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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6174
- Core Entity Id
- 10045
- Source Entity Count
- 1
- Preferred Name
- 4-methyl-1-(1-methylethyl)-3-cyclohexen-1-ol-acetate
- Name En
- Pubchem Id
- 12087456
- Smiles Canonical
- CC(=O)O[C@]1(C(C)C)CC=C(C)CC1
- Molecular Formula
- C12H20O2
- Molecular Weight
- 196.2900
- Inchikey
- BFCBRSFYYLSTAA-LBPRGKRZSA-N
- Inchi
- InChI=1S/C12H20O2/c1-9(2)12(14-11(4)13)7-5-10(3)6-8-12/h5,9H,6-8H2,1-4H3/t12-/m0/s1
- Isomeric Smiles
- CC1=CC[C@](CC1)(C(C)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.0745
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5010
- Polar Surface Area
- 26.3000
- Molecular Volume
- 187.9600
- Alogp
- 2.9290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Methyl-1-(1-Methylethyl)-3-Cyclohexen-1-Ol-Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-Methyl-1-(1-methylethyl)-3-cyclohexen-1-ol-acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-Methyl-1-(1-methylethyl)-3-cyclohexen-1-ol-acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-methyl-1-(1-methylethyl)-3-cyclohexen-1-ol-acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-methyl-1-(1-methylethyl)-3-cyclohexen-1-ol-acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHENG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fresh Common Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-terpinene 4-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-ISOPROPYL-4-METHYL-CYCLOHEX-3-EN-1-YL ACETATE, (+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-ISOPROPYL-4-METHYL-CYCLOHEX-3-EN-1-YL ACETATE, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6N2WP2RF7V
Role
alias
Source
HERB_v2
Preferred
No
Name
6N2WP2RF7V
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA NO. 3047, 4-ACETATE-
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA NO. 3047, 4-ACETATE-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27265181
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27265181
Role
alias
Source
HERB_v2
Preferred
No
Name
TERPINENE 4-ACETATE, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
生姜SHENG JIANGFresh Common Ginger(+)-terpinene 4-acetate1-ISOPROPYL-4-METHYL-CYCLOHEX-3-EN-1-YL ACETATE, (+)-6N2WP2RF7VFEMA NO. 3047, 4-ACETATE-Q27265181TERPINENE 4-ACETATE, (+)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010650
Tcmid
14593
Sym Map
SMIT16675
Pub Chem
12087456
Tcmbank
TCMBANKIN056620
Etcm Ingredient
4-Methyl-1-(1-methylethyl)-3-cyclohexen-1-ol-acetate
Itcmdb Generated
ITX-INGREDIENT-37FC30B8A56CITX-INGREDIENT-571A4D0AC8CB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37878
Jx
2.71494
Jy
2.81377
Bic
0.84469
Cic
0.42857
Phi
3.48426
Sic
0.88743
Log D
2.929
Sc 0
14
Sc 1
14
Sc 2
20
Type
Other ingredients
Alog P
2.929
Chi 0
10.7676
Chi 1
6.46083
Chi 2
6.29756
In Ch I
InChI=1S/C12H20O2/c1-9(2)12(14-11(4)13)7-5-10(3)6-8-12/h5,9H,6-8H2,1-4H3/t12-/m0/s1
Mol Wt
196.29
Pmi X
56.4802
Energy
8.17
Sc 3 C
7
Sc 3 P
23
Smiles
C1([H])([H])C([H])([H])[C@@](OC(C([H])([H])[H])=O)(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C1C([H])([H])[H]
Zagreb
68
Chi 3 C
1.59538
Chi 3 P
4.30957
Chi V 0
9.59251
Chi V 1
5.31333
Chi V 2
4.56771
Kappa 1
12.0714
Kappa 2
4.67999
Kappa 3
2.99432
Mol Log P
3.074500000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
57.458
Chi 3 Ch
0
Dipole X
-3.50178
Dipole Y
-1.40661
Dipole Z
-1.37562
Iac Mean
1.22104
