ITCMDBv1
IngredientID 20028

Geraniol acetate

C12H20O2

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Herb: 12Ingredient: 1Target: 8Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20028
Core Entity Id
25439
Source Entity Count
1
Preferred Name
Geraniol acetate
Name En
Pubchem Id
1549026
Smiles Canonical
CC(=O)OC/C=C(\C)CCC=C(C)C
Molecular Formula
C12H20O2
Molecular Weight
196.2900
Inchikey
HIGQPQRQIQDZMP-DHZHZOJOSA-N
Inchi
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+
Isomeric Smiles
CC(=CCC/C(=C/COC(=O)C)/C)C
Cas Id
Ob Score
25.9400
Mol Logp
3.2422
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
5
Drug Likeness
0.4980
Polar Surface Area
26.3000
Molecular Volume
187.2700
Alogp
3.3130

Names

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

Name
Geraniol Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Geraniol acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Geraniol acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
geraniol acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
geraniol acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
侧柏叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CE BAI YE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-3,7-Dimethylocta-2,6-dien-1-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3,7-Dimethylocta-2,6-dien-1-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3,7-Dimethylocta-2,6-dien-1-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3,7-Dimethylocta-2,6-dien-1-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
105-87-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
105-87-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic acid, geraniol ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic acid, geraniol ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Geranyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Geranyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Geranyl ethanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Geranyl ethanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2E)-3,7-dimethylocta-2,6-dienyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2E)-3,7-dimethylocta-2,6-dienyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-3,7-Dimethyl-2,6-octadien-1-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-3,7-Dimethyl-2,6-octadien-1-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Geranylacetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
geranyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
陈皮;茵陈;花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia scoparia;Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pericarpium Citri Reticulatae;Virgate wormwood herb;Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2,6-Octadien-1-ol,3,7-dimethyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
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
柠檬皮; 柠檬; 胡萝卜子; 天名精; 土香薷; 胡萝卜; 茵陈蒿; 黄蒿; 枸橼; 玫瑰花; 野香茅; 生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NING MENG PI; NING MENG; HU LUO BO ZI; TIAN MING JING; TU XIANG RU; HU LUO BO; YIN CHEN HAO; HUANG HAO; JU YUAN; MEI GUI HUA; YE XIANG MAO; SHENG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lemon Pericarp; Lemon; Carrot Seed; Common Carpesium; Common Origanum; Carrot; Capillary Wormwood; Virgate Wormwood; Medicinal Citron; Rugose Rose Flower; Goering Lemongrass; Fresh Common Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
八角茴香; 胡荽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Illicium verum; Coriandrum sativum L.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
枳壳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHI KE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
RU XIANG-乳香
Role
alias
Source
TCMBank
Preferred
No
Name
XIANG YUAN-香橼
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

侧柏叶CE BAI YE(2E)-3,7-Dimethylocta-2,6-dien-1-yl acetate(E)-3,7-Dimethylocta-2,6-dien-1-yl acetate105-87-32,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (E)-Acetic acid, geraniol esterGeranyl acetateGeranyl ethanoate[(2E)-3,7-dimethylocta-2,6-dienyl] acetatetrans-3,7-Dimethyl-2,6-octadien-1-yl acetate7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinalGeranylacetate陈皮;茵陈;花椒Artemisia scoparia;Zanthoxylum bungeanumPericarpium Citri Reticulatae;Virgate wormwood herb;Pricklyash peel5.理气药(22-22)qi-regulating medicinal2,6-Octadien-1-ol,3,7-dimethyl acetate花椒Zanthoxylum bungeanumPricklyash peel17.温里药(11-13)interior-warming medicinal柠檬皮; 柠檬; 胡萝卜子; 天名精; 土香薷; 胡萝卜; 茵陈蒿; 黄蒿; 枸橼; 玫瑰花; 野香茅; 生姜NING MENG PI; NING MENG; HU LUO BO ZI; TIAN MING JING; TU XIANG RU; HU LUO BO; YIN CHEN HAO; HUANG HAO; JU YUAN; MEI GUI HUA; YE XIANG MAO; SHENG JIANGLemon Pericarp; Lemon; Carrot Seed; Common Carpesium; Common Origanum; Carrot; Capillary Wormwood; Virgate Wormwood; Medicinal Citron; Rugose Rose Flower; Goering Lemongrass; Fresh Common Ginger八角茴香; 胡荽Illicium verum; Coriandrum sativum L.枳壳ZHI KERU XIANG-乳香XIANG YUAN-香橼

Cross References

Trusted external identifiers retained for this final record.

Cas
33843-18-4105-87-3
Herb
HBIN027529
Npass
NPC178638
Tcmid
23575246928312
Sym Map
SMIT01431SMIT01810SMIT02247SMIT02541SMIT02561
Tcm Id
41114113
Pub Chem
1549026778015786549
Tcmbank
TCMBANKIN057703TCMBANKIN050598TCMBANKIN009408TCMBANKIN052421TCMBANKIN053485TCMBANKIN057635
Etcm Ingredient
geraniol acetate2,6-Octadien-1-ol,3,7-dimethyl acetate
Itcmdb Generated
ITX-INGREDIENT-40061E33F137ITX-INGREDIENT-7A85CCAB4235ITX-INGREDIENT-61E73D174374ITX-INGREDIENT-2FF3629E5FFDITX-INGREDIENT-83F1484B8321ITX-INGREDIENT-AFEF1256F03AITX-INGREDIENT-4F6531BC3F64ITX-INGREDIENT-C76433253D44

