
Role
alias
Source
itcmdb_public
Preferred
No
Name
马桶花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA TONG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sharptooth lncarvillea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
112242-42-92-(ethoxymethyl)-3,5-dihydroxypyran-4-one2-Ethoxymethylene-3,5-dihydroxypyrone4H-Pyran-4-one, 2-(ethoxymethyl)-3,5-dihydroxy-CHEBI:229055DTXCID8072457DTXSID80149966马桶花MA TONG HUASharptooth lncarvillea
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016727
Npass
NPC102388
Tcmid
1678
Pub Chem
3082639
Tcmbank
TCMBANKIN008544TCMBANKIN055143
Itcmdb Generated
ITX-INGREDIENT-AFC37C3EE030
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.54659
Jx
2.52741
Jy
2.75545
Bic
0.88664
Cic
0.15384
Phi
3.32402
Sic
0.95842
Log D
-1.91
Sc 0
13
Sc 1
13
Sc 2
17
Alog P
-0.891
Chi 0
9.84493
Chi 1
6.1639
Chi 2
5.17517
In Ch I
InChI=1S/C8H10O5/c1-2-12-4-6-8(11)7(10)5(9)3-13-6/h3,9,11H,2,4H2,1H3
Mol Wt
186.163
Pmi X
43.1037
Energy
6.13
Sc 3 C
4
Sc 3 P
21
Smiles
CCOCC1=C(C(=O)C(=CO1)O)O
Zagreb
60
Chi 3 C
0.78726
Chi 3 P
4.39175
Chi V 0
7.11073
Chi V 1
3.76784
Chi V 2
2.35898
Kappa 1
11.0769
Kappa 2
5.02422
Kappa 3
2.72108
Mol Log P
0.5874999999999999
Sc 3 Ch
0
Alog P Mr
45.889
Chi 3 Ch
0
Dipole X
0.66859
Dipole Y
0.27874
Dipole Z
0.00012
Iac Mean
1.531
In Ch Ikey
TWAONCHXNZRCCW-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
马桶花
Admet Bbb
-1.644
Chi V 3 C
0.24365
Chi V 3 P
1.46193
Es Sum D O
10.936
Es Sum T N
0
E Adj Equ
122.405
E Adj Mag
172.974
Hba Count
3
Hbd Count
2
Iac Total
35.213
Jurs Rasa
0.53248
Jurs Rncg
0.21722
Jurs Rncs
2.51371
Jurs Rpcg
0.27587
Jurs Rpcs
2.06556
Jurs Rpsa
0.46751
Jurs Sasa
350.165
Jurs Tasa
186.458
Jurs Tpsa
163.706
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
52.7642
Shadow Xz
32.462
Shadow Yz
19.3823
Shadow Nu
3.43861
Tcm Name2
MA TONG HUA
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/597.mol2
Reference
85
Chi V 3 Ch
0
Dipole Mag
0.72438
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
18.001
Es Sum Ss O
9.667
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.0734
Kappa 2 Am
4.28974
Kappa 3 Am
2.22275
Num Hdonors
2
Num Chains
4
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
0.871
Es Sum Dss C
-2.045
Es Sum S Ch3
1.773
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-104.774
Jurs Dpsa 3
66.657
Jurs Fnsa 1
0.6496
Jurs Fnsa 2
-1.12085
Jurs Fnsa 3
-0.15761
Jurs Fpsa 1
0.35039
Jurs Fpsa 2
0.30773
Jurs Fpsa 3
0.03275
Jurs Pnsa 1
227.469
Jurs Pnsa 2
-392.48
Jurs Pnsa 3
-55.1889
Jurs Ppsa 1
122.695
Jurs Ppsa 3
11.4681
Jurs Wnsa 1
79.6517
Jurs Wnsa 2
-137.433
Jurs Wnsa 3
-19.3252
Jurs Wpsa 1
42.9635
Jurs Wpsa 3
4.01573
Num Pi Bonds
0
Tcm Name En
Sharptooth lncarvillea
Admet Psa 2 D
76.791
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.46
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
5
Num H Donors
2
Admet Alog P98
-0.891
Admet Ext Ppb
-9.18012
Drug Likeness
0.722
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
1
Es Count Dss C
4
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
5
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
2.17464
Shadow Xyfrac
0.61337
Shadow Xzfrac
0.81638
Shadow Yzfrac
0.77477
Strain Energy
6.46
Es Count Ss Ch2
2
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
186.053
Molecular Sasa
350.88
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6931
Shadow Ylength
7.35666
Shadow Zlength
3.40054
Admet Bbb Level
3
Isomeric Smiles
CCOCC1=C(C(=O)C(=CO1)O)O
Molecular Savol
308.117
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.8979
Admet Solubility
0.542
Canonical Smiles
CCOCC1=C(C(=O)C(=CO1)O)O
Herb Alias Names
2-(ethoxymethyl)-3,5-dihydroxypyran-4-one112242-42-92-Ethoxymethylene-3,5-dihydroxypyroneDTXSID801499664H-Pyran-4-one, 2-(ethoxymethyl)-3,5-dihydroxy-DTXCID8072457CHEBI:229055
Minimized Energy
-0.33
Molecular Volume
141.31
Molecular Weight
186.16 g/mol
Num Macro Chains
0
Molecular Formula
C8H10O5
Molecular Formula
C8H10O5
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-0.854
Admet Ext Hepatotoxic
-2.69257
Admet Unknown Alog P98
0
Molecular Surface Area
192.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.36
Admet Ext Ppb Applicability#Md
9.91686
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.3932
Admet Ext Ppb Applicability#Mdpvalue
0.922627
Molecular Fractional Polar Surface Area
0.395
Admet Ext Hepatotoxic Applicability#Md
9.87633
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.063808
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.116587