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Herb: 12Ingredient: 1Links: 12
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15836
- Core Entity Id
- 20771
- Source Entity Count
- 1
- Preferred Name
- Cyclohexanol,5-methyl-2-(1-methylethyl)-,acetate
- Name En
- Pubchem Id
- 27867
- Smiles Canonical
- CC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
- Molecular Formula
- C12H22O2
- Molecular Weight
- 198.3060
- Inchikey
- XHXUANMFYXWVNG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3
- Isomeric Smiles
- CC1CCC(C(C1)OC(=O)C)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.0103
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6370
- Polar Surface Area
- 26.3000
- Molecular Volume
- 188.9900
- Alogp
- 3.1580
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclohexanol,5- methyl- 2-(1- methylethyl)- ,acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cyclohexanol,5-methyl-2-(1-methylethyl)-,acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclohexanol,5-methyl-2-(1-methylethyl)-,acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Menthyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Menthyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
薄荷;辣薄荷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO HE;LA BO HE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wild Mint;Pepper Mint
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5-methyl-2-propan-2-ylcyclohexyl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(5-methyl-2-propan-2-ylcyclohexyl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
16409-45-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
16409-45-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2230-87-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2230-87-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2623-23-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2623-23-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
29066-34-0
Role
alias
Source
HERB_v2
Preferred
No
Name
29066-34-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
89-48-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
89-48-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Menthol, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Menthol, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Menthyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Menthyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Menthyl acetate racemic
Role
alias
Source
HERB_v2
Preferred
No
Name
Menthyl acetate racemic
Role
alias
Source
itcmdb_public
Preferred
No
Name
isomenthyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
茵陈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia scoparia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cyclohexanol,5- methyl- 2-(1- methylethyl)- ,acetateMenthyl Acetate薄荷;辣薄荷BO HE;LA BO HEWild Mint;Pepper Mint(5-methyl-2-propan-2-ylcyclohexyl) acetate16409-45-32230-87-72623-23-629066-34-089-48-5Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetateMenthol, acetateMenthyl acetate racemicisomenthyl acetate茵陈Artemisia scopariaVirgate wormwood herb4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
89-48-5
Herb
HBIN022242
Npass
NPC274261
Tcmid
40576
Pub Chem
2786762335
Tcmbank
TCMBANKIN021334TCMBANKIN053567TCMBANKIN021656
Etcm Ingredient
isomenthyl acetate
Itcmdb Generated
ITX-INGREDIENT-D6ACADCB5D8BITX-INGREDIENT-3A4C92E5F280ITX-INGREDIENT-FBD4FBD3E4DC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32486
Jx
2.51505
Jy
2.60574
Bic
0.85102
Cic
0.48249
Phi
4.11452
Sic
0.87327
Log D
3.158
Sc 0
14
Sc 1
14
Sc 2
19
Alog P
3.158
Chi 0
10.7152
Chi 1
6.5029
Chi 2
6.21572
In Ch I
InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3
Mol Wt
198.306
Pmi X
100.63
Energy
1.89
Sc 3 C
5
Sc 3 P
21
Smiles
C1([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H]CC1CCC(C(C1)OC(=O)C)C(C)C
Zagreb
66
37 Flag
37
Chi 3 C
1.333
Chi 3 P
3.93387
Chi V 0
9.74721
Chi V 1
5.67566
Chi V 2
4.97398
C Count
12
Kappa 1
12.0714
Kappa 2
5.18559
Kappa 3
3.59183
Mol Log P
3.010300000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
56.596
Chi 3 Ch
0
Dipole X
-3.52703
Dipole Y
-1.94059
Dipole Z
-0.18517
Iac Mean
1.19417
In Ch Ikey
XHXUANMFYXWVNG-UHFFFAOYSA-N
Is Chiral
0
Suppress
1
Tcm Name
薄荷;辣薄荷
Admet Bbb
0.407
Chi V 3 C
0.93764
Chi V 3 P
3.27866
Es Sum D O
10.964
Es Sum T N
0
E Adj Equ
139.065
E Adj Mag
199.421
Hba Count
2
Hbd Count
0
Iac Total
42.9903
Jurs Rasa
0.87322
Jurs Rncg
0.3179
Jurs Rncs
1.90746
Jurs Rpcg
0.73579
Jurs Rpcs
4.44282
Jurs Rpsa
0.12677
Jurs Sasa
378.93
Jurs Tasa
330.891
Jurs Tpsa
48.0394
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
59.5259
Shadow Xz
32.9955
Shadow Yz
33.0474
Shadow Nu
2.20238
Tcm Name2
BO HE;LA BO HE
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/5312.mol2
Reference
2, 658
Chi V 3 Ch
0
Dipole Mag
4.0299
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
5.396
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7034
Kappa 2 Am
4.92194
Kappa 3 Am
3.37826
Num Hdonors
0
Num Chains
5
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
-0.13
Es Sum S Ch3
8.192
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-222.421
Jurs Dpsa 3
28.9562
Jurs Fnsa 1
0.79348
Jurs Fnsa 2
-0.78014
Jurs Fnsa 3
-0.06745
Jurs Fpsa 1
0.20651
Jurs Fpsa 2
0.07239
Jurs Fpsa 3
0.00897
Jurs Pnsa 1
300.676
Jurs Pnsa 2
-295.617
Jurs Pnsa 3
-25.557
Jurs Ppsa 1
78.2545
Jurs Ppsa 3
3.39926
Jurs Wnsa 1
113.935
Jurs Wnsa 2
-112.018
Jurs Wnsa 3
-9.68431
Jurs Wpsa 1
29.653
Jurs Wpsa 3
1.28808
Num Pi Bonds
0
Tcm Name En
Wild Mint;Pepper Mint
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
3.利水退黄药(5-5)
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.527
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.048
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.158
Admet Ext Ppb
-1.89281
Drug Likeness
0.637
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
4
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
2
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
1.80337
Shadow Xyfrac
0.60117
Shadow Xzfrac
0.73391
Shadow Yzfrac
0.72634
Strain Energy
1.99
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
198.162
Molecular Sasa
400.229
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.89141
Shadow Ylength
10.0102
Shadow Zlength
4.54518
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and anti-icteric medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1CCC(C(C1)OC(=O)C)C(C)C
Molecular Savol
340.951
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.95249
Admet Solubility
-3.715
Canonical Smiles
CC1CCC(C(C1)OC(=O)C)C(C)C
Herb Alias Names
Menthyl acetate16409-45-389-48-5Menthol, acetateMenthyl acetate racemic29066-34-0Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate2623-23-62230-87-7(5-methyl-2-propan-2-ylcyclohexyl) acetate
Minimized Energy
-0.1
Molecular Weight
198.160
Molecular Volume
188.99
Molecular Weight
198.3 g/mol198.302
Molecule Formula
C12H22O2|C3H6O2
Num Macro Chains
0
Molecular Formula
C12H22O2
Molecular Formula
C12H22O2
Molecular Formula
C12H22O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1509.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.98
Admet Ext Hepatotoxic
-8.36163
Admet Unknown Alog P98
0
Molecular Surface Area
236.77
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
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.123
Admet Ext Ppb Applicability#Md
9.98773
Fda Maximum Daily Dose (Fdamdd)
0.021
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.403
Admet Ext Ppb Applicability#Mdpvalue
0.907458
Molecular Fractional Polar Surface Area
0.111
Admet Ext Hepatotoxic Applicability#Md
6.56897
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.062802
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999439
Quantitative Estimate Of Drug Likeness（Qed）
0.637