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Herb: 6Ingredient: 1Links: 6
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4700
- Core Entity Id
- 8414
- Source Entity Count
- 1
- Preferred Name
- 3-methylcyclohexanone
- Name En
- Pubchem Id
- 11567
- Smiles Canonical
- C[C@@H]1CCCC(=O)C1
- Molecular Formula
- C7H12O
- Molecular Weight
- 112.1720
- Inchikey
- UJBOOUHRTQVGRU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3
- Isomeric Smiles
- CC1CCCC(=O)C1
- Cas Id
- Ob Score
- Mol Logp
- 1.7656
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4660
- Polar Surface Area
- 17.0700
- Molecular Volume
- 105.9800
- Alogp
- 1.5660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methylcyclohexanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Methylcyclohexanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-Methylcyclohexanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-methylcyclohexanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methylcyclohexanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methylcyclohexanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
荆芥
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JING JIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FineIeaf Schizonepeta
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(r)-3-methylcyclohexanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(r)-3-methylcyclohexanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
255L4HTY2B
Role
alias
Source
itcmdb_public
Preferred
No
Name
255L4HTY2B
Role
alias
Source
HERB_v2
Preferred
No
Name
3-METHYL CYCLOHEXANONE
Role
alias
Source
HERB_v2
Preferred
No
Name
3-METHYL CYCLOHEXANONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methylcyclohexan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methylcyclohexan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
591-24-2
Role
alias
Source
HERB_v2
Preferred
No
Name
591-24-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexanone, 3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexanone, 3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl-3 cyclohexanone-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl-3 cyclohexanone-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl-3 cyclohexanone-1 [French]
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl-3 cyclohexanone-1 [French]
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-3709
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-3709
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
荆芥JING JIEFineIeaf Schizonepeta(r)-3-methylcyclohexanone255L4HTY2B3-METHYL CYCLOHEXANONE3-methylcyclohexan-1-one591-24-2Cyclohexanone, 3-methyl-Methyl-3 cyclohexanone-1Methyl-3 cyclohexanone-1 [French]NSC-3709
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008927
Npass
NPC148141
Tcmid
14264
Sym Map
SMIT16574
Pub Chem
11567
Tcmbank
TCMBANKIN012520TCMBANKIN051396
Etcm Ingredient
3-Methyl-cyclohexanone3-Methylcyclohexanone
Itcmdb Generated
ITX-INGREDIENT-147473E01FA0ITX-INGREDIENT-A12795A21F5EITX-INGREDIENT-D79610A6AA7A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3
Jx
2.30127
Jy
2.34779
Bic
0.94639
Cic
0
Phi
1.66266
Sic
1
Log D
1.566
Sc 0
8
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
1.566
Chi 0
5.98312
Chi 1
3.78769
Chi 2
3.37694
In Ch I
InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3
Mol Wt
112.172
Pmi X
20.3711
Energy
3.45
Sc 3 C
2
Sc 3 P
10
Smiles
C1(=O)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C1([H])[H]CC1CCCC(=O)C1
Zagreb
36
Chi 3 C
0.57735
Chi 3 P
2.19858
Chi V 0
5.31402
Chi V 1
3.30507
Chi V 2
2.74019
Kappa 1
6.125
Kappa 2
2.51999
Kappa 3
1.79999
Mol Log P
1.7656
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
32.796
Chi 3 Ch
0
Dipole X
0.22693
Dipole Y
-0.29835
Dipole Z
-0.06474
Iac Mean
1.18837
In Ch Ikey
UJBOOUHRTQVGRU-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
荆芥
Admet Bbb
0.056
Chi V 3 C
0.39073
Chi V 3 P
1.72867
Es Sum D O
10.673
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
1
Hbd Count
0
Iac Total
23.7675
Jurs Rasa
0.80831
Jurs Rncg
0.60529
Jurs Rncs
30.0928
Jurs Rpcg
0.90007
Jurs Rpcs
6.08699
Jurs Rpsa
0.19168
Jurs Sasa
259.361
Jurs Tasa
209.645
Jurs Tpsa
49.7158
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
34.642
Shadow Xz
23.8387
Shadow Yz
18.6122
Shadow Nu
1.98585
Tcm Name2
JING JIE
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/5579.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.38038
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
5.80037
Kappa 2 Am
2.29318
Kappa 3 Am
1.60557
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
0.461
Es Sum S Ch3
2.149
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-122.657
Jurs Dpsa 3
23.7652
Jurs Fnsa 1
0.73645
Jurs Fnsa 2
-0.36461
Jurs Fnsa 3
-0.08646
Jurs Fpsa 1
0.26354
Jurs Fpsa 2
0.03885
Jurs Fpsa 3
0.00517
Jurs Pnsa 1
191.009
Jurs Pnsa 2
-94.5647
Jurs Pnsa 3
-22.4225
Jurs Ppsa 1
68.3519
Jurs Ppsa 3
1.34265
Jurs Wnsa 1
49.5401
Jurs Wnsa 2
-24.5264
Jurs Wnsa 3
-5.81552
Jurs Wpsa 1
17.7278
Jurs Wpsa 3
0.34823
Num Pi Bonds
0
Tcm Name En
FineIeaf Schizonepeta
Admet Psa 2 D
17.3
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
4.051
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.663
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
1.566
Admet Ext Ppb
-2.54047
Drug Likeness
0.466
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
1
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
1
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
8
Rad Of Gyration
1.19989
Shadow Xyfrac
0.67225
Shadow Xzfrac
0.7259
Shadow Yzfrac
0.71726
Strain Energy
2.8
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
112.089
Molecular Sasa
288.718
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.07564
Shadow Ylength
6.38103
Shadow Zlength
4.06657
Admet Bbb Level
1
Isomeric Smiles
CC1CCCC(=O)C1
Molecular Savol
248.874
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.11863
Admet Solubility
-2.054
Canonical Smiles
CC1CCCC(=O)C1
Herb Alias Names
591-24-23-methylcyclohexan-1-oneCyclohexanone, 3-methyl-Methyl-3 cyclohexanone-13-METHYL CYCLOHEXANONE255L4HTY2B(r)-3-methylcyclohexanoneNSC-3709Methyl-3 cyclohexanone-1 [French]
Minimized Energy
0.65
Molecular Weight
112.090
Molecular Volume
105.98
Molecular Weight
112.17112.17 g/mol
Num Macro Chains
0
Molecular Formula
C7H12O
Molecular Formula
C7H12O
Molecular Formula
C7H12O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.359
Admet Ext Hepatotoxic
-5.89916
Admet Unknown Alog P98
0
Molecular Surface Area
131.45
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
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.15
Admet Ext Ppb Applicability#Md
7.09086
Fda Maximum Daily Dose (Fdamdd)
0.0950.178
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.27265
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.129
Admet Ext Hepatotoxic Applicability#Md
9.49146
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.295987
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.234736
Quantitative Estimate Of Drug Likeness（Qed）
0.466