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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12456
- Core Entity Id
- 17014
- Source Entity Count
- 1
- Preferred Name
- Betalanic acid
- Name En
- Pubchem Id
- 6123097
- Smiles Canonical
- O=C/C=C1/C=C(C(=O)O)N[C@H](C(=O)O)C1
- Molecular Formula
- C9H9NO5
- Molecular Weight
- 211.1730
- Inchikey
- YQDKULBMDMPFLH-ORCRQEGFSA-N
- Inchi
- InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1+
- Isomeric Smiles
- C\1C(NC(=C/C1=C\C=O)C(=O)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.4733
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4300
- Polar Surface Area
- 103.7000
- Molecular Volume
- 158.4600
- Alogp
- -0.5850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Betalanic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Betalanic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Betalanic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Betalanic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Betalanic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大花马齿苋;鸡冠花;甜菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA HUA MA CHI XIAN;TIAN CAI;JI GUAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Largeflower Purslane;Common Beet
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2,3,4-Tetrahydro-4-(oxoethylidene)-2,6-pyridinedicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3,4-Tetrahydro-4-(oxoethylidene)-2,6-pyridinedicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL9064574
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL9064574
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大花马齿苋;鸡冠花;甜菜DA HUA MA CHI XIAN;TIAN CAI;JI GUAN HUALargeflower Purslane;Common Beet1,2,3,4-Tetrahydro-4-(oxoethylidene)-2,6-pyridinedicarboxylic acidSCHEMBL9064574
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018174
Npass
NPC202056
Tcmid
231930651
Sym Map
SMIT14464SMIT19103
Pub Chem
6123097
Tcmbank
TCMBANKIN051183
Etcm Ingredient
Betalanic acid
Itcmdb Generated
ITX-INGREDIENT-2740D3200546ITX-INGREDIENT-3DE7A027DA13
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50689
Jx
2.8591
Jy
3.02818
Bic
0.81141
Cic
0.39999
Phi
3.48132
Sic
0.89761
Log D
-4.679
Sc 0
15
Sc 1
15
Sc 2
20
Type
Other ingredients
Alog P
-0.585
Chi 0
11.4223
Chi 1
7.04091
Chi 2
6.36999
In Ch I
InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1+
Mol Wt
211.173
Pmi X
126.884
Energy
13.83
Sc 3 C
5
Sc 3 P
23
Smiles
C1([H])([H])\C(=C([H])/C(=O)[H])\C([H])=C(C(=O)O[H])N([H])[C@@]1(C(O[H])=O)[H]
Zagreb
70
Chi 3 C
1.20412
Chi 3 P
4.4602
Chi V 0
7.63567
Chi V 1
4.12967
Chi V 2
2.98011
Kappa 1
13.0667
Kappa 2
5.91499
Kappa 3
3.81096
Mol Log P
-0.4733000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
50.854
Chi 3 Ch
0
Dipole X
-0.50982
Dipole Y
-0.28576
Dipole Z
0.46604
Iac Mean
1.72378
In Ch Ikey
YQDKULBMDMPFLH-ORCRQEGFSA-N
Is Chiral
0
Suppress
0
Tcm Name
大花马齿苋;鸡冠花;甜菜
Chi V 3 C
0.39043
Chi V 3 P
1.90991
Es Sum D O
31.512
Es Sum T N
0
E Adj Equ
151.918
E Adj Mag
212.877
Hba Count
3
Hbd Count
1
Iac Total
41.3708
Jurs Rasa
0.29487
Jurs Rncg
0.17881
Jurs Rncs
8.2002
Jurs Rpcg
0.33057
Jurs Rpcs
3.27354
Jurs Rpsa
0.70512
Jurs Sasa
375.142
Jurs Tasa
110.619
Jurs Tpsa
264.523
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
59.2184
Shadow Xz
33.089
Shadow Yz
26.2482
Shadow Nu
2.85444
Tcm Name2
DA HUA MA CHI XIAN;TIAN CAI;JI GUAN HUA
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/878.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.7475
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
17.41
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.2857
Kappa 2 Am
4.62708
Kappa 3 Am
2.82934
Num Hdonors
3
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
3
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
2.894
Es Sum Dss C
-2.244
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.345
Es Sum Sss N
0
Jurs Dpsa 1
-246.65
Jurs Dpsa 3
85.2617
Jurs Fnsa 1
0.82874
Jurs Fnsa 2
-1.5317
Jurs Fnsa 3
-0.19791
Jurs Fpsa 1
0.17125
Jurs Fpsa 2
0.1559
Jurs Fpsa 3
0.02937
Jurs Pnsa 1
310.896
Jurs Pnsa 2
-574.604
Jurs Pnsa 3
-74.2418
Jurs Ppsa 1
64.246
Jurs Ppsa 3
11.02
Jurs Wnsa 1
116.63
Jurs Wnsa 2
-215.558
Jurs Wnsa 3
-27.8512
Jurs Wpsa 1
24.1014
Jurs Wpsa 3
4.13404
Num Pi Bonds
0
Tcm Name En
Largeflower Purslane;Common Beet
Admet Psa 2 D
106.343
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.088
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.008
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
-0.585
Admet Ext Ppb
-7.29448
Drug Likeness
0.43
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
4
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
4
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.31036
Shadow Xyfrac
0.56419
Shadow Xzfrac
0.72672
Shadow Yzfrac
0.71382
Strain Energy
8.6
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
211.048
Molecular Sasa
371.033
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.4003
Shadow Ylength
9.20679
Shadow Zlength
3.99389
Admet Bbb Level
4
Isomeric Smiles
C\1C(NC(=C/C1=C\C=O)C(=O)O)C(=O)O
Molecular Savol
331.24
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.94681
Admet Solubility
-0.122
Canonical Smiles
C1C(NC(=CC1=CC=O)C(=O)O)C(=O)O
Herb Alias Names
SCHEMBL90645741,2,3,4-Tetrahydro-4-(oxoethylidene)-2,6-pyridinedicarboxylic acid
Minimized Energy
5.23
Molecular Weight
211.050
Molecular Volume
158.46
Molecular Weight
211.171
Num Macro Chains
0
Molecular Formula
C9H9NO5
Molecular Formula
C9H9NO5
Molecular Formula
C9H9NO5
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
183.259
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.633
Admet Ext Hepatotoxic
-7.37842
Admet Unknown Alog P98
0
Molecular Surface Area
205.72
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
103.7
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.493
Admet Ext Ppb Applicability#Md
13.8268
Fda Maximum Daily Dose (Fdamdd)
0.102
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6464
Admet Ext Ppb Applicability#Mdpvalue
0.000225
Molecular Fractional Polar Surface Area
0.504
Admet Ext Hepatotoxic Applicability#Md
8.78411
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00622
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.566901
Quantitative Estimate Of Drug Likeness（Qed）
0.458