Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27844
- Core Entity Id
- 34132
- Source Entity Count
- 1
- Preferred Name
- Nonanoic acid
- Name En
- Pubchem Id
- 8158
- Smiles Canonical
- CCCCCCCCC(=O)O
- Molecular Formula
- C9H18O2
- Molecular Weight
- 158.2410
- Inchikey
- FBUKVWPVBMHYJY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
- Isomeric Smiles
- CCCCCCCCC(=O)O
- Cas Id
- 112-05-0
- Ob Score
- 40.5089
- Mol Logp
- 2.8216
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5780
- Polar Surface Area
- 37.2900
- Molecular Volume
- 151.9400
- Alogp
- 3.1990
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nonanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nonanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nonanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nonanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nonanoicacid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
西洋参;双边栝楼;三七;栝楼;干地黄;党参;柴胡(北柴胡)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI YANG SHEN;SHUANG BIAN GUA LOU;SAN QI;GUA LOU;GAN DI HUANG;DANG SHEN;CHAI HU;HUAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
American Ginseng;Rosthorn Snakegourd;Sanchi;Mongolian Snakegourd;Adhesive Rehmannia Dried Root;Pilose Asiabell;Chinese Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Octanecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Octanecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
112-05-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
112-05-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pelargic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pelargic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Pelargonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Pelargonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Nonanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Nonanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Nonoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Nonoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Nonylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Nonylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
pelargonic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白茅根;川芎;鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI MAO GEN;CHUAN XIONG;Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Nonanoicacid西洋参;双边栝楼;三七;栝楼;干地黄;党参;柴胡(北柴胡)XI YANG SHEN;SHUANG BIAN GUA LOU;SAN QI;GUA LOU;GAN DI HUANG;DANG SHEN;CHAI HU;HUAI HUAmerican Ginseng;Rosthorn Snakegourd;Sanchi;Mongolian Snakegourd;Adhesive Rehmannia Dried Root;Pilose Asiabell;Chinese Thorowax1-Octanecarboxylic acid112-05-0Nonoic acidNonylic acidPelargic acidPelargonic acidn-Nonanoic acidn-Nonoic acidn-Nonylic acid白茅根;川芎;鱼腥草BAI MAO GEN;CHUAN XIONG;Houttuynia cordata7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
112-05-0
Hit
C0582
Herb
HBIN037254HBIN039071
Npass
NPC261080
Tcmid
1567523252
Tcmsp
MOL003050
Sym Map
SMIT00175SMIT02604
Tcm Id
223923628204282342923430
Pub Chem
8158
Tcmbank
TCMBANKIN056778TCMBANKIN057712TCMBANKIN060944
Etcm Ingredient
Nonanoicacid
Itcmdb Generated
ITX-INGREDIENT-1DCB91ADB13FITX-INGREDIENT-DD698D0265A1ITX-INGREDIENT-4687E2919FF4
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.404
Jx
2.78977
Jy
2.86932
Bic
0.69491
Cic
1.05542
Phi
7.4737
Sic
0.69491
Log D
1.75
Sc 0
11
Sc 1
10
Sc 2
10
Alog P
3.199
Chi 0
8.52709
Chi 1
5.27005
Chi 2
3.95028
In Ch I
InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
Mol Wt
158.241
Pmi X
9.63715
Cas Id
112-05-0
Energy
0.79
Sc 3 C
1
Sc 3 P
8
Smiles
C([H])([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H]
Zagreb
40
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
2.13502
Chi V 0
7.3052
Chi V 1
4.48839
Chi V 2
2.9115
C Count
9
Kappa 1
11
Kappa 2
8.1
Kappa 3
10
