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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34133
- Core Entity Id
- 41136
- Source Entity Count
- 1
- Preferred Name
- Subericacid
- Name En
- Suberic acid
- Pubchem Id
- 10035160
- Smiles Canonical
- C(CCCC(=O)O)CCC(=O)O
- Molecular Formula
- C8H14O4
- Molecular Weight
- 178.1805
- Inchikey
- TYFQFVWCELRYAO-SHGRYJKJSA-N
- Inchi
- InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/i7+2,8+2
- Isomeric Smiles
- C(CCC[14C](=O)O)CC[14C](=O)O
- Cas Id
- Ob Score
- 26.9240
- Mol Logp
- 1.4962
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5790
- Polar Surface Area
- 74.5900
- Molecular Volume
- 143.7100
- Alogp
- 1.4650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Suberic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Suberic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Suberic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Subericacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Subericacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Subericacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
蟾酥;蓖麻子;木槿皮;白薇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAN SU;Cynanchum atratum;MU JIN PI;BI MA ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Toad Skin Secretion Cake;Castorbean Seed;Shrubalthea Bark; Radix Cynanchi Atrati
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1,8-14C2)octanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1,8-14C2)octanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Hexanedicarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Octanedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
115918-63-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
115918-63-3
Role
alias
Source
HERB_v2
Preferred
No
Name
505-48-6
Role
alias
Source
TCMBank
Preferred
No
Name
60930_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
68937-72-4
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-52672
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS002602
Role
alias
Source
TCMBank
Preferred
No
Name
C08278
Role
alias
Source
TCMBank
Preferred
No
Name
Carboxylic acids, di-, C4-11
Role
alias
Source
TCMBank
Preferred
No
Name
Cork acid
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-010-9
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 273-084-1
Role
alias
Source
TCMBank
Preferred
No
Name
Hexamethylenedicarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01170001
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00164012-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 25952
Role
alias
Source
TCMBank
Preferred
No
Name
NSC53777
Role
alias
Source
TCMBank
Preferred
No
Name
Octanedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Octanedioic acid-carboxy-14C
Role
alias
Source
HERB_v2
Preferred
No
Name
Octanedioic acid-carboxy-14C
Role
alias
Source
itcmdb_public
Preferred
No
Name
S5200_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ST5307924
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio815-comp1c
Role
alias
Source
TCMBank
Preferred
No
Name
suberic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Cork Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,6-Dicarboxyhexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00004428
Role
alias
Source
HERB_v2
Preferred
No
Name
Octane-1,8-dioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
SUBERIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Suberic Acid蟾酥;蓖麻子;木槿皮;白薇CHAN SU;Cynanchum atratum;MU JIN PI;BI MA ZIToad Skin Secretion Cake;Castorbean Seed;Shrubalthea Bark; Radix Cynanchi Atrati(1,8-14C2)octanedioic acid1,6-Hexanedicarboxylic acid1,8-Octanedioic acid115918-63-3505-48-660930_FLUKA68937-72-4AI3-52672AIDS002602C08278Carboxylic acids, di-, C4-11Cork acidEINECS 208-010-9EINECS 273-084-1Hexamethylenedicarboxylic acidLMFA01170001NCGC00164012-01NSC 25952NSC53777Octanedioic acidOctanedioic acid-carboxy-14CS5200_ALDRICHST5307924nchembio815-comp1c2.清热药(64-64)heat-clearing medicinaldeficiency heatclearing medicinal1,6-DicarboxyhexaneMFCD00004428Octane-1,8-dioic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
68937-72-4
Herb
HBIN045045HBIN021476
Npass
NPC91620
Tcmid
2042323743
Tcmsp
MOL006926
Sym Map
SMIT17816SMIT26949SMIT08466
