ITCMDBv1
IngredientID 5949

4-ethenyl-2,2,4-trimethyl-3-(1-methylethenyl)-cyclohexane-methanol

C15H26O

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5949
Core Entity Id
9795
Source Entity Count
1
Preferred Name
4-ethenyl-2,2,4-trimethyl-3-(1-methylethenyl)-cyclohexane-methanol
Name En
Pubchem Id
5317224
Smiles Canonical
CC(=C)C1C(C(CCC1(C)C=C)CO)(C)C
Molecular Formula
C15H26O
Molecular Weight
222.3720
Inchikey
OUHIEGFKRWELJI-UHFFFAOYSA-N
Inchi
InChI=1S/C15H26O/c1-7-15(6)9-8-12(10-16)14(4,5)13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3
Isomeric Smiles
CC(=C)C1C(C(CCC1(C)C=C)CO)(C)C
Cas Id
Ob Score
39.6660
Mol Logp
3.7995
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
3
Drug Likeness
0.7200
Polar Surface Area
20.2300
Molecular Volume
217.4600
Alogp
3.5750

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
4-Ethenyl-2,2,4-Trimethyl-3-(1-Methylethenyl)-Cyclo-Hexane-Methanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-Ethenyl-2,2,4-Trimethyl-3-(1-Methylethenyl)-Cyclohexane-Methanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-Ethenyl-2,2,4-trimethyl-3-(1-methylethenyl)-cyclo-hexane-methanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-Ethenyl-2,2,4-trimethyl-3-(1-methylethenyl)-cyclohexane-methanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-ethenyl-2,2,4-trimethyl-3-(1-methylethenyl)-cyclo-hexane-methanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-ethenyl-2,2,4-trimethyl-3-(1-methylethenyl)-cyclohexane-methanol
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
(4-ethenyl-2,2,4-trimethyl-3-prop-1-en-2-ylcyclohexyl)methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4-ethenyl-2,2,4-trimethyl-3-prop-1-en-2-ylcyclohexyl)methanol
Role
alias
Source
TCMBank
Preferred
No
Name
(4-ethenyl-2,2,4-trimethyl-3-prop-1-en-2-ylcyclohexyl)methanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4-ethenyl-2,2,4-trimethyl-3-prop-1-en-2-ylcyclohexyl)methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-ethenyl-2,2,4-trimethyl-3-(1-methylethenyl)-cyclo-hexane-methanol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSV99
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSV99
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSV99
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSV99
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4-Ethenyl-2,2,4-Trimethyl-3-(1-Methylethenyl)-Cyclo-Hexane-Methanol生姜SHENG JIANGFresh Common Ginger(4-ethenyl-2,2,4-trimethyl-3-prop-1-en-2-ylcyclohexyl)methanolAC1NSV99

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN010369HBIN010370
Npass
NPC207046
Tcmid
257357392
Tcmsp
MOL008953
Sym Map
SMIT00912SMIT21485
Pub Chem
5317224
Tcmbank
TCMBANKIN013453TCMBANKIN046935TCMBANKIN055917
Etcm Ingredient
4-Ethenyl-2,2,4-trimethyl-3-(1-methylethenyl)-cyclo-hexane-methanol4-Ethenyl-2,2,4-trimethyl-3-(1-methylethenyl)-cyclohexane-methanol
Itcmdb Generated
ITX-INGREDIENT-0D89A0869243ITX-INGREDIENT-34A811F60B8CITX-INGREDIENT-5486C106C3DEITX-INGREDIENT-8F62794E1A93

