Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2286
- Core Entity Id
- 5729
- Source Entity Count
- 1
- Preferred Name
- Nonenoic acid
- Name En
- Pubchem Id
- 5312586
- Smiles Canonical
- CCCCCC/C=C\C(=O)O
- Molecular Formula
- C9H16O2
- Molecular Weight
- 156.2250
- Inchikey
- ADLXTJMPCFOTOO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
- Isomeric Smiles
- CCCCCCC=CC(=O)O
- Cas Id
- Ob Score
- 65.1700
- Mol Logp
- 2.5976
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4740
- Polar Surface Area
- 37.2900
- Molecular Volume
- 144.7400
- Alogp
- 3.1760
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Nonenic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Nonenic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-nonenic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-nonenic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nonenoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nonenoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nonenoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nonenoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nonenoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Nonenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Nonenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS028110115
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS028110115
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228993
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228993
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-049146
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-049146
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID8063171
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID8063171
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00022117
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00022117
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
non-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
non-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-nonenoic acid,9ci,8ci; (e)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2-Nonenic acid柴胡CHAI HUChinese ThorowaxAKOS028110115CHEBI:228993DB-049146DTXSID8063171NS00022117non-2-enoic acid2-nonenoic acid,9ci,8ci; (e)-form
Cross References
Trusted external identifiers retained for this final record.
Cas
29830-11-314812-03-4
Herb
HBIN006139HBIN006140HBIN037258HBIN006141
Npass
NPC62648NPC80053
Tcmid
1568531717
Tcmsp
MOL004591
Sym Map
SMIT06481SMIT16887
Tcm Id
8546
Pub Chem
531258697730
Tcmbank
TCMBANKIN047388TCMBANKIN060904TCMBANKIN022706
Etcm Ingredient
2-Nonenic acidNonenoic acid
Itcmdb Generated
ITX-INGREDIENT-1EFF31E6E6EAITX-INGREDIENT-D07528AAE492
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02716
Jx
3.00609
Jy
3.09317
Bic
0.8444
Cic
0.43226
Phi
7.04851
Sic
0.87504
Log D
1.727
Sc 0
11
Sc 1
10
Sc 2
10
Type
Other ingredients
Alog P
3.176
Chi 0
8.52709
Chi 1
5.27005
Chi 2
3.95028
In Ch I
InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
Mol Wt
156.225
Pmi X
20.1572
Energy
2.66
Sc 3 C
1
Sc 3 P
8
Smiles
C([H])([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C([H])/C(=O)O[H]CCCCCCC=CC(=O)O
Zagreb
40
Chi 3 C
0.40824
Chi 3 P
2.13502
Chi V 0
7.04569
Chi V 1
4.16509
Chi V 2
2.58994
Kappa 1
11
Kappa 2
8.1
Kappa 3
10
Mol Log P
2.5976
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
46.044
Chi 3 Ch
0
Dipole X
3.91292
Dipole Y
1.33212
Dipole Z
0.00042
Iac Mean
1.2538
In Ch Ikey
ADLXTJMPCFOTOO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
65.1765.1703419965.170342
Suppress
0
Tcm Name
柴胡
Admet Bbb
0.225
Chi V 3 C
0.0527
Chi V 3 P
1.48477
Es Sum D O
10.001
Es Sum T N
0
E Adj Equ
72.1928
E Adj Mag
86.4386
Hba Count
1
Hbd Count
0
Iac Total
33.8526
Jurs Rasa
0.71714
Jurs Rncg
0.33473
Jurs Rncs
17.7178
Jurs Rpcg
0.97795
Jurs Rpcs
9.92051
Jurs Rpsa
0.28285
Jurs Sasa
356.324
Jurs Tasa
255.535
Jurs Tpsa
100.79
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
51.4808
Shadow Xz
39.0649
Shadow Yz
15.1544
Shadow Nu
4.08957
Tcm Name2
CHAI HU
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/6346.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.13346
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
8.229
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.37
Kappa 2 Am
7.47672
Kappa 3 Am
9.36999
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
2.934
Es Sum Dss C
-0.847
Es Sum S Ch3
2.159
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-275.172
Jurs Dpsa 3
43.5077
Jurs Fnsa 1
0.88612
Jurs Fnsa 2
-0.86921
Jurs Fnsa 3
-0.11352
Jurs Fpsa 1
0.11387
Jurs Fpsa 2
0.03287
Jurs Fpsa 3
0.00858
Jurs Pnsa 1
315.748
Jurs Pnsa 2
-309.72
Jurs Pnsa 3
-40.4498
Jurs Ppsa 1
40.5764
Jurs Ppsa 3
3.05789
Jurs Wnsa 1
112.509
Jurs Wnsa 2
-110.361
Jurs Wnsa 3
-14.4133
Jurs Wpsa 1
14.4584
Jurs Wpsa 3
1.0896
Num Pi Bonds
0
Tcm Name En
Chinese Thorowax
Admet Psa 2 D
38.116
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.688
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
2
Num H Donors
1
Admet Alog P98
3.176
Admet Ext Ppb
-0.083237
Drug Likeness
0.474
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
2
Es Count Dss C
1
Es Count S Ch3
1
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
1
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
2.46056
Shadow Xyfrac
0.62761
Shadow Xzfrac
0.82619
Shadow Yzfrac
0.75555
Strain Energy
1.73
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
156.115
Molecular Sasa
370.536
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9057
Shadow Ylength
5.8987
Shadow Zlength
3.40027
Admet Bbb Level
1
Isomeric Smiles
CCCCCCC=CC(=O)O
Molecular Savol
320.561
Molecule Weight
156.25
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.06645
Admet Solubility
-2.381
Canonical Smiles
CCCCCCC=CC(=O)O
Herb Alias Names
non-2-enoic acidNonenoic acidDTXSID8063171CHEBI:228993AKOS028110115DB-049146NS00022117
Minimized Energy
0.93
Molecular Weight
156.120
Molecular Volume
144.74
Molecular Weight
156.22 g/mol156.222
Num Macro Chains
0
Molecular Formula
C9H16O2
Molecular Formula
C9H16O2
Molecular Formula
C9H16O2
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
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.035
Admet Ext Hepatotoxic
-9.14774
Admet Unknown Alog P98
0
Molecular Surface Area
193.64
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.213
Admet Ext Ppb Applicability#Md
10.0881
Fda Maximum Daily Dose (Fdamdd)
0.019
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.5737
Admet Ext Ppb Applicability#Mdpvalue
0.882489
Molecular Fractional Polar Surface Area
0.192
Admet Ext Hepatotoxic Applicability#Md
10.1069
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.047274
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.071067
Quantitative Estimate Of Drug Likeness（Qed）
0.474