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Herb: 2Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6160
- Core Entity Id
- 10030
- Source Entity Count
- 1
- Preferred Name
- 4-methoxydianthramide b
- Name En
- Pubchem Id
- 11438059
- Smiles Canonical
- COC1=CC(=C(C=C1)C(=O)OC)NC(=O)C2=CC=CC=C2O
- Molecular Formula
- C16H15NO5
- Molecular Weight
- 301.2980
- Inchikey
- BTFAZIPNJLVTAL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H15NO5/c1-21-10-7-8-11(16(20)22-2)13(9-10)17-15(19)12-5-3-4-6-14(12)18/h3-9,18H,1-2H3,(H,17,19)
- Isomeric Smiles
- COC1=CC(=C(C=C1)C(=O)OC)NC(=O)C2=CC=CC=C2O
- Cas Id
- Ob Score
- Mol Logp
- 2.4397
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8470
- Polar Surface Area
- 84.8600
- Molecular Volume
- 226.3700
- Alogp
- 2.2110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Methoxydianthramide B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-Methoxydianthramide B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-Methoxydianthramide B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-methoxydianthramide b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-methoxydianthramide b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-methoxydianthramide b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-Hydroxy-N-(5-methoxy-2-(methoxycarbonyl)phenyl)benzene-1-carboximidate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-N-(5-methoxy-2-(methoxycarbonyl)phenyl)benzene-1-carboximidate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxydianthramide B
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxydianthramide B
Role
alias
Source
SymMap_v2
Preferred
No
Name
763932-82-7
Role
alias
Source
HERB_v2
Preferred
No
Name
763932-82-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL512548
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL512548
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL512548
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL512548
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 2-((2-hydroxybenzoyl)amino)-4-methoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 2-((2-hydroxybenzoyl)amino)-4-methoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Hydroxy-N-(5-methoxy-2-(methoxycarbonyl)phenyl)benzene-1-carboximidate763932-82-7CHEMBL512548methyl 2-((2-hydroxybenzoyl)amino)-4-methoxybenzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010635
Npass
NPC9475
Tcmid
13896
Sym Map
SMIT16494
Pub Chem
11438059
Tcmbank
TCMBANKIN046016
Etcm Ingredient
4-Methoxydianthramide B
Itcmdb Generated
ITX-INGREDIENT-D2BDEC9B271D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.55034
Jx
2.27376
Jy
2.39915
Bic
0.71663
Cic
0.90909
Phi
5.0029
Sic
0.79614
Log D
1.915
Sc 0
22
Sc 1
23
Sc 2
31
Type
Other ingredients
Alog P
2.211
Chi 0
16.1125
Chi 1
10.5621
Chi 2
9.03537
In Ch I
InChI=1S/C16H15NO5/c1-21-10-7-8-11(16(20)22-2)13(9-10)17-15(19)12-5-3-4-6-14(12)18/h3-9,18H,1-2H3,(H,17,19)
Mol Wt
301.298
Pmi X
176.714
Energy
31.29
Sc 3 C
7
Sc 3 P
40
Smiles
COC1=CC(=C(C=C1)C(=O)OC)NC(=O)C2=CC=CC=C2O
Zagreb
108
37 Flag
37
Chi 3 C
1.35006
Chi 3 P
7.68529
Chi V 0
12.1217
Chi V 1
6.42198
Chi V 2
4.37436
C Count
16
Kappa 1
18.3403
Kappa 2
8.74089
Kappa 3
4.75
Mol Log P
2.439700000000001
N Count
1
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
78.997
Chi 3 Ch
0
Dipole X
1.60861
Dipole Y
-1.56312
Dipole Z
0.00072
Iac Mean
1.58207
In Ch Ikey
BTFAZIPNJLVTAL-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Admet Bbb
