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Herb: 5Ingredient: 1Target: 6Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8936
- Core Entity Id
- 13100
- Source Entity Count
- 1
- Preferred Name
- 8-nonenoic acid
- Name En
- Pubchem Id
- 35860
- Smiles Canonical
- C=CCCCCCCC(=O)O
- Molecular Formula
- C9H16O2
- Molecular Weight
- 156.2250
- Inchikey
- AWQOXJOAQMCOED-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h2H,1,3-8H2,(H,10,11)
- Isomeric Smiles
- C=CCCCCCCC(=O)O
- Cas Id
- 31642-67-8
- Ob Score
- 52.3130
- Mol Logp
- 2.5976
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4540
- Polar Surface Area
- 37.2900
- Molecular Volume
- 137.5400
- Alogp
- 2.8080
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-NONENOIC ACID
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-Nonenoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8-Nonenoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-nonenoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-nonenoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
0QA4Y5MV0O
Role
alias
Source
itcmdb_public
Preferred
No
Name
0QA4Y5MV0O
Role
alias
Source
HERB_v2
Preferred
No
Name
31642-67-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
31642-67-8
Role
alias
Source
HERB_v2
Preferred
No
Name
31642-67-8
Role
alias
Source
TCMBank
Preferred
No
Name
8-Nonenoic acid, 97%
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Nonenoic acid, 97%
Role
alias
Source
HERB_v2
Preferred
No
Name
8-nonenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
8-nonylenic acid
Role
alias
Source
TCMBank
Preferred
No
Name
8-nonylenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
8-nonylenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
C9:1n-1
Role
alias
Source
HERB_v2
Preferred
No
Name
C9:1n-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA01030028
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD02258721
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD02258721
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0QA4Y5MV0O
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0QA4Y5MV0O
Role
alias
Source
itcmdb_public
Preferred
No
Name
non-8-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
non-8-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
non-8-enoicacid
Role
alias
Source
itcmdb_public
Preferred
No
Name
白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dahurian Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
0QA4Y5MV0O31642-67-88-Nonenoic acid, 97%8-nonylenic acidC9:1n-1LMFA01030028MFCD02258721UNII-0QA4Y5MV0Onon-8-enoic acidnon-8-enoicacid白芷BAI ZHIDahurian Angelica
Cross References
Trusted external identifiers retained for this final record.
Cas
31642-67-8
Herb
HBIN013837
Npass
NPC269680
Tcmid
1568631718
Tcmsp
MOL004619
Sym Map
SMIT06508SMIT16888SMIT19391
Pub Chem
35860
Tcmbank
TCMBANKIN017818TCMBANKIN051803
Etcm Ingredient
8-Nonenoic acid
Itcmdb Generated
ITX-INGREDIENT-4E2229E77A14ITX-INGREDIENT-53DFCCAC340F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.73215
Jx
2.84079
Jy
2.92134
Bic
0.76211
Cic
0.72727
Phi
7.04851
Sic
0.78977
Log D
1.36
Sc 0
11
Sc 1
10
Sc 2
10
Alog P
2.808
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/h2H,1,3-8H2,(H,10,11)
Mol Wt
156.225
Pmi X
9.13419
Cas Id
31642-67-8
Energy
0.82
Sc 3 C
1
Sc 3 P
8
Smiles
C=CCCCCCCC(=O)O
Zagreb
40
Chi 3 C
0.40824
Chi 3 P
2.13502
Chi V 0
6.88255
Chi V 1
4.09778
Chi V 2
2.6353
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
44.92
Chi 3 Ch
0
Dipole X
5.17357
Dipole Y
0.16853
Dipole Z
0.00054
Iac Mean
1.2538
In Ch Ikey
AWQOXJOAQMCOED-UHFFFAOYSA-N
Is Chiral
0
Ob Score
52.31352.31304552.31304502
Suppress
1
Tcm Name
白芷
Admet Bbb
0.111
Chi V 3 C
0.06454
Chi V 3 P
1.54889
Es Sum D O
10.071
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
0.70437
Jurs Rncg
0.32263
Jurs Rncs
17.2848
Jurs Rpcg
0.88513
Jurs Rpcs
8.76511
Jurs Rpsa
0.29562
Jurs Sasa
359.695
Jurs Tasa
253.361
Jurs Tpsa
106.334
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
51.5484
Shadow Xz
40.6246
Shadow Yz
13.2804
Shadow Nu
4.23544
Tcm Name2
BAI ZHI
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/6347.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
5.17631
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
8.299
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
3.612
Es Sum Dds N
0
Es Sum Ds Ch
1.899
Es Sum Dss C
-0.687
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
-280.475
Jurs Dpsa 3
48.3193
Jurs Fnsa 1
0.88987
Jurs Fnsa 2
-0.91503
Jurs Fnsa 3
-0.12446
Jurs Fpsa 1
0.11012
Jurs Fpsa 2
0.03211
Jurs Fpsa 3
0.00987
Jurs Pnsa 1
320.085
Jurs Pnsa 2
-329.132
Jurs Pnsa 3
-44.7675
Jurs Ppsa 1
39.6103
Jurs Ppsa 3
3.55177
Jurs Wnsa 1
115.133
Jurs Wnsa 2
-118.387
Jurs Wnsa 3
-16.1027
Jurs Wpsa 1
14.2476
Jurs Wpsa 3
1.27755
Num Pi Bonds
0
Tcm Name En
Dahurian Angelica
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
5.468
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
2.808
Admet Ext Ppb
0.129987
Drug Likeness
0.454
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
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
1
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
3.87067
Shadow Xyfrac
0.67884
Shadow Xzfrac
0.82952
Shadow Yzfrac
0.74074
Strain Energy
1.59
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
156.115
Molecular Sasa
369.568
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4022
Shadow Ylength
5.27249
Shadow Zlength
3.40039
Admet Bbb Level
1
Isomeric Smiles
C=CCCCCCCC(=O)O
Molecular Savol
319.554
Molecule Weight
156.25
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.83997
Admet Solubility
-1.962
Canonical Smiles
C=CCCCCCCC(=O)O
Herb Alias Names
non-8-enoic acid31642-67-88-nonylenic acid0QA4Y5MV0OC9:1n-1MFCD02258721UNII-0QA4Y5MV0Onon-8-enoicacid8-Nonenoic acid, 97%
Minimized Energy
-0.77
Molecular Weight
156.120
Molecular Volume
137.54
Molecular Weight
156.22
Molecule Formula
C9H16O2
Num Macro Chains
0
Molecular Formula
C9H16O2
Molecular Formula
C9H16O2
Molecular Formula
C9H16O2
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6508.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.688
Admet Ext Hepatotoxic
-13.0395
Admet Unknown Alog P98
0
Molecular Surface Area
191.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
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
7.69917
Fda Maximum Daily Dose (Fdamdd)
0.026
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.534
Admet Ext Ppb Applicability#Mdpvalue
0.999999
Molecular Fractional Polar Surface Area
0.194
Admet Ext Hepatotoxic Applicability#Md
6.90835
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.007829
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.997031
Quantitative Estimate Of Drug Likeness（Qed）
0.454