ITCMDBv1
IngredientID 10468

Terpinyl acetate

C12H20O2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10468
Core Entity Id
14796
Source Entity Count
1
Preferred Name
Terpinyl acetate
Name En
Pubchem Id
111037
Smiles Canonical
CC(=O)OC(C)(C)[C@H]1CC=C(C)CC1
Molecular Formula
C12H20O2
Molecular Weight
196.2900
Inchikey
IGODOXYLBBXFDW-UHFFFAOYSA-N
Inchi
InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3
Isomeric Smiles
CC1=CCC(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
181.4400
Alogp
2.5990

Names

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

Name
Terpinyl Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alpha-terpineol acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-terpineol acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-terpinylacetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-terpinylacetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Terpinyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Terpinyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Terpinyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Terpinyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-terpinylacetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
terpinyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
terpinyl,acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
蔓荆叶; 黄花蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAN JING YE; HUANG HUA HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum;Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eugenia caryopyhllata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Threeleaf Chastetree Leaf; Sweet Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-alpha-Terpinyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,6-TRIMETHYL-1,2-BIS({2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTAN-2-YL})BICYCLO[3.1.1]HEPTANE
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,6-TRIMETHYL-1,2-BIS({2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTAN-2-YL})BICYCLO[3.1.1]HEPTANE; ACETIC ACID
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
80-26-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
80-26-2
Role
alias
Source
HERB_v2
Preferred
No
Name
8007-35-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
8007-35-0
Role
alias
Source
HERB_v2
Preferred
No
Name
ACETIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1BKZH
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1BKZH
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015837978
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015837978
Role
alias
Source
TCMBank
Preferred
No
Name
ALPHA-TERPINYL ACETATE
Role
alias
Source
HERB_v2
Preferred
No
Name
ANW-37362
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-37362
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK3J2480
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK3J2480
Role
alias
Source
TCMBank
Preferred
No
Name
KB-60724
Role
alias
Source
SymMap_v2
Preferred
No
Name
KB-60724
Role
alias
Source
TCMBank
Preferred
No
Name
KSC492I8B
Role
alias
Source
SymMap_v2
Preferred
No
Name
KSC492I8B
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-037878
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-037878
Role
alias
Source
SymMap_v2
Preferred
No
Name
TR-037878
Role
alias
Source
SymMap_v2
Preferred
No
Name
TR-037878
Role
alias
Source
TCMBank
Preferred
No
Name
Terpineol, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Terpineol, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Terpinyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Terpinyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Terpineol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Terpineol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Menth-1-en-8-ol, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Menth-1-en-8-ol, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Menth-1-en-8-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Menth-1-en-8-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
terpinylacetate
Role
alias
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
α-terpenyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

Alpha-terpineol acetateAlpha-terpinylacetatealpha-Terpinyl acetateterpinyl,acetate丁香花椒蔓荆叶; 黄花蒿MAN JING YE; HUANG HUA HAOZanthoxylum bungeanum;Zanthoxylum schinifoliumEugenia caryopyhllataPricklyash peelThreeleaf Chastetree Leaf; Sweet Wormwood(+/-)-alpha-Terpinyl acetate2,6,6-TRIMETHYL-1,2-BIS({2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTAN-2-YL})BICYCLO[3.1.1]HEPTANE2,6,6-TRIMETHYL-1,2-BIS({2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTAN-2-YL})BICYCLO[3.1.1]HEPTANE; ACETIC ACID2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate80-26-28007-35-0ACETIC ACIDACMC-1BKZHAKOS015837978ANW-37362CTK3J2480KB-60724KSC492I8BRTR-037878TR-037878Terpineol, acetatep-Menth-1-en-8-ol, acetatep-Menth-1-en-8-yl acetateterpinylacetate17.温里药(11-13)interior-warming medicinalα-terpenyl acetate

Cross References

Trusted external identifiers retained for this final record.