-0.833
Chi V 3 C
0.44179
Chi V 3 P
3.02892
Es Sum D O
23.988
Es Sum T N
0
E Adj Equ
275.749
E Adj Mag
369.16
Hba Count
4
Hbd Count
2
Iac Total
58.5368
Jurs Rasa
0.72201
Jurs Rncg
0.16977
Jurs Rncs
2.94688
Jurs Rpcg
0.30125
Jurs Rpcs
2.8377
Jurs Rpsa
0.27798
Jurs Sasa
469.326
Jurs Tasa
338.861
Jurs Tpsa
130.465
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
85.9582
Shadow Xz
39.671
Shadow Yz
27.03
Shadow Nu
4.12086
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/瞿麦/Dianthus superbus/structure/4-methoxydianthramide B.mol2
Reference
4765
Chi V 3 Ch
0
Dipole Mag
2.24298
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
9.707
Es Sum Ss O
9.762
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.8415
Kappa 2 Am
6.94784
Kappa 3 Am
3.57587
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
10.694
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.843
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.133
Es Sum S Ch3
2.725
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.577
Es Sum Sss N
0
Jurs Dpsa 1
-131.19
Jurs Dpsa 3
54.461
Jurs Fnsa 1
0.63976
Jurs Fnsa 2
-1.35696
Jurs Fnsa 3
-0.08977
Jurs Fpsa 1
0.36023
Jurs Fpsa 2
0.35191
Jurs Fpsa 3
0.02627
Jurs Pnsa 1
300.258
Jurs Pnsa 2
-636.855
Jurs Pnsa 3
-42.1296
Jurs Ppsa 1
169.068
Jurs Ppsa 3
12.3315
Jurs Wnsa 1
140.919
Jurs Wnsa 2
-298.893
Jurs Wnsa 3
-19.7725
Jurs Wpsa 1
79.3482
Jurs Wpsa 3
5.78747
Num Pi Bonds
0
Admet Psa 2 D
86.087
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
2
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
6
Num H Donors
2
Admet Alog P98
2.211
Admet Ext Ppb
3.05148
Drug Likeness
0.847
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
12
Organic Count
22
Rad Of Gyration
3.05198
Shadow Xyfrac
0.62422
Shadow Xzfrac
0.83255
Shadow Yzfrac
0.80888
Strain Energy
33.66
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
301.095
Molecular Sasa
501.21
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0128
Shadow Ylength
9.82698
Shadow Zlength
3.40045
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=C(C=C1)C(=O)OC)NC(=O)C2=CC=CC=C2O
Molecular Savol
444.279
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.39025
Admet Solubility
-3.035
Canonical Smiles
COC1=CC(=C(C=C1)C(=O)OC)NC(=O)C2=CC=CC=C2O
Herb Alias Names
methyl 2-((2-hydroxybenzoyl)amino)-4-methoxybenzoatemethyl 2-[(2-hydroxybenzoyl)amino]-4-methoxybenzoate2-Hydroxy-N-(5-methoxy-2-(methoxycarbonyl)phenyl)benzene-1-carboximidate2-Hydroxy-N-[5-methoxy-2-(methoxycarbonyl)phenyl]benzene-1-carboximidateCHEMBL512548763932-82-7
Minimized Energy
-2.37
Molecular Weight
301.100
Molecular Volume
226.37
Molecular Weight
301.29 g/mol
Num Macro Chains
0
Molecular Formula
C16H15NO5
Molecular Formula
C16H15NO5
Molecular Formula
C16H15NO5
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
132.98
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.427
Admet Ext Hepatotoxic
-1.47091
Admet Unknown Alog P98
0
Molecular Surface Area
310.05
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
84.86
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.265
Admet Ext Ppb Applicability#Md
15.319
Fda Maximum Daily Dose (Fdamdd)
0.051
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.2713
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.273
Admet Ext Hepatotoxic Applicability#Md
12.3545
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001627
Admet Ext Hepatotoxic Applicability#Mdpvalue
3.6e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.847