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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 5Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21458
- Core Entity Id
- 27037
- Source Entity Count
- 1
- Preferred Name
- Hexene
- Name En
- Pubchem Id
- 11597
- Smiles Canonical
- CCCCC=C
- Molecular Formula
- C6H12
- Molecular Weight
- 84.1620
- Inchikey
- LIKMAJRDDDTEIG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3
- Isomeric Smiles
- CCCCC=C
- Cas Id
- 153522-12-4
- Ob Score
- 60.0136
- Mol Logp
- 2.3626
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3640
- Polar Surface Area
- 0.0000
- Molecular Volume
- 91.2300
- Alogp
- 2.7180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hexene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hexene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hexene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-HEXENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-HEXENE
Role
alias
Source
HERB_v2
Preferred
No
Name
1-n-Hexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-n-Hexene
Role
alias
Source
HERB_v2
Preferred
No
Name
592-41-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
592-41-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Butylethylene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butylethylene
Role
alias
Source
HERB_v2
Preferred
No
Name
Dialene 6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dialene 6
Role
alias
Source
HERB_v2
Preferred
No
Name
Hex-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hex-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexene-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexene-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexylene
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexylene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hexene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
金银花(忍冬)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN YIN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Honeysuckle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-HEXENE1-n-Hexene592-41-6ButylethyleneDialene 6Hex-1-eneHexene-1Hexylene金银花(忍冬)JIN YIN HUAJapanese Honeysuckle
Cross References
Trusted external identifiers retained for this final record.
Cas
153522-12-4
Herb
HBIN029339HBIN002586
Npass
NPC178306
Tcmid
9519
Tcmsp
MOL003033
Sym Map
SMIT05176SMIT15754
Pub Chem
11597
Tcmbank
TCMBANKIN050921TCMBANKIN060813
Etcm Ingredient
1-Hexene
Itcmdb Generated
ITX-INGREDIENT-190E3B486216ITX-INGREDIENT-B63C32CB880E
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.58496
Jx
2.4884
Jy
2.4884
Bic
1
Cic
-0.00001
Phi
4.53459
Sic
1
Log D
2.718
Sc 0
6
Sc 1
5
Sc 2
4
Type
Other ingredients
Alog P
2.718
Chi 0
4.82842
Chi 1
2.91421
Chi 2
1.7071
In Ch I
InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3
Mol Wt
84.16199999999999
Pmi X
1.95586
Cas Id
153522-12-4
Energy
-0.25
Sc 3 C
0
Sc 3 P
3
Smiles
C([H])([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
18
Chi 3 C
0
Chi 3 P
0.9571
Chi V 0
4.40577
Chi V 1
2.5236
Chi V 2
1.4309
Kappa 1
6
Kappa 2
5
Kappa 3
5.33333
Mol Log P
2.3626
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
29.452
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
0
Dipole Z
-0.00001
Iac Mean
0.91829
In Ch Ikey
LIKMAJRDDDTEIG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
60.0136443160.014
Suppress
0
Tcm Name
金银花(忍冬)
Admet Bbb
0.686
Chi V 3 C
0
Chi V 3 P
0.7618
Es Sum D O
0
Es Sum T N
0
E Adj Equ
22.6095
E Adj Mag
24
Hba Count
0
Hbd Count
0
Iac Total
16.5293
Jurs Rasa
1
Jurs Rncg
0.25675
Jurs Rncs
17.4259
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
252.153
Jurs Tasa
252.153
Jurs Tpsa
0
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
30.9441
Shadow Xz
26.4138
Shadow Yz
10.93
Shadow Nu
2.82995
Tcm Name2
JIN YIN HUA
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/2003_3d_all/3834.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
5.73999
Kappa 2 Am
4.73999
Kappa 3 Am
5.10496
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
3.598
Es Sum Dds N
0
Es Sum Ds Ch
1.961
Es Sum Dss C
0
Es Sum S Ch3
2.184
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-252.153
Jurs Dpsa 3
18.2317
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.40107
Jurs Fnsa 3
-0.07231
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
252.153
Jurs Pnsa 2
-101.129
Jurs Pnsa 3
-18.2317
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
63.5813
Jurs Wnsa 2
-25.5
Jurs Wnsa 3
-4.59718
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Japanese Honeysuckle
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
3.755
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
2.718
Admet Ext Ppb
-1.21077
Drug Likeness
0.364
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
0
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
0
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.98226
Shadow Xyfrac
0.72493
Shadow Xzfrac
0.80725
Shadow Yzfrac
0.72463
Strain Energy
0
Es Count Ss Ch2
3
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
84.0939
Molecular Sasa
279.715
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.62276
Shadow Ylength
4.43587
Shadow Zlength
3.40032
Admet Bbb Level
1
Isomeric Smiles
CCCCC=C
Molecular Savol
240.8
Molecule Weight
84.18
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
2.1931
Admet Solubility
-2.383
Canonical Smiles
CCCCC=C
Herb Alias Names
1-HEXENEHex-1-ene592-41-6Hexene-11-n-HexeneButylethyleneHexyleneButyl ethyleneDialene 6
Minimized Energy
-0.25
Molecular Weight
84.090
Molecular Volume
91.23
Molecular Weight
84.1595
Molecule Formula
C6H12
Num Macro Chains
0
Molecular Formula
C6H12
Molecular Formula
C6H12
Molecular Formula
C6H12
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.863
Admet Ext Hepatotoxic
-6.07879
Admet Unknown Alog P98
0
Molecular Surface Area
124.52
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
9.10641
Fda Maximum Daily Dose (Fdamdd)
0.025
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.8192
Admet Ext Ppb Applicability#Mdpvalue
0.994866
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.83906
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004336
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.538933
Quantitative Estimate Of Drug Likeness（Qed）
0.364