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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17264
- Core Entity Id
- 22357
- Source Entity Count
- 1
- Preferred Name
- Dimelicacid
- Name En
- Pubchem Id
- 385
- Smiles Canonical
- C(CCC(=O)O)CCC(=O)O
- Molecular Formula
- C7H12O4
- Molecular Weight
- 160.1690
- Inchikey
- WLJVNTCWHIRURA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
- Isomeric Smiles
- C(CCC(=O)O)CCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1061
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5700
- Polar Surface Area
- 74.5900
- Molecular Volume
- 127.9300
- Alogp
- 1.0090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dimelic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dimelicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dimelicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dimelicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dimelicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,5-Pentanedicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Pentanedicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7-Heptanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7-Heptanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
111-16-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
111-16-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6-carboxyhexanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
6-carboxyhexanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptandioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptandioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptane-1,7-dioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptane-1,7-dioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pileric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pileric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
dimelic acid
Role
alias
Source
TCMBank
Preferred
No
Name
pimelate
Role
alias
Source
HERB_v2
Preferred
No
Name
pimelate
Role
alias
Source
itcmdb_public
Preferred
No
Name
pimelic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
pimelic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
蓖麻子;问荆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BI MA ZI;WEN JING;Anthyllis sericea
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Castorbean Seed;Bottle-brush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Octacosanedioic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Dimelic acid1,5-Pentanedicarboxylic acid1,7-Heptanedioic acid111-16-06-carboxyhexanoateHeptandioic acidHeptane-1,7-dioic acidHeptanedioic acidPileric acidpimelatepimelic acid蓖麻子;问荆BI MA ZI;WEN JING;Anthyllis sericeaCastorbean Seed;Bottle-brushOctacosanedioic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024036
Npass
NPC134782
Tcmid
258576193
Sym Map
SMIT15145SMIT18987
Pub Chem
385
Tcmbank
TCMBANKIN031727TCMBANKIN054272
Etcm Ingredient
Dimelic acid
Itcmdb Generated
ITX-INGREDIENT-B57F8CA44279ITX-INGREDIENT-95D70C80D9C2
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.29989
Jx
2.90101
Jy
3.06623
Bic
0.64153
Cic
1.15953
Phi
5.59797
Sic
0.66481
Log D
-1.888
Sc 0
11
Sc 1
10
Sc 2
11
Type
Other ingredients
Alog P
1.009
Chi 0
8.69023
Chi 1
5.12589
Chi 2
4.4257
In Ch I
InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
Mol Wt
160.169
Pmi X
15.1477
Energy
2.42
Sc 3 C
2
Sc 3 P
8
Smiles
C(CCC(=O)O)CCC(=O)O
Zagreb
42
Chi 3 C
0.81649
Chi 3 P
2.06294
Chi V 0
6.24645
Chi V 1
3.56256
Chi V 2
2.34813
Kappa 1
11
Kappa 2
6.69421
Kappa 3
10
Mol Log P
1.1061
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
37.34
Chi 3 Ch
0
Dipole X
0.00032
Dipole Y
-1.03809
Dipole Z
-0.00017
Iac Mean
1.4509
In Ch Ikey
WLJVNTCWHIRURA-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
蓖麻子;问荆
Admet Bbb
-1.048
Chi V 3 C
0.12909
Chi V 3 P
1.28128
Es Sum D O
19.959
Es Sum T N
0
E Adj Equ
76.0167
E Adj Mag
98.1075
Hba Count
2
Hbd Count
0
Iac Total
33.3709
Jurs Rasa
0.37095
Jurs Rncg
0.24808
Jurs Rncs
13.2377
Jurs Rpcg
0.44256
Jurs Rpcs
4.70322
Jurs Rpsa
0.62904
Jurs Sasa
339.871
Jurs Tasa
126.077
Jurs Tpsa
213.794
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
48.3862
Shadow Xz
36.2708
Shadow Yz
13.4883
Shadow Nu
3.83458
Tcm Name2
BI MA ZI;WEN JING;Anthyllis sericea
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/2476.mol2
Reference
658, 1521
Chi V 3 Ch
0
Dipole Mag
1.03808
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
16.411
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.26
Kappa 2 Am
6.00172
Kappa 3 Am
9.25999
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
Es Sum Dss C
-1.639
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
-182.396
Jurs Dpsa 3
68.9889
Jurs Fnsa 1
0.76833
Jurs Fnsa 2
-1.02746
Jurs Fnsa 3
-0.18182
Jurs Fpsa 1
0.23166
Jurs Fpsa 2
0.13514
Jurs Fpsa 3
0.02117
Jurs Pnsa 1
261.133
Jurs Pnsa 2
-349.203
Jurs Pnsa 3
-61.793
Jurs Ppsa 1
78.7375
Jurs Ppsa 3
7.1959
Jurs Wnsa 1
88.7516
Jurs Wnsa 2
-118.684
Jurs Wnsa 3
-21.0017
Jurs Wpsa 1
26.7606
Jurs Wpsa 3
2.44567
Num Pi Bonds
0
Tcm Name En
Castorbean Seed;Bottle-brush
Admet Psa 2 D
76.232
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
2.1
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
4
Num H Donors
2
Admet Alog P98
1.009
Admet Ext Ppb
-3.32674
Drug Likeness
0.57
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
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
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
2.69731
Shadow Xyfrac
0.68911
Shadow Xzfrac
0.81818
Shadow Yzfrac
0.73662
Strain Energy
3.18
Es Count Ss Ch2
5
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
160.074
Molecular Sasa
342.951
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0381
Shadow Ylength
5.38539
Shadow Zlength
3.40011
Admet Bbb Level
3
Isomeric Smiles
C(CCC(=O)O)CCC(=O)O
Molecular Savol
299.043
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.08063
Admet Solubility
-0.355
Canonical Smiles
C(CCC(=O)O)CCC(=O)O
Herb Alias Names
pimelic acidHeptanedioic acid111-16-01,5-Pentanedicarboxylic acidPileric acidHeptandioic acidHeptane-1,7-dioic acidpimelate6-carboxyhexanoate1,7-Heptanedioic acid
Minimized Energy
-0.76
Molecular Weight
160.070
Molecular Volume
127.93
Molecular Weight
160.168
Molecule Formula
C7H12O4
Num Macro Chains
0
Molecular Formula
C7H12O4
Molecular Formula
C7H12O4
Molecular Formula
C7H12O4
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.16
Admet Ext Hepatotoxic
-8.86646
Admet Unknown Alog P98
0
Molecular Surface Area
178.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.412
Admet Ext Ppb Applicability#Md
6.55777
Fda Maximum Daily Dose (Fdamdd)
0.016
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.1617
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.418
Admet Ext Hepatotoxic Applicability#Md
5.86377
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.333067
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999993
Quantitative Estimate Of Drug Likeness（Qed）
0.570