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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 7Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24835
- Core Entity Id
- 30799
- Source Entity Count
- 1
- Preferred Name
- Nonane
- Name En
- Pubchem Id
- 8141
- Smiles Canonical
- CCCCCCCCC
- Molecular Formula
- C9H20
- Molecular Weight
- 128.2590
- Inchikey
- BKIMMITUMNQMOS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3
- Isomeric Smiles
- CCCCCCCCC
- Cas Id
- 111-84-2
- Ob Score
- 29.2290
- Mol Logp
- 3.7569
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4780
- Polar Surface Area
- 0.0000
- Molecular Volume
- 140.9700
- Alogp
- 4.4770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nonane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nonane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nonane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nonane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
nonane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
鱼腥草;威灵仙;生姜;独活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Clematis hexapetala;SHENG JIANG;DU HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Houttuynia cordata;Chinese Clematis Root;Fresh Common Ginger;Doubleteeth Pubescent Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
111-84-2
Role
alias
Source
HERB_v2
Preferred
No
Name
111-84-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 6081
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 6081
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 107
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 107
Role
alias
Source
HERB_v2
Preferred
No
Name
Iotrochotin
Role
alias
Source
HERB_v2
Preferred
No
Name
Iotrochotin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lodyne S
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lodyne S
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonyl hydride
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonyl hydride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shellsol 140
Role
alias
Source
HERB_v2
Preferred
No
Name
Shellsol 140
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Nonane
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Nonane
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-nonane
Role
alias
Source
TCMBank
Preferred
No
Name
nonan
Role
alias
Source
HERB_v2
Preferred
No
Name
nonan
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64);15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal;wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30);1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal;wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
鱼腥草;威灵仙;生姜;独活Clematis hexapetala;SHENG JIANG;DU HUOHouttuynia cordata;Chinese Clematis Root;Fresh Common Ginger;Doubleteeth Pubescent Angelica111-84-2CCRIS 6081HSDB 107IotrochotinLodyne SNonyl hydrideShellsol 140n-Nonanenonan2.清热药(64-64);15.祛风湿药(23-26)heat-clearing medicinal;wind-dampness dispelling medicinal3.清热解毒药(30-30);1.祛风湿散寒药(13-13)heat-clearing and detoxicating medicinal;wind-dampness dispelling and cold dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
111-84-2
Hit
C0251
Herb
HBIN037251HBIN037160
Npass
NPC227986
Tcmid
1567423143
Tcmsp
MOL004783
Sym Map
SMIT00575SMIT01537
Tcm Id
2266
Pub Chem
8141
Tcmbank
TCMBANKIN055619TCMBANKIN060942
Etcm Ingredient
nonane
Itcmdb Generated
ITX-INGREDIENT-0F0A5D1379D8ITX-INGREDIENT-F2F0CBCAD1E3
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.43552
Jx
2.59508
Jy
2.59508
Bic
0.4785
Cic
1.7344
Phi
8
Sic
0.45285
Log D
4.477
Sc 0
9
Sc 1
8
Sc 2
7
Type
Other ingredients
Alog P
4.477
Chi 0
6.94974
Chi 1
4.41421
Chi 2
2.76776
In Ch I
InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3
Mol Wt
128.259
Pmi X
3.72225
Cas Id
111-84-2
Energy
-0.61
Sc 3 C
0
Sc 3 P
6
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
30
37 Flag
37
Chi 3 C
0
Chi 3 P
1.7071
Chi V 0
6.94974
Chi V 1
4.41421
Chi V 2
2.76776
C Count
9
Kappa 1
9
Kappa 2
8
Kappa 3
8
Mol Log P
3.756900000000003
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
43.211
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
-1e-05
Iac Mean
0.89357
In Ch Ikey
BKIMMITUMNQMOS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.22929.22940669
Suppress
0
Tcm Name
鱼腥草;威灵仙;生姜;独活
Admet Bbb
1.23
Chi V 3 C
0
Chi V 3 P
1.7071
Es Sum D O
0
Es Sum T N
0
E Adj Equ
48.5042
E Adj Mag
53.303
Hba Count
0
Hbd Count
0
Iac Total
25.9136
Jurs Rasa
1
Jurs Rncg
0.12829
Jurs Rncs
8.76954
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
333.548
Jurs Tasa
333.548
Jurs Tpsa
0
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
45.8261
Shadow Xz
37.9511
Shadow Yz
11.1178
Shadow Nu
3.95466
Tcm Name2
Clematis hexapetala;SHENG JIANG;DU HUO
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/nonane.mol2
Chi V 3 Ch
0
Dipole Mag
0
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9
Kappa 2 Am
8
Kappa 3 Am
8
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
Es Sum S Ch3
4.527
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-333.548
Jurs Dpsa 3
19.609
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.50921
Jurs Fnsa 3
-0.05879
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
333.548
Jurs Pnsa 2
-169.843
Jurs Pnsa 3
-19.609
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
111.254
Jurs Wnsa 2
-56.6507
Jurs Wnsa 3
-6.54055
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Houttuynia cordata;Chinese Clematis Root;Fresh Common Ginger;Doubleteeth Pubescent Angelica
Level1 Name
2.清热药(64-64);15.祛风湿药(23-26)
Level2 Name
3.清热解毒药(30-30);1.祛风湿散寒药(13-13)
Admet Psa 2 D
0
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
9.972
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
0
Num H Donors
0
Admet Alog P98
4.477
Admet Ext Ppb
-0.254505
Drug Likeness
0.478
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
0
Es Count S Ch3
2
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
0
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
3.02091
Shadow Xyfrac
0.76534
Shadow Xzfrac
0.83006
Shadow Yzfrac
0.73429
Strain Energy
0
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
128.157
Molecular Sasa
361.483
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4465
Shadow Ylength
4.45292
Shadow Zlength
3.40017
Level1 Name En
heat-clearing medicinal;wind-dampness dispelling medicinal
Level2 Name En
heat-clearing and detoxicating medicinal;wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCC
Molecular Savol
305.629
Molecule Weight
128.29
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.474915
Admet Solubility
-3.861
Canonical Smiles
CCCCCCCCC
Herb Alias Names
n-Nonane111-84-2Nonyl hydrideShellsol 140nonanIotrochotinCCRIS 6081HSDB 107Lodyne S
Minimized Energy
-0.61
Molecular Weight
142.170
Molecular Volume
140.97
Molecular Weight
128.255
Molecule Formula
C9H20
Num Macro Chains
0
Molecular Formula
C10H22
Molecular Formula
C9H20
Molecular Formula
C9H20
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.753
Admet Ext Hepatotoxic
-5.32273
Admet Unknown Alog P98
0
Molecular Surface Area
182.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.46981
Fda Maximum Daily Dose (Fdamdd)
0.025
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.0372
Admet Ext Ppb Applicability#Mdpvalue
0.999769
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
5.09102
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00272
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.492