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
- 28254
- Core Entity Id
- 34590
- Source Entity Count
- 1
- Preferred Name
- Oct
- Name En
- Pubchem Id
- 356
- Smiles Canonical
- CCCCCCCC
- Molecular Formula
- C8H18
- Molecular Weight
- 114.2320
- Inchikey
- TVMXDCGIABBOFY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
- Isomeric Smiles
- CCCCCCCC
- Cas Id
- 31372-91-5
- Ob Score
- 29.7160
- Mol Logp
- 3.3668
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4810
- Polar Surface Area
- 0.0000
- Molecular Volume
- 126.2200
- Alogp
- 4.0210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Octane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Oct
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oct
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oct
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Octane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Octane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Octane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Octane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
111-65-9
Role
alias
Source
HERB_v2
Preferred
No
Name
111-65-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oktan
Role
alias
Source
HERB_v2
Preferred
No
Name
Oktan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oktan [Polish]
Role
alias
Source
HERB_v2
Preferred
No
Name
Oktan [Polish]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oktanen
Role
alias
Source
HERB_v2
Preferred
No
Name
Oktanen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oktanen [Dutch]
Role
alias
Source
HERB_v2
Preferred
No
Name
Oktanen [Dutch]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ottani
Role
alias
Source
HERB_v2
Preferred
No
Name
Ottani
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ottani [Italian]
Role
alias
Source
HERB_v2
Preferred
No
Name
Ottani [Italian]
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Oktan
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Oktan
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-octane
Role
alias
Source
HERB_v2
Preferred
No
Name
n-octane
Role
alias
Source
itcmdb_public
Preferred
No
Name
octane
Role
alias
Source
HERB_v2
Preferred
No
Name
octane
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Octane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
n-Octane
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Octane111-65-9OktanOktan [Polish]OktanenOktanen [Dutch]OttaniOttani [Italian]n-Oktann-octane
Cross References
Trusted external identifiers retained for this final record.
Cas
111-65-931372-91-5
Herb
HBIN037187HBIN037715HBIN037791
Npass
NPC278711NPC89546
Tcmid
1596433748
Tcmsp
MOL002137
Sym Map
SMIT01546SMIT04438SMIT25790
Tcm Id
2255
Pub Chem
356
Tcmbank
TCMBANKIN060922TCMBANKIN056816
Etcm Ingredient
n-Octane
Itcmdb Generated
ITX-INGREDIENT-2F4AE685D452ITX-INGREDIENT-0CD75C936B01ITX-INGREDIENT-E72206B252F9
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.5
Jx
2.53006
Jy
2.53006
Bic
0.53431
Cic
1.5
Phi
7
Sic
0.5
Log D
4.021
Sc 0
8
Sc 1
7
Sc 2
6
Type
Other ingredients
Alog P
4.021
Chi 0
6.24264
Chi 1
3.91421
Chi 2
2.41421
In Ch I
InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
Mol Wt
114.232
Pmi X
3.10552
Cas Id
31372-91-5111-65-9
Energy
-0.5
Sc 3 C
0
Sc 3 P
5
Smiles
CCCCCCCC
Zagreb
26
Chi 3 C
0
Chi 3 P
1.4571
Chi V 0
6.24264
Chi V 1
3.91421
Chi V 2
2.41421
Kappa 1
8
Kappa 2
7
Kappa 3
7.19999
Mol Log P
3.366800000000002
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
38.61
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
-0.00001
Dipole Z
-0.00001
Iac Mean
0.89049
In Ch Ikey
TVMXDCGIABBOFY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.71597629.7159760729.716
Suppress
0
Tcm Name
独活;生姜
Admet Bbb
1.089
Chi V 3 C
0
Chi V 3 P
1.4571
Es Sum D O
0
Es Sum T N
0
E Adj Equ
39.3515
E Adj Mag
43.0196
Hba Count
0
Hbd Count
0
Iac Total
23.1528
Jurs Rasa
1
Jurs Rncg
0.14326
Jurs Rncs
9.72311
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
306.98
Jurs Tasa
306.98
Jurs Tpsa
0
Num Atoms
8
Num Bonds
7
Num Rings
0
Shadow Xy
41.2148
Shadow Xz
34.27
Shadow Yz
11.3005
Shadow Nu
3.59587
Tcm Name2
DU HUO; SHENG JIANG
V Adj Equ
48.5042
V Adj Mag
53.303
Mol2 Path
/TCM_database/2003_3d_all/6443.mol2
Reference
2
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
8
Kappa 2 Am
7
Kappa 3 Am
7.19999
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
4.511
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-306.98
Jurs Dpsa 3
18.1907
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.45602
Jurs Fnsa 3
-0.05926
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
306.98
Jurs Pnsa 2
-139.988
Jurs Pnsa 3
-18.1907
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
94.2366
Jurs Wnsa 2
-42.9735
Jurs Wnsa 3
-5.58417
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
DoubIeteeth Pubescent AngeIica; Fresh Common Ginger
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
8.488
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
4.021
Admet Ext Ppb
-0.444187
Drug Likeness
0.481
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
18
Num Ring Bonds
0
Organic Count
8
Rad Of Gyration
2.6537
Shadow Xyfrac
0.73252
Shadow Xzfrac
0.82437
Shadow Yzfrac
0.72222
Strain Energy
0
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
114.141
Molecular Sasa
336.703
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.2264
Shadow Ylength
4.60184
Shadow Zlength
3.4001
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCC
Molecular Savol
285.117
Molecule Weight
114.26
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.561927
Admet Solubility
-3.485
Canonical Smiles
CCCCCCCC
Herb Alias Names
octanen-octane111-65-9OktanOktanenOttanin-OktanOktanen [Dutch]Oktan [Polish]Ottani [Italian]
Minimized Energy
-0.5
Molecular Weight
114.140
Molecular Volume
126.22
Molecular Weight
114.23 g/mol
Molecule Formula
C8H18
Num Macro Chains
0
Molecular Formula
C8H18
Molecular Formula
C8H18
Molecular Formula
C8H18
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.191
Admet Ext Hepatotoxic
-4.78151
Admet Unknown Alog P98
0
Molecular Surface Area
165.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
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
8.44666
Fda Maximum Daily Dose (Fdamdd)
0.025
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.8485
Admet Ext Ppb Applicability#Mdpvalue
0.999797
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
5.01572
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004076
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.481