ITCMDBv1
IngredientID 24667

Linalyl propionate

C13H22O2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24667
Core Entity Id
30611
Source Entity Count
1
Preferred Name
Linalyl propionate
Name En
Pubchem Id
61098
Smiles Canonical
C=C[C@@](C)(CCC=C(C)C)OC(=O)CC
Molecular Formula
C13H22O2
Molecular Weight
210.3170
Inchikey
WAQIIHCCEMGYKP-UHFFFAOYSA-N
Inchi
InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3
Isomeric Smiles
CCC(=O)OC(C)(CCC=C(C)C)C=C
Cas Id
Ob Score
Mol Logp
3.6307
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
6
Drug Likeness
0.4940
Polar Surface Area
26.3000
Molecular Volume
207.1700
Alogp
3.7810

Names

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

Name
Linalyl Propionate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Linalyl Propionate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Linalyl propionate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linalyl propionate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
linalyl propionate
Role
preferred
Source
TCMBank
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
1,6-OCTADIEN-3-OL, 3,7-DIMETHYL-, PROPANOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-OCTADIEN-3-OL, 3,7-DIMETHYL-, PROPANOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Octadien-3-ol, 3,7-dimethyl-, propionate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Octadien-3-ol, 3,7-dimethyl-, propionate
Role
alias
Source
HERB_v2
Preferred
No
Name
144-39-8
Role
alias
Source
HERB_v2
Preferred
No
Name
144-39-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-dimethylocta-1,6-dien-3-yl propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-dimethylocta-1,6-dien-3-yl propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Linalool propionate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalool propionate
Role
alias
Source
HERB_v2
Preferred
No
Name
Linalyl n-propionate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalyl n-propionate
Role
alias
Source
HERB_v2
Preferred
No
Name
Linalyl propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalyl propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Propionic acid, linalyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Propionic acid, linalyl ester
Role
alias
Source
itcmdb_public
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

Aliases

Additional names normalized into the restored final schema.

花椒Zanthoxylum bungeanumPricklyash peel1,6-OCTADIEN-3-OL, 3,7-DIMETHYL-, PROPANOATE1,6-Octadien-3-ol, 3,7-dimethyl-, 3-propanoate1,6-Octadien-3-ol, 3,7-dimethyl-, propionate144-39-83,7-dimethylocta-1,6-dien-3-yl propanoateLinalool propionateLinalyl n-propionateLinalyl propanoatePropionic acid, linalyl ester17.温里药(11-13)interior-warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN033281
Npass
NPC27264
Tcmid
33366
Sym Map
SMIT25067
Pub Chem
61098
Tcmbank
TCMBANKIN039485
Itcmdb Generated
ITX-INGREDIENT-390214FF2C81