Mol Log P
2.821600000000001
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
44.876
Chi 3 Ch
0
Dipole X
4.25568
Dipole Y
0.22462
Dipole Z
0.00044
Iac Mean
1.21701
In Ch Ikey
FBUKVWPVBMHYJY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
40.50885840.509
Suppress
1
Tcm Name
西洋参;双边栝楼;三七;栝楼;干地黄;党参;柴胡(北柴胡)
Admet Bbb
0.232
Chi V 3 C
0.06454
Chi V 3 P
1.74419
Es Sum D O
10.088
Es Sum T N
0
E Adj Equ
72.1928
E Adj Mag
86.4386
Hba Count
1
Hbd Count
0
Iac Total
35.2935
Jurs Rasa
0.70857
Jurs Rncg
0.33956
Jurs Rncs
18.1916
Jurs Rpcg
0.88513
Jurs Rpcs
8.76511
Jurs Rpsa
0.29142
Jurs Sasa
362.675
Jurs Tasa
256.984
Jurs Tpsa
105.691
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
52.0785
Shadow Xz
40.8576
Shadow Yz
13.3102
Shadow Nu
4.25987
Tcm Name2
XI YANG SHEN;SHUANG BIAN GUA LOU;SAN QI;GUA LOU;GAN DI HUANG;DANG SHEN;CHAI HU;HUAI HU
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/6340.mol2
Reference
2660
Chi V 3 Ch
0
Dipole Mag
4.2616
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
8.316
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.63
Kappa 2 Am
7.73384
Kappa 3 Am
9.62999
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
0
Es Sum Dss C
-0.667
Es Sum S Ch3
2.177
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-283.455
Jurs Dpsa 3
45.4277
Jurs Fnsa 1
0.89078
Jurs Fnsa 2
-0.87031
Jurs Fnsa 3
-0.11547
Jurs Fpsa 1
0.10921
Jurs Fpsa 2
0.03185
Jurs Fpsa 3
0.00979
Jurs Pnsa 1
323.065
Jurs Pnsa 2
-315.637
Jurs Pnsa 3
-41.8759
Jurs Ppsa 1
39.6103
Jurs Ppsa 3
3.55177
Jurs Wnsa 1
117.168
Jurs Wnsa 2
-114.474
Jurs Wnsa 3
-15.1874
Jurs Wpsa 1
14.3657
Jurs Wpsa 3
1.28814
Num Pi Bonds
0
Tcm Name En
American Ginseng;Rosthorn Snakegourd;Sanchi;Mongolian Snakegourd;Adhesive Rehmannia Dried Root;Pilose Asiabell;Chinese Thorowax
Level1 Name
7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)
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
7.25
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
3.199
Admet Ext Ppb
1.11633
Drug Likeness
0.578
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
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
18
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
3.79681
Shadow Xyfrac
0.68036
Shadow Xzfrac
0.82952
Shadow Yzfrac
0.74074
Strain Energy
1.59
Es Count Ss Ch2
7
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
158.131
Molecular Sasa
376.997
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.485
Shadow Ylength
5.28441
Shadow Zlength
3.40034
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCCC(=O)O
Molecular Savol
322.848
Molecule Weight
158.239|158.27
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.98201
Admet Solubility
-2.302
Canonical Smiles
CCCCCCCCC(=O)O
Herb Alias Names
Pelargonic acid112-05-0n-Nonanoic acidNonoic acidNonylic acidPelargic acid1-Octanecarboxylic acidn-Nonylic acidn-Nonoic acid
Minimized Energy
-0.8
Molecular Weight
413.150
Molecular Volume
151.94
Molecular Weight
158.238
Molecule Formula
C9H18O2
Num Macro Chains
0
Molecular Formula
C22H23NO7
Molecular Formula
C9H18O2
Molecular Formula
C9H18O2
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
175.0
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
-2.876
Admet Ext Hepatotoxic
-16.7239
Admet Unknown Alog P98
0
Molecular Surface Area
197.95
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
0.209
Admet Ext Ppb Applicability#Md
7.95219
Fda Maximum Daily Dose (Fdamdd)
0.473
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.39793
Admet Ext Ppb Applicability#Mdpvalue
0.999991
Molecular Fractional Polar Surface Area
0.188
Admet Ext Hepatotoxic Applicability#Md
5.76664
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.627325
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999997
Quantitative Estimate Of Drug Likeness（Qed）
0.709