Pub Chem
1003516010457
Tcmbank
TCMBANKIN057319TCMBANKIN057968
Etcm Ingredient
Suberic acidCork acid
Itcmdb Generated
ITX-INGREDIENT-31AA767F507FITX-INGREDIENT-4A8A94AC39D2ITX-INGREDIENT-D46E385EF52BITX-INGREDIENT-B809C6C8C0C0
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.25162
Jx
2.89671
Jy
3.04337
Bic
0.60847
Cic
1.33333
Phi
6.51103
Sic
0.62807
Log D
-1.432
Sc 0
12
Sc 1
11
Sc 2
12
Type
Metabolic ingredientsOther ingredients
Alog P
1.465
Chi 0
9.39734
Chi 1
5.62589
Chi 2
4.77925
In Ch I
InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/i7+2,8+2
Mol Wt
178.18048398
Pmi X
15.0961
Energy
2.3
Sc 3 C
2
Sc 3 P
9
Smiles
C(CCCC(=O)O)CCC(=O)OO([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H]
Zagreb
46
Chi 3 C
0.81649
Chi 3 P
2.31294
Chi V 0
6.95356
Chi V 1
4.06256
Chi V 2
2.70169
Kappa 1
12
Kappa 2
7.63888
Kappa 3
11.1111
Mol Log P
1.4962
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
41.94
Chi 3 Ch
0
Dipole X
-0.00002
Dipole Y
0.00001
Dipole Z
0.00008
Iac Mean
1.41955
In Ch Ikey
TYFQFVWCELRYAO-SHGRYJKJSA-N
Is Chiral
0
Ob Score
26.924026
Suppress
0
Tcm Name
蟾酥;蓖麻子;木槿皮;白薇
Admet Bbb
-0.907
Chi V 3 C
0.12909
Chi V 3 P
1.53128
Es Sum D O
20.092
Es Sum T N
0
E Adj Equ
86.9518
E Adj Mag
110.039
Hba Count
2
Hbd Count
0
Iac Total
36.9085
Jurs Rasa
0.41962
Jurs Rncg
0.23857
Jurs Rncs
12.7814
Jurs Rpcg
0.44256
Jurs Rpcs
4.38255
Jurs Rpsa
0.58037
Jurs Sasa
364.911
Jurs Tasa
153.128
Jurs Tpsa
211.784
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
52.7418
Shadow Xz
39.8661
Shadow Yz
14.0492
Shadow Nu
4.18451
Tcm Name2
CHAN SU;Cynanchum atratum;MU JIN PI;BI MA ZI
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/7961.mol2
Reference
2,6,519
Chi V 3 Ch
0
Dipole Mag
0.00009
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
16.528
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.26
Kappa 2 Am
6.93893
Kappa 3 Am
10.3811
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
-1.568
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
-207.919
Jurs Dpsa 3
69.9004
Jurs Fnsa 1
0.78489
Jurs Fnsa 2
-1.09144
Jurs Fnsa 3
-0.17231
Jurs Fpsa 1
0.2151
Jurs Fpsa 2
0.12548
Jurs Fpsa 3
0.01925
Jurs Pnsa 1
286.415
Jurs Pnsa 2
-398.278
Jurs Pnsa 3
-62.8754
Jurs Ppsa 1
78.496
Jurs Ppsa 3
7.02501
Jurs Wnsa 1
104.516
Jurs Wnsa 2
-145.336
Jurs Wnsa 3
-22.944
Jurs Wpsa 1
28.6441
Jurs Wpsa 3
2.5635
Num Pi Bonds
0
Tcm Name En
Toad Skin Secretion Cake;Castorbean Seed;Shrubalthea Bark; Radix Cynanchi Atrati
Level1 Name
2.清热药(64-64)
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
3.28
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
1.465
Admet Ext Ppb
-2.66621
Drug Likeness
0.579
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
14
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
3.04621
Shadow Xyfrac
0.65996
Shadow Xzfrac
0.82407
Shadow Yzfrac
0.73563
Strain Energy
3.17
Es Count Ss Ch2
6
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
174.089
Molecular Sasa
367.731
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2279
Shadow Ylength
5.61687
Shadow Zlength
3.40013
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
3
Isomeric Smiles
C(CCC[14C](=O)O)CC[14C](=O)O
Molecular Savol
319.555
Molecule Weight
174.22
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.09392
Admet Solubility
-0.711
Canonical Smiles
C(CCCC(=O)O)CCC(=O)O
Herb Alias Names
Octanedioic acid-carboxy-14C(1,8-14C2)octanedioic acid115918-63-3
Minimized Energy
-0.87
Molecular Weight
174.090
Molecular Volume
143.71
Molecular Weight
174.19 g/mol174.194
Num Macro Chains
0
Molecular Formula
C8H14O4
Molecular Formula
C8H14O4
Molecular Formula
C8H14O4
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.597
Admet Ext Hepatotoxic
-10.9067
Admet Unknown Alog P98
0
Molecular Surface Area
195.62
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
0.384
Admet Ext Ppb Applicability#Md
6.61541
Fda Maximum Daily Dose (Fdamdd)
0.017
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.13863
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.381
Admet Ext Hepatotoxic Applicability#Md
5.76589
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.341064
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999997
Quantitative Estimate Of Drug Likeness（Qed）
0.573