Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 7Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5199
- Core Entity Id
- 8966
- Source Entity Count
- 1
- Preferred Name
- Linalyl acetate
- Name En
- Pubchem Id
- 442474
- Smiles Canonical
- C=C[C@@](C)(CCC=C(C)C)OC(C)=O
- Molecular Formula
- C12H20O2
- Molecular Weight
- 196.2900
- Inchikey
- UWKAYLJWKGQEPM-LBPRGKRZSA-N
- Inchi
- InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3
- Isomeric Smiles
- CC(=CCCC(C)(C=C)OC(=O)C)C
- Cas Id
- 115-95-7
- Ob Score
- 27.7260
- Mol Logp
- 3.2406
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4980
- Polar Surface Area
- 26.3000
- Molecular Volume
- 187.9600
- Alogp
- 3.1140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
[(3R)-3,7-Dimethylocta-1,6-Dien-3-Yl] Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(±)-linalyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Linalool acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Linalool acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linalyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Linalyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linalyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(3R)-3,7-Dimethylocta-1,6-Dien-3-Yl] Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(3R)-3,7-dimethylocta-1,6-dien-3-yl] acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(3r)-3,7-dimethylocta-1,6-dien-3-yl] acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(3r)-3,7-dimethylocta-1,6-dien-3-yl] acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
linalool acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
linalyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胡桃仁;野花椒叶;柠檬;枸橼;麝香草;厚朴;黄花蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU TAO RENl;YE HUA JIAO YE;NING MENG;JU YUAN;SHE XIANG CAO;HOU PO;HUANG HUA HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EngIish WaInut Seed;Flatspine Pricklyash Leaf;Lemon;Medicinal Citron;Thyme;Officinal Magnolia;Sweet Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-1,5-Dimethyl-1-vinylhex-4-enyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-linalyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-Linalyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-Linalyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(s)-linalyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
1,6-Octadien-3-ol, 3,7-dimethyl-, acetate, (3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Octadien-3-ol, 3,7-dimethyl-, acetate, (3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
115-95-7
Role
alias
Source
HERB_v2
Preferred
No
Name
115-95-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
16509-46-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
16509-46-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-dimethylocta-1,6-dien-3-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-dimethylocta-1,6-dien-3-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
3ID3M89AV9
Role
alias
Source
TCMBank
Preferred
No
Name
51685-40-6
Role
alias
Source
TCMBank
Preferred
No
Name
AC1OE5T3
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-33267
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid linalool ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid linalool ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Bergamiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bergamiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Bergamol
Role
alias
Source
HERB_v2
Preferred
No
Name
Bergamol
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09863
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:78335
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-07639
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-32467
Role
alias
Source
TCMBank
Preferred
No
Name
Coriandrol acetate
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 240-575-7
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 240-575-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 257-347-8
Role
alias
Source
TCMBank
Preferred
No
Name
J7C5I8LV3G
Role
alias
Source
HERB_v2
Preferred
No
Name
J7C5I8LV3G
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-LINALYL ACETATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-LINALYL ACETATE
Role
alias
Source
HERB_v2
Preferred
No
Name
LINALYL ACETATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR01020058
Role
alias
Source
TCMBank
Preferred
No
Name
Licareol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Licareol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Linalol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalool acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalool acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Linalyl acetate, (+)-
Role
alias
Source
TCMBank
Preferred
No
Name
Lynalyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Lynalyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15745424
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-3ID3M89AV9
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-5K47SSQ51G component UWKAYLJWKGQEPM-GFCCVEGCSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-J7C5I8LV3G
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-J7C5I8LV3G
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC01531613
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC2041035
Role
alias
Source
TCMBank
Preferred
No
Name
[(1R)-1,5-dimethyl-1-vinyl-hex-4-enyl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(3R)-3,7-dimethylocta-1,6-dien-3-yl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(1R)-1,5-dimethyl-1-vinylhex-4-enyl] ester
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
licareol acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
licareol,acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
枳壳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHI KE
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
Aliases
Additional names normalized into the restored final schema.