In Ch Ikey
BFCBRSFYYLSTAA-LBPRGKRZSA-N
Is Chiral
0
Suppress
0
Tcm Name
生姜
Admet Bbb
0.336
Chi V 3 C
0.98919
Chi V 3 P
3.13775
Es Sum D O
11.06
Es Sum T N
0
E Adj Equ
143.083
E Adj Mag
212.877
Hba Count
2
Hbd Count
0
Iac Total
41.5156
Jurs Rasa
0.89426
Jurs Rncg
0.31868
Jurs Rncs
3.07309
Jurs Rpcg
0.70887
Jurs Rpcs
2.56818
Jurs Rpsa
0.10573
Jurs Sasa
372.716
Jurs Tasa
333.306
Jurs Tpsa
39.4097
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
48.5631
Shadow Xz
48.7392
Shadow Yz
31.9669
Shadow Nu
1.6655
Tcm Name2
SHENG JIANG
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/5767.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.01662
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
5.505
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.4448
Kappa 2 Am
4.26217
Kappa 3 Am
2.67896
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
2.2
Es Sum Dss C
1.25
Es Sum S Ch3
7.877
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-227.8
Jurs Dpsa 3
24.8055
Jurs Fnsa 1
0.80559
Jurs Fnsa 2
-0.78091
Jurs Fnsa 3
-0.05996
Jurs Fpsa 1
0.1944
Jurs Fpsa 2
0.07081
Jurs Fpsa 3
0.00659
Jurs Pnsa 1
300.258
Jurs Pnsa 2
-291.056
Jurs Pnsa 3
-22.3476
Jurs Ppsa 1
72.4579
Jurs Ppsa 3
2.45785
Jurs Wnsa 1
111.911
Jurs Wnsa 2
-108.481
Jurs Wnsa 3
-8.32932
Jurs Wpsa 1
27.0062
Jurs Wpsa 3
0.91608
Num Pi Bonds
0
Tcm Name En
Fresh Common Ginger
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
2.883
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.384
Es Sum Sss Nh
0
Es Sum Ssss C
-0.245
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
2.929
Admet Ext Ppb
-1.85287
Drug Likeness
0.501
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
1
Es Count Dss C
2
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
20
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
1.74935
Shadow Xyfrac
0.57968
Shadow Xzfrac
0.61724
Shadow Yzfrac
0.63552
Strain Energy
2.69
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
196.146
Molecular Sasa
393.68
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.4679
Shadow Ylength
7.30518
Shadow Zlength
6.88555
Admet Bbb Level
1
Isomeric Smiles
CC1=CC[C@](CC1)(C(C)C)OC(=O)C
Molecular Savol
337.553
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.68128
Admet Solubility
-3.564
Canonical Smiles
CC1=CCC(CC1)(C(C)C)OC(=O)C
Herb Alias Names
(+)-terpinene 4-acetate6N2WP2RF7VTERPINENE 4-ACETATE, (+)-FEMA NO. 3047, 4-ACETATE-Q272651811-ISOPROPYL-4-METHYL-CYCLOHEX-3-EN-1-YL ACETATE, (+)-
Minimized Energy
5.48
Molecular Weight
196.150
Molecular Volume
187.96
Molecular Weight
196.286
Num Macro Chains
0
Molecular Formula
C12H20O2
Molecular Formula
C12H20O2
Molecular Formula
C12H20O2
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
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
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.007
Admet Ext Hepatotoxic
-8.65621
Admet Unknown Alog P98
0
Molecular Surface Area
240.72
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
0.125
Admet Ext Ppb Applicability#Md
9.03256
Fda Maximum Daily Dose (Fdamdd)
0.059
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.0577
Admet Ext Ppb Applicability#Mdpvalue
0.996246
Molecular Fractional Polar Surface Area
0.109
Admet Ext Hepatotoxic Applicability#Md
10.118
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.369827
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.069293
Quantitative Estimate Of Drug Likeness（Qed）
0.501