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.5
Jx
3.14311
Jy
3.1656
Bic
0.83934
Cic
0.5
Phi
3.68578
Sic
0.875
Log D
3.575
Sc 0
16
Sc 1
16
Sc 2
25
Type
Other ingredients
Alog P
3.575
Chi 0
12.5605
Chi 1
7.29187
Chi 2
7.19448
In Ch I
InChI=1S/C15H26O/c1-7-15(6)9-8-12(10-16)14(4,5)13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3
Mol Wt
222.372
Pmi X
93.9929
Energy
37.75
Sc 3 C
11
Sc 3 P
33
Smiles
CC(=C)C1C(C(CCC1(C)C=C)CO)(C)C[C@@]1([H])(C([H])([H])O[H])C([H])([H])C([H])([H])[C@@](C([H])=C([H])[H])(C([H])([H])[H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]
Zagreb
82
Chi 3 C
2.27427
Chi 3 P
5.63565
Chi V 0
11.2148
Chi V 1
6.19145
Chi V 2
6.22884
Kappa 1
14.0625
Kappa 2
4.70399
Kappa 3
2.33976
Mol Log P
3.799500000000003
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
70.174
Chi 3 Ch
0
Dipole X
1.03977
Dipole Y
-0.12868
Dipole Z
-0.09652
Iac Mean
1.0872
In Ch Ikey
OUHIEGFKRWELJI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
39.66639.66614539.66614545
Suppress
0
Tcm Name
生姜
Admet Bbb
0.622
Chi V 3 C
2.02408
Chi V 3 P
4.66665
Es Sum D O
0
Es Sum T N
0
E Adj Equ
182.388
E Adj Mag
282.193
Hba Count
0
Hbd Count
1
Iac Total
45.6625
Jurs Rasa
0.87765
Jurs Rncg
0.35463
Jurs Rncs
17.0991
Jurs Rpcg
1
Jurs Rpcs
21.9789
Jurs Rpsa
0.12234
Jurs Sasa
394.081
Jurs Tasa
345.866
Jurs Tpsa
48.2158
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
56.3373
Shadow Xz
45.8629
Shadow Yz
38.3707
Shadow Nu
1.69587
Tcm Name2
SHENG JIANG
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/2900.mol2/TCM_database/2007_3d_all/07393.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.05214
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
9.513
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.5048
Kappa 2 Am
4.3668
Kappa 3 Am
2.13529
Num Hdonors
1
Num Chains
7
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
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
8.158
Es Sum Dds N
0
Es Sum Ds Ch
2.085
Es Sum Dss C
1.213
Es Sum S Ch3
8.893
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-350.124
Jurs Dpsa 3
41.6923
Jurs Fnsa 1
0.94422
Jurs Fnsa 2
-1.05414
Jurs Fnsa 3
-0.10321
Jurs Fpsa 1
0.05577
Jurs Fpsa 2
0.00259
Jurs Fpsa 3
0.00259
Jurs Pnsa 1
372.102
Jurs Pnsa 2
-415.417
Jurs Pnsa 3
-40.6696
Jurs Ppsa 1
21.9789
Jurs Ppsa 3
1.02273
Jurs Wnsa 1
146.639
Jurs Wnsa 2
-163.708
Jurs Wnsa 3
-16.0271
Jurs Wpsa 1
8.66146
Jurs Wpsa 3
0.40303
Num Pi Bonds
0
Tcm Name En
Fresh Common Ginger
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
2.46
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.782
Es Sum Sss Nh
0
Es Sum Ssss C
0.224
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.576
Admet Ext Ppb
0.478297
Drug Likeness
0.72
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
2
Es Count Dds N
0
Es Count Ds Ch
1
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
1
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
6
Organic Count
16
Rad Of Gyration
1.68931
Shadow Xyfrac
0.62742
Shadow Xzfrac
0.67303
Shadow Yzfrac
0.7247
Strain Energy
7.92
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
222.198
Molecular Sasa
425.935
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.75
Shadow Ylength
8.35265
Shadow Zlength
6.33892
Admet Bbb Level
1
Isomeric Smiles
CC(=C)C1C(C(CCC1(C)C=C)CO)(C)C
Molecular Savol
362.641
Molecule Weight
222.41
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.635936
Admet Solubility
-3.733
Canonical Smiles
CC(=C)C1C(C(CCC1(C)C=C)CO)(C)C
Herb Alias Names
(4-ethenyl-2,2,4-trimethyl-3-prop-1-en-2-ylcyclohexyl)methanolAC1NSV99
Minimized Energy
29.83
Molecular Weight
222.200
Molecular Volume
217.46
Molecular Weight
222.366222.41
Molecule Formula
C15H26O
Num Macro Chains
0
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.337
Admet Ext Hepatotoxic
-5.80435
Admet Unknown Alog P98
0
Molecular Surface Area
292.78
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
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
0.122
Admet Ext Ppb Applicability#Md
9.26456
Fda Maximum Daily Dose (Fdamdd)
0.2130.451
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.1645
Admet Ext Ppb Applicability#Mdpvalue
0.990347
Molecular Fractional Polar Surface Area
0.069
Admet Ext Hepatotoxic Applicability#Md
9.11126
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.016232
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.401685
Quantitative Estimate Of Drug Likeness（Qed）
0.720