Cas
8007-35-0
Herb
HBIN015705HBIN015713HBIN045981HBIN015698
Npass
NPC120233NPC141699
Tcmid
20983235903416638280
Sym Map
SMIT17876
Tcm Id
6865
Pub Chem
11103753472047
Tcmbank
TCMBANKIN011754TCMBANKIN020558TCMBANKIN038710TCMBANKIN053686TCMBANKIN057368TCMBANKIN059986
Etcm Ingredient
(±)-α-terpinyl acetatealpha-Terpinyl acetateterpinyl,acetate
Itcmdb Generated
ITX-INGREDIENT-1D24CCB88A75ITX-INGREDIENT-53BFFF7758C7ITX-INGREDIENT-7F9F95FA7569ITX-INGREDIENT-A9DF3EA2DC00ITX-INGREDIENT-CBA6EF818434ITX-INGREDIENT-F3A4F17B778B

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.1823.23592
Jx
2.532262.56529
Jy
2.620532.65474
Bic
0.79550.80898
Cic
0.571420.62534
Phi
3.48426
Sic
0.835750.84991
Log D
2.5992.794
Sc 0
14
Sc 1
14
Sc 2
20
Type
Other ingredients
Alog P
2.5992.794
Chi 0
10.7676
Chi 1
6.41552
Chi 2
6.54334
In Ch I
InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3
Mol Wt
196.29
Pmi X
36.635837.598237.637553.3866
Energy
3.093.153.328.22
Sc 3 C
7
Sc 3 P
21
Smiles
C([H])([H])([H])C1=C([H])C([H])([H])[C@]([H])(C(OC(C([H])([H])[H])=O)(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]C1([H])([H])[C@]([H])(C(OC(C([H])([H])[H])=O)(C([H])([H])[H])C([H])([H])[H])C([H])=C([H])[C@@]([H])(C([H])([H])[H])C1([H])[H]C1([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H]CC(=O)O.CC1(C2CCC(C1C2)(C)C3(CCC4CC3(C4(C)C)C5(CCC6CC5C6(C)C)C)C)CCC1=CCC(CC1)C(C)(C)OC(=O)C
Zagreb
68
37 Flag
37
Chi 3 C
1.89173
Chi 3 P
4.05537
Chi V 0
9.540119.59251
Chi V 1
5.268025.29489
Chi V 2
4.718874.74312
C Count
12
Kappa 1
12.0714
Kappa 2
4.67999
Kappa 3
3.59183
Mol Log P
3.074500000000001
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
57.61257.878
Chi 3 Ch
0
Dipole X
-3.57917-4.829671.426463.59842
Dipole Y
-1.11224-3.11163.549164.74424
Dipole Z
-0.675160.439130.480170.51612
Iac Mean
1.22104
In Ch Ikey
IGODOXYLBBXFDW-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
丁香花椒蔓荆叶; 黄花蒿
Admet Bbb
0.2340.294
Chi V 3 C
1.160291.16538
Chi V 3 P
2.904693.0279
Es Sum D O
10.9210.928
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
0.873980.874070.875730.88285
Jurs Rncg
0.312920.32055
Jurs Rncs
3.022433.159813.82227
Jurs Rpcg
0.707650.72579
Jurs Rpcs
3.418343.856544.382434.55773
Jurs Rpsa
0.117140.124260.125920.12601
Jurs Sasa
366.861377.454378.046381.427
Jurs Tasa
323.887329.925330.408334.031
Jurs Tpsa
42.974647.396647.529247.6381
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
53.936255.086755.135355.1435
Shadow Xz
42.530944.044944.897544.8996
Shadow Yz
26.289526.406426.409928.6048
Shadow Nu
2.109832.11762.1182.13129
Tcm Name2
MAN JING YE; HUANG HUA HAOZanthoxylum bungeanum;Zanthoxylum schinifolium
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/17.温里药(11-13)/丁香/structure/3D/alpha-Terpinyl acetate.mol2/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/alpha-Terpinyl acetate.mol2;/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/alpha-Terpinyl acetate.mol2/TCM_database/2003_3d_all/8251.mol2/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/侧柏叶/Structures/terpinyl acetate.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
4.777394.979294.980865.08555
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
5.3225.344
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.4448
Kappa 2 Am
4.26217
Kappa 3 Am
3.23085
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
