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Herb: 11Ingredient: 1Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1892
- Core Entity Id
- 5290
- Source Entity Count
- 1
- Preferred Name
- 2-heptanol
- Name En
- Pubchem Id
- 10976
- Smiles Canonical
- CCCCC[C@@H](C)O
- Molecular Formula
- C7H16O
- Molecular Weight
- 116.2040
- Inchikey
- CETWDUZRCINIHU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3
- Isomeric Smiles
- CCCCCC(C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9475
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5560
- Polar Surface Area
- 20.2300
- Molecular Volume
- 118.3300
- Alogp
- 2.2600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Heptanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Heptanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Heptanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-heptanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-heptanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-heptanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Methylhexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methylhexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
189056-EP2380568A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
189056-EP2380568A1
Role
alias
Source
TCMBank
Preferred
No
Name
2-Heptyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Heptyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxyheptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxyheptane
Role
alias
Source
HERB_v2
Preferred
No
Name
543-49-7
Role
alias
Source
HERB_v2
Preferred
No
Name
543-49-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amyl methyl carbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Amyl methyl carbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptanol-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptanol-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl amyl carbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl amyl carbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
s-Heptyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
s-Heptyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Methylhexanol189056-EP2380568A12-Heptyl alcohol2-Hydroxyheptane543-49-7Amyl methyl carbinolHeptan-2-olHeptanol-2Methyl amyl carbinols-Heptyl alcohol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005660
Npass
NPC110884
Tcmid
9408
Sym Map
SMIT15729
Tcm Id
8642
Pub Chem
10976
Tcmbank
TCMBANKIN048381TCMBANKIN056069
Etcm Ingredient
2-Heptanol
Itcmdb Generated
ITX-INGREDIENT-F1D5C250BD16ITX-INGREDIENT-F8912C47D1CE
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.5
Jx
2.67263
Jy
2.72993
Bic
0.89051
Cic
0.5
Phi
5.07815
Sic
0.83333
Log D
2.26
Sc 0
8
Sc 1
7
Sc 2
7
Type
Other ingredients
Alog P
2.26
Chi 0
6.40577
Chi 1
3.77005
Chi 2
2.88962
In Ch I
InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3
Mol Wt
116.204
Pmi X
10.795610.7974
Energy
-0.05
Sc 3 C
1
Sc 3 P
5
Smiles
C([H])([H])([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O[H]CCCCCC(C)O
Zagreb
28
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
1.38502
Chi V 0
5.85299
Chi V 1
3.4509
Chi V 2
2.3448
C Count
7
Kappa 1
8
Kappa 2
5.14285
Kappa 3
7.19999
Mol Log P
1.9475
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
35.754
Chi 3 Ch
0
Dipole X
-0.68613-0.68616
Dipole Y
-0.26807-0.26808
Dipole Z
-0.131570.13137
Iac Mean
1.09948
In Ch Ikey
CETWDUZRCINIHU-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
生姜;干姜
Admet Bbb
0.215
Chi V 3 C
0.18257
Chi V 3 P
1.22545
Es Sum D O
0
Es Sum T N
0
E Adj Equ
42.2929
E Adj Mag
53.303
Hba Count
0
Hbd Count
1
Iac Total
26.3876
Jurs Rasa
0.847920.85075
Jurs Rncg
0.57386
Jurs Rncs
25.5788
Jurs Rpcg
1
Jurs Rpcs
13.76714.25
Jurs Rpsa
0.149240.15207
Jurs Sasa
293.103298.658
Jurs Tasa
248.53254.086
Jurs Tpsa
44.5728
Num Atoms
8
Num Bonds
7
Num Rings
0
Shadow Xy
38.339638.3398
Shadow Xz
33.593133.5978
Shadow Yz
14.527614.5296
Shadow Nu
2.704892.70529
Tcm Name2
SHENG JIANG;GAN JIANG
V Adj Equ
48.5042
V Adj Mag
53.303
Mol2 Path
/TCM_database/17.温里药(11-13)/丁香/structure/3D/2-Heptanol.mol2/TCM_database/2003_3d_all/3787.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.748280.74829
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
8.779
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.95999
Kappa 2 Am
5.10367
Kappa 3 Am
7.16161
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
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
4.011
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-265.569-270.158
Jurs Dpsa 3
30.042830.3402
Jurs Fnsa 1
0.952280.95303
Jurs Fnsa 2
-0.65261-0.65312
Jurs Fnsa 3
-0.09915-0.10009
Jurs Fpsa 1
0.046960.04771
Jurs Fpsa 2
0.00240.00244
Jurs Fpsa 3
0.00240.00244
Jurs Pnsa 1
279.336284.408
Jurs Pnsa 2
-191.429-194.905
Jurs Pnsa 3
-29.3365-29.6091
Jurs Ppsa 1
13.76714.25
Jurs Ppsa 3
0.706340.73113
Jurs Wnsa 1
81.874484.9409
Jurs Wnsa 2
-56.1084-58.21
Jurs Wnsa 3
-8.59861-8.84301
Jurs Wpsa 1
4.035154.25589
Jurs Wpsa 3
0.207030.21835
Num Pi Bonds
0
Tcm Name En
Fresh Common Ginger ;Common Ginger Dried Rhizome
Admet Psa 2 D
20.815
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
4.638
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.096
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
2.26
Admet Ext Ppb
-0.641871
Drug Likeness
0.556
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
1
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
0
Organic Count
8
Rad Of Gyration
2.263862.26387
Shadow Xyfrac
0.65723
Shadow Xzfrac
0.76103
Shadow Yzfrac
0.67372
Strain Energy
0.49
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
116.12
Molecular Sasa
317.15
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9277
Shadow Ylength
5.338235.33824
Shadow Zlength
4.039384.03995
Admet Bbb Level
1
Isomeric Smiles
CCCCCC(C)O
Molecular Savol
269.874
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.561251
Admet Solubility
-1.458
Canonical Smiles
CCCCCC(C)O
Herb Alias Names
Heptan-2-ol543-49-7s-Heptyl alcohol2-Heptyl alcohol2-HydroxyheptaneAmyl methyl carbinolMethyl amyl carbinol1-MethylhexanolHeptanol-2
Minimized Energy
-0.54
Molecular Weight
116.120
Molecular Volume
118.33119.36
Molecular Weight
116.2 g/mol116.201
Molecule Formula
C7H16O
Num Macro Chains
0
Molecular Formula
C7H16O
Molecular Formula
C7H16O
Molecular Formula
C7H16O
Num Rotatable Bonds
4
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
4
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.826
Admet Ext Hepatotoxic
-6.16571
Admet Unknown Alog P98
0
Molecular Surface Area
159.04
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.164
Admet Ext Ppb Applicability#Md
8.73553
Fda Maximum Daily Dose (Fdamdd)
0.040
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.323
Admet Ext Ppb Applicability#Mdpvalue
0.999056
Molecular Fractional Polar Surface Area
0.127
Admet Ext Hepatotoxic Applicability#Md
5.68094
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.071447
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999998
Quantitative Estimate Of Drug Likeness（Qed）
0.556