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.58989
Jx
4.12641
Jy
4.28633
Bic
0.87827
Cic
0.31699
Phi
6.17769
Sic
0.91886
Log D
3.781
Sc 0
15
Sc 1
14
Sc 2
18
Type
Other ingredients
Alog P
3.781
Chi 0
11.8973
Chi 1
6.93166
Chi 2
6.16783
In Ch I
InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3
Mol Wt
210.317
Pmi X
111.519
Energy
2.25
Sc 3 C
6
Sc 3 P
17
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])C([H])([H])[H]
Zagreb
64
37 Flag
37
Chi 3 C
1.6237
Chi 3 P
3.95354
Chi V 0
10.2996
Chi V 1
5.42043
Chi V 2
4.16456
C Count
13
Kappa 1
15
Kappa 2
7.30246
Kappa 3
6.97577
Mol Log P
3.630700000000003
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
63.984
Chi 3 Ch
0
Dipole X
-4.19997
Dipole Y
-1.10644
Dipole Z
0.32887
Iac Mean
1.20369
In Ch Ikey
WAQIIHCCEMGYKP-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
花椒
Admet Bbb
0.6
Chi V 3 C
0.89724
Chi V 3 P
2.26078
Es Sum D O
11.197
Es Sum T N
0
E Adj Equ
134.857
E Adj Mag
186.117
Hba Count
2
Hbd Count
0
Iac Total
44.5366
Jurs Rasa
0.91271
Jurs Rncg
0.27217
Jurs Rncs
3.14953
Jurs Rpcg
0.67808
Jurs Rpcs
2.29285
Jurs Rpsa
0.08728
Jurs Sasa
433.985
Jurs Tasa
396.103
Jurs Tpsa
37.8824
Num Atoms
15
Num Bonds
14
Num Rings
0
Shadow Xy
56.0781
Shadow Xz
45.3999
Shadow Yz
40.8518
Shadow Nu
1.95885
Tcm Name2
Zanthoxylum bungeanum
V Adj Equ
121.951
V Adj Mag
134.606
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/linalyl propionate.mol2
Chi V 3 Ch
0
Dipole Mag
4.35568
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
5.331
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.11
Kappa 2 Am
6.56736
Kappa 3 Am
6.23504
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
3.719
Es Sum Dds N
0
Es Sum Ds Ch
3.848
Es Sum Dss C
1.109
Es Sum S Ch3
7.806
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-352.833
Jurs Dpsa 3
31.9206
Jurs Fnsa 1
0.9065
Jurs Fnsa 2
-1.01715
Jurs Fnsa 3
-0.06887
Jurs Fpsa 1
0.09349
Jurs Fpsa 2
0.03603
Jurs Fpsa 3
0.00468
Jurs Pnsa 1
393.409
Jurs Pnsa 2
-441.427
Jurs Pnsa 3
-29.8873
Jurs Ppsa 1
40.5764
Jurs Ppsa 3
2.03335
Jurs Wnsa 1
170.734
Jurs Wnsa 2
-191.573
Jurs Wnsa 3
-12.9706
Jurs Wpsa 1
17.6096
Jurs Wpsa 3
0.88244
Num Pi Bonds
0
Tcm Name En
Pricklyash 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
2.098
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.529
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.781
Admet Ext Ppb
-1.11512
Drug Likeness
0.494
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
22
Num Ring Bonds
0
Organic Count
15
Rad Of Gyration
2.40001
Shadow Xyfrac
0.48282
Shadow Xzfrac
0.71305
Shadow Yzfrac
0.68899
Strain Energy
2.6
Es Count Ss Ch2
3
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
210.162
Molecular Sasa
434.831
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.1678
Shadow Ylength
10.4
Shadow Zlength
5.70118
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CCC(=O)OC(C)(CCC=C(C)C)C=C
Molecular Savol
373.989
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.886822
Admet Solubility
-3.777
Canonical Smiles
CCC(=O)OC(C)(CCC=C(C)C)C=C
Herb Alias Names
144-39-8Linalyl propanoate3,7-dimethylocta-1,6-dien-3-yl propanoateLinalool propionate1,6-OCTADIEN-3-OL, 3,7-DIMETHYL-, PROPANOATE1,6-Octadien-3-ol, 3,7-dimethyl-, 3-propanoateLinalyl n-propionate1,6-Octadien-3-ol, 3,7-dimethyl-, propionatePropionic acid, linalyl ester
Minimized Energy
-0.35
Molecular Volume
207.17
Molecular Weight
210.313
Num Macro Chains
0
Molecular Formula
C13H22O2
Molecular Formula
C13H22O2
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.736
Admet Ext Hepatotoxic
-14.2068
Admet Unknown Alog P98
0
Molecular Surface Area
276.02
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
0.113
Admet Ext Ppb Applicability#Md
11.0447
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.6334
Admet Ext Ppb Applicability#Mdpvalue
0.463499
Molecular Fractional Polar Surface Area
0.095
Admet Ext Hepatotoxic Applicability#Md
7.55824
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.042681
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.965376