2.2634.413
Es Sum Dss C
-0.1931.278
Es Sum S Ch3
7.654
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-207.937-227.334-228.783-230.606
Jurs Dpsa 3
25.722925.726925.835526.2024
Jurs Fnsa 1
0.78340.79990.800660.80547
Jurs Fnsa 2
-0.7731-0.77384-0.7748-0.77848
Jurs Fnsa 3
-0.05958-0.05972-0.06054-0.06386
Jurs Fpsa 1
0.194520.199330.200090.21659
Jurs Fpsa 2
0.069190.07090.071170.07902
Jurs Fpsa 3
0.007560.007620.008160.00832
Jurs Pnsa 1
287.399302.69304.03305.105
Jurs Pnsa 2
-284.244-292.545-293.84-294.879
Jurs Pnsa 3
-22.5739-22.7222-22.8487-23.4252
Jurs Ppsa 1
73.42475.356276.322379.4621
Jurs Ppsa 3
2.777122.878173.113323.14897
Jurs Wnsa 1
105.436114.431114.757116.375
Jurs Wnsa 2
-104.278-110.595-110.911-112.475
Jurs Wnsa 3
-8.53398-8.59382-8.62434-8.66688
Jurs Wpsa 1
27.714228.488129.111429.1516
Jurs Wpsa 3
1.018811.086371.18751.19045
Num Pi Bonds
0
Tcm Name En
Eugenia caryopyhllataPricklyash peelThreeleaf Chastetree Leaf; Sweet Wormwood
Level1 Name
17.温里药(11-13)
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
2.2953.295
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.4671.029
Es Sum Sss Nh
0
Es Sum Ssss C
-0.317-0.359
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
2.5992.794
Admet Ext Ppb
-0.987409-1.79443
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
12
Es Count Dss C
12
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
1.982852.086672.088682.09143
Shadow Xyfrac
0.622530.659010.659480.66366
Shadow Xzfrac
0.616660.63990.65254
Shadow Yzfrac
0.667640.668960.70366
Strain Energy
1.871.992.032.53
Es Count Ss Ch2
23
Es Count Ss Nh2
0
Es Count Sss Ch
12
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
196.146
Molecular Sasa
391.523393.68
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.786112.189212.190612.2757
Shadow Ylength
6.767626.857656.859047.35097
Shadow Zlength
5.530015.75575.756115.81833
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=CCC(CC1)C(C)(C)OC(=O)C
Molecular Savol
336.568337.553
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.37986-5.2159
Admet Solubility
-3.268-3.438
Canonical Smiles
CC1=CCC(CC1)C(C)(C)OC(=O)C
Herb Alias Names
Terpinyl acetate80-26-2ALPHA-TERPINYL ACETATETerpineol, acetate8007-35-0p-Menth-1-en-8-yl acetatep-Menth-1-en-8-ol, acetate2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate(+/-)-alpha-Terpinyl acetate
Minimized Energy
1.11.121.455.69
Molecular Weight
196.150
Molecular Volume
181.44184.87187.62187.96
Molecular Weight
196.286196.29 g/mol470.8 g/mol
Num Macro Chains
0
Molecular Formula
C12H20O2
Molecular Formula
C12H20O2C32H54O2
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
-3.109-3.349
Admet Ext Hepatotoxic
-6.55165-8.24932
Admet Unknown Alog P98
0
Molecular Surface Area
239.65242.05
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
0.1250.126
Admet Ext Ppb Applicability#Md
9.056039.88589
Fda Maximum Daily Dose (Fdamdd)
0.1910.2110.649
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.70169.15253
Admet Ext Ppb Applicability#Mdpvalue
0.9286470.995848
Molecular Fractional Polar Surface Area
0.1080.109
Admet Ext Hepatotoxic Applicability#Md
10.12919.18978
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0055480.336233
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.067560.363959
Quantitative Estimate Of Drug Likeness（Qed）
0.501