ITCMDBv1
IngredientID 52024

Methyl jasmonate

C13H20O3

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 7Ingredient: 1Reference: 1Target: 1Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
52024
Core Entity Id
95035
Source Entity Count
1
Preferred Name
Methyl jasmonate
Name En
Pubchem Id
24208748
Smiles Canonical
C/C=C\C[C@@H]1CC(=O)C[C@H]1CC(=O)OC
Molecular Formula
C13H20O3
Molecular Weight
224.3000
Inchikey
GEWDNTWNSAZUDX-WQMVXFAESA-N
Inchi
InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1
Isomeric Smiles
CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)OC
Cas Id
Ob Score
64.9995
Mol Logp
2.5011
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
5
Drug Likeness
0.5320
Polar Surface Area
43.3700
Molecular Volume
185.9000
Alogp
1.6890

Names

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

Name
Cis-Methyl Jasmonate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cis-methyl jasmonate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-methyl jasmonate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl jasmonate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl jasmonate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl jasmonate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cis-Methyl jasmonate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cis-Methyl jasmonate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
methyl jasmonate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
茉莉花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
金银花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lonicera japonica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MO LI HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Arabian jasmine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Lonicera confuse
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Jasmonic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Methyl jasmonate
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,7R)-Methyl jasmonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,7R)-Methyl jasmonate
Role
alias
Source
HERB_v2
Preferred
No
Name
1211-29-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
1211-29-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Jasmonic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 2-((1R,2R)-3-oxo-2-((Z)-pent-2-en-1-yl)cyclopentyl)acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 2-((1R,2R)-3-oxo-2-((Z)-pent-2-en-1-yl)cyclopentyl)acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl cis-jasmonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl cis-jasmonate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl jasmonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl jasmonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (-)-jasmonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl jasmonate
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Cis-Methyl Jasmonate茉莉花金银花Lonicera japonicaMO LI HUAArabian jasmineLonicera confuse(-)-Jasmonic acid methyl ester(-)-Methyl jasmonate(3R,7R)-Methyl jasmonate1211-29-6Jasmonic acid methyl esterMethyl 2-((1R,2R)-3-oxo-2-((Z)-pent-2-en-1-yl)cyclopentyl)acetateMethyl cis-jasmonateMethyl jasmonic acidmethyl (-)-jasmonate2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020887HBIN035286
Npass
NPC154728
Tcmid
1453233213
Sym Map
SMIT16655
Tcm Id
18494
Pub Chem
242087485281929
Tcmbank
TCMBANKIN005931TCMBANKIN042764TCMBANKIN060713
Etcm Ingredient
cis-Methyl jasmonatemethyl jasmonate
Itcmdb Generated
ITX-INGREDIENT-765DAD8141C6ITX-INGREDIENT-BFC1CA89BA19ITX-INGREDIENT-F05506C11013ITX-INGREDIENT-F7587ED04C82

