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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10678
- Core Entity Id
- 15030
- Source Entity Count
- 1
- Preferred Name
- Amyltoluene
- Name En
- Pubchem Id
- 14109
- Smiles Canonical
- CCCCCCC1=CC=CC=C1
- Molecular Formula
- C12H18
- Molecular Weight
- 162.2760
- Inchikey
- LTEQMZWBSYACLV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3
- Isomeric Smiles
- CCCCCCC1=CC=CC=C1
- Cas Id
- 74296-34-7
- Ob Score
- 18.3670
- Mol Logp
- 3.8094
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5770
- Polar Surface Area
- 0.0000
- Molecular Volume
- 154.6900
- Alogp
- 4.5970
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amyltoluene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Amyltoluene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Amyltoluene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Amyltoluene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Phenylhexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Phenylhexane
Role
alias
Source
HERB_v2
Preferred
No
Name
1077-16-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
1077-16-3
Role
alias
Source
HERB_v2
Preferred
No
Name
6-PHENYLHEXANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-PHENYLHEXANE
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, hexyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, hexyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 214-070-7
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 214-070-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexane, 1-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexane, 1-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00009526
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00009526
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-HEXYLBENZENE
Role
alias
Source
HERB_v2
Preferred
No
Name
N-HEXYLBENZENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-8E3D1A2BZP
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8E3D1A2BZP
Role
alias
Source
itcmdb_public
Preferred
No
Name
西洋参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI YANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
American Ginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Phenylhexane1077-16-36-PHENYLHEXANEBenzene, hexyl-EINECS 214-070-7Hexane, 1-phenyl-HexylbenzeneMFCD00009526N-HEXYLBENZENEUNII-8E3D1A2BZP西洋参XI YANG SHENAmerican Ginseng
Cross References
Trusted external identifiers retained for this final record.
Cas
74296-34-7
Herb
HBIN002986HBIN015953
Npass
NPC11099
Tcmid
17110
Tcmsp
MOL011447
Sym Map
SMIT12344SMIT17185
Pub Chem
14109
Tcmbank
TCMBANKIN060919TCMBANKIN053843
Etcm Ingredient
1-Phenylhexane
Itcmdb Generated
ITX-INGREDIENT-008711F19C22ITX-INGREDIENT-E23EE2C5E6FB
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.62581
Jx
2.15779
Jy
2.15779
Bic
0.67209
Cic
0.95914
Phi
4.51334
Sic
0.73245
Log D
4.597
Sc 0
12
Sc 1
12
Sc 2
13
Type
Other ingredients
Alog P
4.597
Chi 0
8.64841
Chi 1
5.93185
Chi 2
4.35337
In Ch I
InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3
Mol Wt
162.276
Pmi X
16.7943
Cas Id
74296-34-7
Energy
12.17
Sc 3 C
1
Sc 3 P
14
Smiles
CCCCCCC1=CC=CC=C1
Zagreb
50
Chi 3 C
0.20412
Chi 3 P
3.19067
Chi V 0
7.92228
Chi V 1
4.97134
Chi V 2
3.29625
Kappa 1
10.0833
Kappa 2
6.50887
Kappa 3
4.59183
Mol Log P
3.809400000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
54.104
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
0.97095
In Ch Ikey
LTEQMZWBSYACLV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
18.36718.36707518.36707503
Suppress
0
Tcm Name
西洋参
Admet Bbb
1.267
Chi V 3 C
0.11785
Chi V 3 P
2.16182
Es Sum D O
0
Es Sum T N
0
E Adj Equ
98.1059
E Adj Mag
122.211
Hba Count
0
Hbd Count
0
Iac Total
29.1285
Jurs Rasa
1
Jurs Rncg
0.09948
Jurs Rncs
6.75183
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
363.738
Jurs Tasa
363.738
Jurs Tpsa
0
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
54.6724
Shadow Xz
38.0281
Shadow Yz
16.2844
Shadow Nu
3.93486
Tcm Name2
XI YANG SHEN
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/6796.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
9.30912
Kappa 2 Am
5.81795
Kappa 3 Am
3.99825
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.747
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.48
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
2.252
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-363.738
Jurs Dpsa 3
20.701
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.65711
Jurs Fnsa 3
-0.05692
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
363.738
Jurs Pnsa 2
-239.013
Jurs Pnsa 3
-20.701
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
132.306
Jurs Wnsa 2
-86.9381
Jurs Wnsa 3
-7.52977
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
American Ginseng
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
6.686
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
4.597
Admet Ext Ppb
3.35806
Drug Likeness
0.577
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
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
18
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
2.59217
Shadow Xyfrac
0.66056
Shadow Xzfrac
0.83582
Shadow Yzfrac
0.77419
Strain Energy
13.49
Es Count Ss Ch2
5
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
162.141
Molecular Sasa
391.046
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3801
Shadow Ylength
6.18572
Shadow Zlength
3.4004
Admet Bbb Level
0
Isomeric Smiles
CCCCCCC1=CC=CC=C1
Molecular Savol
336.86
Molecule Weight
162.3
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.016625
Admet Solubility
-4.449
Canonical Smiles
CCCCCCC1=CC=CC=C1
Herb Alias Names
Hexylbenzene1-Phenylhexane1077-16-3N-HEXYLBENZENEBenzene, hexyl-Hexane, 1-phenyl-UNII-8E3D1A2BZP6-PHENYLHEXANEEINECS 214-070-7MFCD00009526
Minimized Energy
-1.32
Molecular Weight
162.140
Molecular Volume
154.69
Molecular Weight
162.27
Num Macro Chains
0
Molecular Formula
C12H18
Molecular Formula
C12H18
Molecular Formula
C12H18
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.463
Admet Ext Hepatotoxic
-7.85426
Admet Unknown Alog P98
0
Molecular Surface Area
200.22
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
9.35098
Fda Maximum Daily Dose (Fdamdd)
0.038
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.29516
Admet Ext Ppb Applicability#Mdpvalue
0.986664
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
6.37226
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.667026
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999814
Quantitative Estimate Of Drug Likeness（Qed）
0.577