[(3R)-3,7-Dimethylocta-1,6-Dien-3-Yl] Acetate(±)-linalyl acetateLinalool acetate胡桃仁;野花椒叶;柠檬;枸橼;麝香草;厚朴;黄花蒿花椒HU TAO RENl;YE HUA JIAO YE;NING MENG;JU YUAN;SHE XIANG CAO;HOU PO;HUANG HUA HAOZanthoxylum schinifoliumEngIish WaInut Seed;Flatspine Pricklyash Leaf;Lemon;Medicinal Citron;Thyme;Officinal Magnolia;Sweet WormwoodPricklyash peel(+)-1,5-Dimethyl-1-vinylhex-4-enyl acetate(-)-linalyl acetate(R)-Linalyl acetate(s)-linalyl acetate1,6-Octadien-3-ol, 3,7-dimethyl-, acetate, (3R)-115-95-716509-46-93,7-dimethylocta-1,6-dien-3-yl acetate3ID3M89AV951685-40-6AC1OE5T3AJ-33267Acetic acid linalool esterBergamiolBergamolC09863CHEBI:78335CJ-07639CJ-32467Coriandrol acetateEINECS 240-575-7EINECS 257-347-8J7C5I8LV3GL-LINALYL ACETATELMPR01020058Licareol acetateLinalol acetateLinalyl acetate, (+)-Lynalyl acetateSCHEMBL15745424UNII-3ID3M89AV9UNII-5K47SSQ51G component UWKAYLJWKGQEPM-GFCCVEGCSA-NUNII-J7C5I8LV3GZINC01531613ZINC2041035[(1R)-1,5-dimethyl-1-vinyl-hex-4-enyl] acetate[(3R)-3,7-dimethylocta-1,6-dien-3-yl] ethanoate[(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetateacetic acid [(1R)-1,5-dimethyl-1-vinylhex-4-enyl] ester17.温里药(11-13)interior-warming medicinallicareol,acetate枳壳ZHI KE5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
115-95-7
Herb
HBIN009501HBIN033266HBIN033274
Npass
NPC15912NPC215894NPC37947
Tcmid
1284433666
Tcmsp
MOL001103MOL005151
Sym Map
SMIT01484SMIT03575SMIT06951
Tcm Id
142841540216825183211832218439184401844118442202922320523206232072320823209232102321123212232132957
Pub Chem
44247469999808294
Tcmbank
TCMBANKIN002128TCMBANKIN010235TCMBANKIN015543TCMBANKIN053877TCMBANKIN056365TCMBANKIN057637
Etcm Ingredient
(±)-linalyl acetateLinalyl acetatelicareol acetatelicareol,acetate
Itcmdb Generated
ITX-INGREDIENT-21A983CCCD42ITX-INGREDIENT-598275F10354ITX-INGREDIENT-79D8121C8191ITX-INGREDIENT-A1191EAC038AITX-INGREDIENT-734A6D848E85ITX-INGREDIENT-D43E370610B4ITX-INGREDIENT-DCC93A128089
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.23592
Jx
4.06715
Jy
4.22682
Bic
0.80898
Cic
0.57142
Phi
5.39331
Sic
0.84991
Log D
3.114
Sc 0
14
Sc 1
13
Sc 2
17
Type
Other ingredients
Alog P
3.114
Chi 0
11.1902
Chi 1
6.39366
Chi 2
6.04825
In Ch I
InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m0/s1
Mol Wt
196.29
Pmi X
41.379982.6247
Cas Id
115-95-7
Energy
2.132.37
Sc 3 C
6
Sc 3 P
15
Smiles
C(O[C@@](C([H])([H])[H])(C([H])=C([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])(=O)C([H])([H])[H]C([H])([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])=C([H])[H]CC(=CCCC(C)(C=C)OC(=O)C)C
Zagreb
60
37 Flag
37
Chi 3 C
1.74327
Chi 3 P
3.3164
Chi V 0
9.59251
Chi V 1
4.85977
Chi V 2
3.93058
C Count
12
Kappa 1
14
Kappa 2
6.4775
Kappa 3
7.03999
Mol Log P
3.240600000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
59.357
Chi 3 Ch
0
Dipole X
-4.494021.02573
Dipole Y
-0.96215.77256
Dipole Z
-0.076920.08249
Iac Mean
1.22104
In Ch Ikey
UWKAYLJWKGQEPM-LBPRGKRZSA-NUWKAYLJWKGQEPM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
27.72627.7261775527.72617836.843
Suppress
0
Tcm Name
胡桃仁;野花椒叶;柠檬;枸橼;麝香草;厚朴;黄花蒿花椒
Admet Bbb
0.393
Chi V 3 C
0.92165
Chi V 3 P
2.002
Es Sum D O
10.829
Es Sum T N
0
E Adj Equ
122.405
E Adj Mag
172.974
Hba Count
2
Hbd Count
0
Iac Total
41.5156
Jurs Rasa
0.884030.88415
Jurs Rncg
0.28651
Jurs Rncs
3.438343.92953
Jurs Rpcg
0.69156
Jurs Rpcs
2.17143.50764
Jurs Rpsa
0.115840.11596
Jurs Sasa
404.076410.029
Jurs Tasa
357.217362.531
Jurs Tpsa
46.859147.4983
Num Atoms
14
Num Bonds
13
Num Rings
0
Shadow Xy
51.559158.7936
Shadow Xz
43.934246.0221