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.80735
Jx
3.57569
Jy
3.70134
Bic
0.70183
Cic
1
Phi
7.0306
Sic
0.73735
Log D
3.313
Sc 0
14
Sc 1
13
Sc 2
15
Type
Other ingredients
Alog P
3.313
Chi 0
10.9747
Chi 1
6.51974
Chi 2
5.75467
In Ch I
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+
Mol Wt
196.29
Pmi X
21.5628
Energy
0.73
Sc 3 C
3
Sc 3 P
12
Smiles
C([H])([H])(OC(=O)C([H])([H])[H])\C([H])=C(\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H]
Zagreb
56
37 Flag
37
Chi 3 C
1.10517
Chi 3 P
2.95679
Chi V 0
9.59251
Chi V 1
4.94432
Chi V 2
3.67321
C Count
12
Kappa 1
14
Kappa 2
8.31999
Kappa 3
11
Mol Log P
3.242200000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2
Alog P Mr
60.333
Chi 3 Ch
0
Dipole X
-7.47488
Dipole Y
-4.03859
Dipole Z
-0.00001
Iac Mean
1.22104
In Ch Ikey
HIGQPQRQIQDZMP-DHZHZOJOSA-N
Is Chiral
0
Ob Score
25.94000169
Suppress
0
Tcm Name
侧柏叶
Admet Bbb
0.455
Chi V 3 C
0.57613
Chi V 3 P
1.80965
Es Sum D O
10.467
Es Sum T N
0
E Adj Equ
114.009
E Adj Mag
147.207
Hba Count
2
Hbd Count
0
Iac Total
41.5156
Jurs Rasa
0.83448
Jurs Rncg
0.2913
Jurs Rncs
5.61825
Jurs Rpcg
0.72708
Jurs Rpcs
6.84881
Jurs Rpsa
0.16551
Jurs Sasa
424.597
Jurs Tasa
354.319
Jurs Tpsa
70.2785
Num Atoms
14
Num Bonds
13
Num Rings
0
Shadow Xy
64.7759
Shadow Xz
44.6048
Shadow Yz
14.9946
Shadow Nu
4.60999
Tcm Name2
Artemisia scoparia;Zanthoxylum bungeanum
V Adj Equ
110.675
V Adj Mag
122.211
Mol2 Path
/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/侧柏叶/Structures/geraniol acetate.mol2
Reference
6, 658, 660
Chi V 3 Ch
0
Dipole Mag
8.49611
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
4.809
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.11
Kappa 2 Am
7.50789
Kappa 3 Am
10.11
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
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
4.17
Es Sum Dss C
2.388
Es Sum S Ch3
7.671
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-235.724
Jurs Dpsa 3
35.1997
Jurs Fnsa 1
0.77758
Jurs Fnsa 2
-0.83287
Jurs Fnsa 3
-0.07084
Jurs Fpsa 1
0.22241
Jurs Fpsa 2
0.0789
Jurs Fpsa 3
0.01206
Jurs Pnsa 1
330.161
Jurs Pnsa 2
-353.631
Jurs Pnsa 3
-30.0773
Jurs Ppsa 1
94.4367
Jurs Ppsa 3
5.12239
Jurs Wnsa 1
140.185
Jurs Wnsa 2
-150.151
Jurs Wnsa 3
-12.7708
Jurs Wpsa 1
40.0976
Jurs Wpsa 3
2.17495
Num Pi Bonds
0
Tcm Name En
CE BAI YE
Level1 Name
7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)
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
2.493
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
3.313
Admet Ext Ppb
-1.82522
Drug Likeness
0.498
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
2
Es Count Dss C
3
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
0
Organic Count
14
Rad Of Gyration
2.65924
Shadow Xyfrac
0.70801
Shadow Xzfrac
0.83684
Shadow Yzfrac
0.75555
Strain Energy
2.07
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
196.146
Molecular Sasa
425.113
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.6753
Shadow Ylength
5.8365
Shadow Zlength
3.40029
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC/C(=C/COC(=O)C)/C)C
Molecular Savol
366.029
Molecule Weight
196.32
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.05846
Admet Solubility
-3.292
Canonical Smiles
CC(=CCCC(=CCOC(=O)C)C)C
Herb Alias Names
(2E)-3,7-Dimethylocta-2,6-dien-1-yl acetate(E)-3,7-Dimethylocta-2,6-dien-1-yl acetate[(2E)-3,7-dimethylocta-2,6-dienyl] acetate105-87-32,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (E)-Geranyl acetateGeranyl ethanoateAcetic acid, geraniol estertrans-3,7-Dimethyl-2,6-octadien-1-yl acetate
Minimized Energy
-1.34
Molecular Weight
182.130
Molecular Volume
187.27
Molecular Weight
196.286
Molecule Formula
C12H20O2
Num Macro Chains
0
Molecular Formula
C11H18O2
Molecular Formula
C12H20O2
Molecular Formula
C12H20O2
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2247.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.266
Admet Ext Hepatotoxic
-18.1435
Admet Unknown Alog P98
0
Molecular Surface Area
256.57
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
0.116
Admet Ext Ppb Applicability#Md
10.1078
Fda Maximum Daily Dose (Fdamdd)
0.038
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.5957
Admet Ext Ppb Applicability#Mdpvalue
0.877095
Molecular Fractional Polar Surface Area
0.102
Admet Ext Hepatotoxic Applicability#Md
8.02599
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006903
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.87927
Quantitative Estimate Of Drug Likeness（Qed）
0.379