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Herb: 4Ingredient: 1Target: 4Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16916
- Core Entity Id
- 21971
- Source Entity Count
- 1
- Preferred Name
- Dianthramine
- Name En
- Dianthramine
- Pubchem Id
- 441562
- Smiles Canonical
- C1=CC(=C(C=C1O)NC2=C(C=CC(=C2)O)C(=O)O)C(=O)O
- Molecular Formula
- C14H11NO6
- Molecular Weight
- 289.2430
- Inchikey
- SVZLTRRSGWXPBL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H11NO6/c16-7-1-3-9(13(18)19)11(5-7)15-12-6-8(17)2-4-10(12)14(20)21/h1-6,15-17H,(H,18,19)(H,20,21)
- Isomeric Smiles
- C1=CC(=C(C=C1O)NC2=C(C=CC(=C2)O)C(=O)O)C(=O)O
- Cas Id
- 136945-65-8
- Ob Score
- 40.4460
- Mol Logp
- 2.2378
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5840
- Polar Surface Area
- 127.0900
- Molecular Volume
- 203.7400
- Alogp
- 2.1550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dianthramine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dianthramine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dianthramine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dianthramine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dianthramine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
136945-65-8
Role
alias
Source
HERB_v2
Preferred
No
Name
136945-65-8
Role
alias
Source
TCMBank
Preferred
No
Name
136945-65-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2'-Azanediylbis(4-hydroxybenzoic acid)
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2'-Azanediylbis(4-hydroxybenzoic acid)
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2'-Iminobis(4-hydroxybenzoic acid)
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2'-Iminobis(4-hydroxybenzoic acid)
Role
alias
Source
TCMBank
Preferred
No
Name
2,2'-Iminobis(4-hydroxybenzoic acid)
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2-carboxy-5-hydroxyanilino)-4-hydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2-carboxy-5-hydroxyanilino)-4-hydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2-carboxy-5-hydroxyanilino)-4-hydroxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(2-carboxy-5-hydroxyphenyl)amino]-4-hydroxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9BBP
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 2,2'-iminobis[4-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2,2'-iminobis[4-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08478
Role
alias
Source
HERB_v2
Preferred
No
Name
C08478
Role
alias
Source
TCMBank
Preferred
No
Name
C08478
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4492
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30331591
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30331591
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30331591
Role
alias
Source
HERB_v2
Preferred
No
Name
dianthramine
Role
alias
Source
TCMBank
Preferred
No
Name
麝香石竹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHE XIANG SHI ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Carnation
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
136945-65-82,2'-Azanediylbis(4-hydroxybenzoic acid)2,2'-Iminobis(4-hydroxybenzoic acid)2-(2-carboxy-5-hydroxyanilino)-4-hydroxybenzoic acid2-[(2-carboxy-5-hydroxyphenyl)amino]-4-hydroxybenzoic acidAC1L9BBPBenzoic acid, 2,2'-iminobis[4-hydroxy-C08478CHEBI:4492DTXSID30331591麝香石竹SHE XIANG SHI ZHUCarnation
Cross References
Trusted external identifiers retained for this final record.
Cas
136945-65-8
Herb
HBIN023588
Npass
NPC136558
Tcmid
5371
Tcmsp
MOL005318
Sym Map
SMIT07095SMIT15023
Pub Chem
441562
Tcmbank
TCMBANKIN030287TCMBANKIN052716
Etcm Ingredient
Dianthramine
Itcmdb Generated
ITX-INGREDIENT-0ED60D13471DITX-INGREDIENT-3678617781BC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.05898
Jx
2.4298
Jy
2.54643
Bic
0.6234
Cic
1.33333
Phi
4.10406
Sic
0.69643
Log D
-0.755
Sc 0
21
Sc 1
22
Sc 2
31
Alog P
2.155
Chi 0
15.5685
Chi 1
9.87991
Chi 2
9.40805
In Ch I
InChI=1S/C14H11NO6/c16-7-1-3-9(13(18)19)11(5-7)15-12-6-8(17)2-4-10(12)14(20)21/h1-6,15-17H,(H,18,19)(H,20,21)
Mol Wt
289.2430000000001
Pmi X
203.2
Cas Id
136945-65-8
Energy
37.59
Sc 3 C
8
Sc 3 P
38
Smiles