Shadow Yz
27.059937.4341
Shadow Nu
1.867352.23216
Tcm Name2
HU TAO RENl;YE HUA JIAO YE;NING MENG;JU YUAN;SHE XIANG CAO;HOU PO;HUANG HUA HAOZanthoxylum schinifolium
V Adj Equ
110.675
V Adj Mag
122.211
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/linalyl acetate.mol2/TCM_database/2003_3d_all/4909.mol2
Reference
2, 6, 658, 660
Chi V 3 Ch
0
Dipole Mag
4.596585.86349
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
5.182
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.11
Kappa 2 Am
5.75945
Kappa 3 Am
6.26794
Num Hdonors
0
Num Chains
5
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
3.685
Es Sum Dds N
0
Es Sum Ds Ch
3.817
Es Sum Dss C
1.017
Es Sum S Ch3
7.399
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-256.745-267.046
Jurs Dpsa 3
30.141131.2911
Jurs Fnsa 1
0.817690.82564
Jurs Fnsa 2
-0.87217-0.88065
Jurs Fnsa 3
-0.0676-0.07065
Jurs Fpsa 1
0.174350.1823
Jurs Fpsa 2
0.065170.06814
Jurs Fpsa 3
0.005660.007
Jurs Pnsa 1
330.411338.537
Jurs Pnsa 2
-352.421-361.089
Jurs Pnsa 3
-27.3121-28.967
Jurs Ppsa 1
71.491773.6655
Jurs Ppsa 3
2.324132.82893
Jurs Wnsa 1
133.511138.81
Jurs Wnsa 2
-142.405-148.057
Jurs Wnsa 3
-11.0362-11.8773
Jurs Wpsa 1
29.313729.7665
Jurs Wpsa 3
0.952961.1431
Num Pi Bonds
0
Tcm Name En
EngIish WaInut Seed;Flatspine Pricklyash Leaf;Lemon;Medicinal Citron;Thyme;Officinal Magnolia;Sweet WormwoodPricklyash peel
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
1.679
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.53
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.114
Admet Ext Ppb
-3.05637
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
1
Es Count Dds N
0
Es Count Ds Ch
2
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
0
Organic Count
14
Rad Of Gyration
2.37023.37909
Shadow Xyfrac
0.506550.60769
Shadow Xzfrac
0.595950.71264
Shadow Yzfrac
0.624320.68678
Strain Energy
2.142.36
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
196.146
Molecular Sasa
410.051
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.729513.1292
Shadow Ylength
7.368929.4863
Shadow Zlength
5.745815.88182
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=CCCC(C)(C=C)OC(=O)C)CCC(=CCC[C@](C)(C=C)OC(=O)C)C
Molecular Savol
353.477
Molecule Weight
196.288196.32
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.06565
Admet Solubility
-3.236
Canonical Smiles
CC(=CCCC(C)(C=C)OC(=O)C)C
Herb Alias Names
(R)-Linalyl acetate16509-46-9(-)-linalyl acetateLinalyl acetate, (-)-UNII-J7C5I8LV3GJ7C5I8LV3GL-LINALYL ACETATEEINECS 240-575-71,6-Octadien-3-ol, 3,7-dimethyl-, acetate, (3R)-
Minimized Energy
-0.010.01
Molecular Weight
196.150
Molecular Volume
187.96188.64
Molecular Weight
196.286196.29196.29 g/mol
Molecule Formula
C12H20O2
Num Macro Chains
0
Molecular Formula
C12H20O2
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
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
-3.466
Admet Ext Hepatotoxic
-14.5121
Admet Unknown Alog P98
0
Molecular Surface Area
258.73
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
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.12
Admet Ext Ppb Applicability#Md
10.9517
Fda Maximum Daily Dose (Fdamdd)
0.0200.037
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.6195
Admet Ext Ppb Applicability#Mdpvalue
0.512015
Molecular Fractional Polar Surface Area
0.101
Admet Ext Hepatotoxic Applicability#Md
7.52257
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.043717
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.969043
Quantitative Estimate Of Drug Likeness（Qed）
0.498