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.189893.625
Jx
2.449392.45157
Jy
2.53962.54172
Bic
0.764970.85335
Cic
0.3750.71699
Phi
4.689795.39454
Sic
0.816480.90625
Log D
1.6892.356
Sc 0
1516
Sc 1
1516
Sc 2
1920
Type
Other ingredients
Alog P
1.6892.356
Chi 0
11.259111.9663
Chi 1
7.168237.68507
Chi 2
5.988086.22347
In Ch I
InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1
Mol Wt
224.3
Pmi X
136.601153.368
Energy
17.5117.76
Sc 3 C
4
Sc 3 P
2224
Smiles
C(OC([H])([H])[H])(=O)C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])\C([H])=C([H])/C([H])([H])[H])C1([H])[H])C([H])([H])C1=OC(OC([H])([H])[H])(C([H])([H])[C@]1([H])C([H])([H])C([H])([H])C(=O)[C@@]1([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])[H])=OCCC=CCC1C(CCC1=O)CC(=O)OC
Zagreb
6872
37 Flag
37
Chi 3 C
0.827120.91068
Chi 3 P
4.407414.87225
Chi V 0
10.06979.36257
Chi V 1
5.366535.93141
Chi V 2
4.052074.26717
C Count
12
Kappa 1
13.066714.0625
Kappa 2
6.554017.34999
Kappa 3
4.165284.42361
Mol Log P
2.501100000000001
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
58.69863.325
Chi 3 Ch
0
Dipole X
1.130832.08814
Dipole Y
-2.601984.13269
Dipole Z
-0.279880.52945
Iac Mean
1.30051.32217
In Ch Ikey
GEWDNTWNSAZUDX-WQMVXFAESA-N
Is Chiral
0
Ob Score
64.999498
Suppress
0
Tcm Name
茉莉花金银花
Admet Bbb
-0.115-0.321
Chi V 3 C
0.426770.49432
Chi V 3 P
2.977443.19303
Es Sum D O
22.46222.861
Es Sum T N
0
E Adj Equ
147.41160.067
E Adj Mag
199.421212.877
Hba Count
3
Hbd Count
0
Iac Total
43.631946.8181
Jurs Rasa
0.73060.78427
Jurs Rncg
0.255360.26765
Jurs Rncs
6.137096.18355
Jurs Rpcg
0.51090.52631
Jurs Rpcs
2.961533.94069
Jurs Rpsa
0.215720.26939
Jurs Sasa
405.629413.284
Jurs Tasa
296.353324.128
Jurs Tpsa
109.27689.1563
Num Atoms
1516
Num Bonds
1516
Num Rings
1
Shadow Xy
62.091665.4052
Shadow Xz
36.808539.8889
Shadow Yz
32.871233.0856
Shadow Nu
2.28542.72939
Tcm Name2
Lonicera japonicaMO LI HUA
V Adj Equ
127.465139.152
V Adj Mag
147.207160
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/methyl jasmonate.mol2/TCM_database/2003_3d_all/5730.mol2
Reference
1483
Chi V 3 Ch
0
Dipole Mag
2.850864.66044
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
4.6314.653
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.111213.1065
Kappa 2 Am
5.808416.58549
Kappa 3 Am
3.590243.8567
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
4.0474.123
Es Sum Dss C
0.0680.096
Es Sum S Ch3
3.3533.462
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-120.072-97.9244
Jurs Dpsa 3
42.304445.7391
Jurs Fnsa 1
0.62070.64526
Jurs Fnsa 2
-0.74059-0.80695
Jurs Fnsa 3
-0.08658-0.09534
Jurs Fpsa 1
0.354730.37929
Jurs Fpsa 2
0.181090.18796
Jurs Fpsa 3
0.015780.01742
Jurs Pnsa 1
251.777266.678
Jurs Pnsa 2
-300.402-333.499
Jurs Pnsa 3
-35.7807-38.6719
Jurs Ppsa 1
146.606153.852
Jurs Ppsa 3
6.523677.06713
Jurs Wnsa 1
102.128110.214
Jurs Wnsa 2
-121.852-137.83
Jurs Wnsa 3
-14.7876-15.6865
Jurs Wpsa 1
60.590262.4069
Jurs Wpsa 3
2.696132.86663
Num Pi Bonds
0
Tcm Name En
Arabian jasmineLonicera confuse
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
43.531
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
2.4283.591
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.2110.508
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
1.6892.356
Admet Ext Ppb
-0.3760250.149858
Drug Likeness
0.532
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
2
Es Count S Ch3
2
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
3
Num Fragments
1
Num Hydrogens
1820
Num Ring Bonds
5
Organic Count
1516
Rad Of Gyration
2.272252.37894
Shadow Xyfrac
0.51180.64294
Shadow Xzfrac
0.704540.73271
Shadow Yzfrac
0.738470.74434
Strain Energy
5.015.87
Es Count Ss Ch2
45
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
210.126224.141
Molecular Sasa
413.748438.528
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.92712.1897
Shadow Ylength
9.309819.95264
Shadow Zlength
4.466064.78121
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)OC
Molecular Savol
359.077379.589
Num Atom Classes
1516
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.90994-2.74723
Admet Solubility
-2.241-2.775
Canonical Smiles
CCC=CCC1C(CCC1=O)CC(=O)OC
Herb Alias Names
Methyl jasmonate(-)-Methyl jasmonate1211-29-6Methyl cis-jasmonateMethyl 2-((1R,2R)-3-oxo-2-((Z)-pent-2-en-1-yl)cyclopentyl)acetateJasmonic acid methyl estermethyl (-)-jasmonate(-)-Jasmonic acid methyl ester(3R,7R)-Methyl jasmonateMethyl jasmonic acid
Minimized Energy
11.8912.5
Molecular Weight
210.130224.140
Molecular Volume
185.9198.25
Molecular Weight
210.27224.296224.3 g/mol
Num Macro Chains
0
Molecular Formula
C12H18O3C13H20O3
Molecular Formula
C12H18O3C13H20O3
Molecular Formula
C13H20O3
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
1516
Num Explicit Bonds
1516
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
56
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.651-3.123
Admet Ext Hepatotoxic
-5.71959-9.66601
Admet Unknown Alog P98
0
Molecular Surface Area
238.15255.35
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
3
Molecular Polar Surface Area
43.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1740.184
Admet Ext Ppb Applicability#Md
8.766259.29879
Fda Maximum Daily Dose (Fdamdd)
0.6050.793
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.302513.4329
Admet Ext Ppb Applicability#Mdpvalue
0.9890090.998901
Molecular Fractional Polar Surface Area
0.1690.182
Admet Ext Hepatotoxic Applicability#Md
10.010210.2804
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0001080.012423
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0471830.088078
Quantitative Estimate Of Drug Likeness（Qed）
0.5270.532