C1=CC(=C(C=C1O)NC2=C(C=CC(=C2)O)C(=O)O)C(=O)O
Zagreb
106
Chi 3 C
1.84951
Chi 3 P
6.92493
Chi V 0
10.5695
Chi V 1
5.77874
Chi V 2
4.19507
Kappa 1
17.3554
Kappa 2
7.513
Kappa 3
4.48753
Mol Log P
2.2378
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
71.449
Chi 3 Ch
0
Dipole X
-4.79267
Dipole Y
-0.10635
Dipole Z
-0.00017
Iac Mean
1.66042
In Ch Ikey
SVZLTRRSGWXPBL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
40.44640.4464118740.446412
Suppress
1
Tcm Name
麝香石竹
Chi V 3 C
0.52903
Chi V 3 P
2.73645
Es Sum D O
22.243
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
2
Hbd Count
3
Iac Total
53.1335
Jurs Rasa
0.40133
Jurs Rncg
0.15462
Jurs Rncs
7.98545
Jurs Rpcg
0.31377
Jurs Rpcs
3.03143
Jurs Rpsa
0.59866
Jurs Sasa
442.926
Jurs Tasa
177.763
Jurs Tpsa
265.163
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
80.1641
Shadow Xz
31.2377
Shadow Yz
26.5084
Shadow Nu
3.28056
Tcm Name2
SHE XIANG SHI ZHU
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/2246.mol2
Reference
522, 658
Chi V 3 Ch
0
Dipole Mag
4.79384
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
37.024
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.8213
Kappa 2 Am
5.81495
Kappa 3 Am
3.30156
Num Hdonors
5
Num Chains
7
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
7.078
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.634
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.483
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.603
Es Sum Sss N
0
Jurs Dpsa 1
-324.095
Jurs Dpsa 3
93.188
Jurs Fnsa 1
0.86585
Jurs Fnsa 2
-2.02076
Jurs Fnsa 3
-0.19276
Jurs Fpsa 1
0.13414
Jurs Fpsa 2
0.12468
Jurs Fpsa 3
0.01763
Jurs Pnsa 1
383.511
Jurs Pnsa 2
-895.047
Jurs Pnsa 3
-85.3777
Jurs Ppsa 1
59.4154
Jurs Ppsa 3
7.81032
Jurs Wnsa 1
169.867
Jurs Wnsa 2
-396.439
Jurs Wnsa 3
-37.816
Jurs Wpsa 1
26.3166
Jurs Wpsa 3
3.45939
Num Pi Bonds
0
Tcm Name En
Carnation
Admet Psa 2 D
130.673
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
4
Es Count Ss O
0
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
7
Num H Donors
5
Admet Alog P98
2.155
Admet Ext Ppb
1.19459
Drug Likeness
0.584
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
0
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
11
Num Ring Bonds
12
Organic Count
21
Rad Of Gyration
2.99126
Shadow Xyfrac
0.73578
Shadow Xzfrac
0.82341
Shadow Yzfrac
0.79818
Strain Energy
34.69
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
289.059
Molecular Sasa
457.744
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.1559
Shadow Ylength
9.76613
Shadow Zlength
3.4006
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1O)NC2=C(C=CC(=C2)O)C(=O)O)C(=O)O
Molecular Savol
410.039
Molecule Weight
289.26
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.75303
Admet Solubility
-2.703
Canonical Smiles
C1=CC(=C(C=C1O)NC2=C(C=CC(=C2)O)C(=O)O)C(=O)O
Herb Alias Names
136945-65-82,2'-Azanediylbis(4-hydroxybenzoic acid)2-(2-carboxy-5-hydroxyanilino)-4-hydroxybenzoic acid2,2'-Iminobis(4-hydroxybenzoic acid)Benzoic acid, 2,2'-iminobis[4-hydroxy-DTXSID30331591C084782-(2-carboxy-5-hydroxy-anilino)-4-hydroxy-benzoic acid2,2'-Iminobis[4-hydroxybenzoic acid]
Minimized Energy
2.9
Molecular Weight
289.060
Molecular Volume
203.74
Molecular Weight
289.24
Molecule Formula
C14H11NO6
Num Macro Chains
0
Molecular Formula
C14H11NO6
Molecular Formula
C14H11NO6
Molecular Formula
C14H11NO6
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
7095.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
227.423
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.402
Admet Ext Hepatotoxic
-2.47109
Admet Unknown Alog P98
0
Molecular Surface Area
271.92
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
127.09
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.496
Admet Ext Ppb Applicability#Md
12.0963
Fda Maximum Daily Dose (Fdamdd)
0.023
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.3258
Admet Ext Ppb Applicability#Mdpvalue
0.075987
Molecular Fractional Polar Surface Area
0.467
Admet Ext Hepatotoxic Applicability#Md
12.8057
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000005
Quantitative Estimate Of Drug Likeness（Qed）
0.584