ITCMDBv1
IngredientID 23188

Jasmonic acid

C12H18O3

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Herb: 8Ingredient: 1Target: 21Links: 32
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23188
Core Entity Id
28961
Source Entity Count
1
Preferred Name
Jasmonic acid
Name En
Pubchem Id
5281166
Smiles Canonical
CCC=CCC1C(CCC1=O)CC(=O)O
Molecular Formula
C12H18O3
Molecular Weight
210.2730
Inchikey
ZNJFBWYDHIGLCU-HWKXXFMVSA-N
Inchi
InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+/m1/s1
Isomeric Smiles
CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O
Cas Id
Ob Score
Mol Logp
2.4127
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
5
Drug Likeness
0.7090
Polar Surface Area
54.3700
Molecular Volume
184.5300
Alogp
2.1310

Names

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

Name
(-)-Jasmonic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-Jasmonic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-Jasmonic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-jasmonic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-jasmonic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
jasmonic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
蚕豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Broadbean
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-7-iso-Jasmonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-7-iso-Jasmonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+/-)-Jasmonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Jasmonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,7R)-Jasmonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,7R)-Jasmonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,7S)-epi-jasmonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,7S)-epi-jasmonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,7S)-iso-jasmonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,7S)-iso-jasmonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Oxo-2-(2-pentenyl)cyclopentaneacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Oxo-2-(2-pentenyl)cyclopentaneacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
62653-85-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
62653-85-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6894-38-8
Role
alias
Source
HERB_v2
Preferred
No
Name
6894-38-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-epi-JasmonicAcid
Role
alias
Source
HERB_v2
Preferred
No
Name
7-epi-JasmonicAcid
Role
alias
Source
itcmdb_public
Preferred
No
Name
77026-92-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
77026-92-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Jasmonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Jasmonate
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6RI5N05OWW
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6RI5N05OWW
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Jasmonic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Jasmonic Acid
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-Jasmonic Acid蚕豆CAN DOUBroadbean(+)-7-iso-Jasmonic acid(+/-)-Jasmonic acid(1R,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneacetic acid(3R,7R)-Jasmonic acid(3R,7S)-epi-jasmonic acid(3R,7S)-iso-jasmonic acid2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid3-Oxo-2-(2-pentenyl)cyclopentaneacetic acid62653-85-46894-38-87-epi-JasmonicAcid77026-92-7JasmonateUNII-6RI5N05OWWtrans-Jasmonic Acid

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN031461HBIN031462HBIN031463
Npass
NPC266852NPC60120
Tcmid
118223010433187
Sym Map
SMIT19662
Pub Chem
52811667251183
Tcmbank
TCMBANKIN027919TCMBANKIN046045TCMBANKIN060712
Etcm Ingredient
(-)-Jasmonic acid
Itcmdb Generated
ITX-INGREDIENT-8844CE137477ITX-INGREDIENT-9E572229F2DBITX-INGREDIENT-BD49D0E7FE1FITX-INGREDIENT-D81429383619

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.64022
Jx
2.46774
Jy
2.53822
Bic
0.87297
Cic
0.26666
Phi
4.68979
Sic
0.93174
Log D
0.741
Sc 0
15
Sc 1
15
Sc 2
19
Type
Other ingredients
Alog P
2.131
Chi 0
11.2591
Chi 1
7.14706
Chi 2
6.10389
In Ch I
InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+/m1/s1InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
Mol Wt
210.273
Pmi X
127.161
Energy
18.85
Sc 3 C
4
Sc 3 P
22
Smiles
CCC=CCC1C(CCC1=O)CC(=O)O[C@@]1(C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])[H])([H])[C@](C([H])([H])C(=O)O[H])([H])C([H])([H])C([H])([H])C1=O
Zagreb
68
Chi 3 C
0.9467
Chi 3 P
4.24436
Chi V 0
9.10864
Chi V 1
5.54265
Chi V 2
4.08477
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
4.16528
Mol Log P
2.4127
Sc 3 Ch
0
Version
v2
Alog P Mr
58.556
Chi 3 Ch
0
Dipole X
-3.77129
Dipole Y
1.99976
Dipole Z
-0.51228
Iac Mean
1.32217
In Ch Ikey
ZNJFBWYDHIGLCU-HWKXXFMVSA-NZNJFBWYDHIGLCU-QKMQQOOLSA-N
Is Chiral
0
Suppress
0
Tcm Name
可可蚕豆
Admet Bbb
-0.372
Chi V 3 C
0.4324
Chi V 3 P
2.97332
Es Sum D O
22.141
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
2
Hbd Count
0
Iac Total
43.6319
Jurs Rasa
0.67572
Jurs Rncg
0.26262
Jurs Rncs
14.295
Jurs Rpcg
0.55859
Jurs Rpcs
3.64273
Jurs Rpsa
0.32427
Jurs Sasa
392.819
Jurs Tasa
265.437
Jurs Tpsa
127.382
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
61.4933
Shadow Xz
39.1861
Shadow Yz
32.3959
Shadow Nu
2.39502
Tcm Name2
CAN DOULasiodiplodia theobroma
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/4585.mol2/TCM_database/2007_3d_all/11825.mol2
Reference
658658, 1521, 3966
Chi V 3 Ch
0
Dipole Mag
4.29931
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
8.72
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1112
Kappa 2 Am
5.80841
Kappa 3 Am
3.59024
Num Hdonors
1
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
4.033
Es Sum Dss C
-0.555
Es Sum S Ch3
2.043
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-216.988
Jurs Dpsa 3
51.8781
Jurs Fnsa 1
0.77619
Jurs Fnsa 2
-0.98048
Jurs Fnsa 3
-0.12189
Jurs Fpsa 1
0.2238
Jurs Fpsa 2
0.10355
Jurs Fpsa 3
0.01017
Jurs Pnsa 1
304.904
Jurs Pnsa 2
-385.15
Jurs Pnsa 3
-47.8806
Jurs Ppsa 1
87.9155
Jurs Ppsa 3
3.99751
Jurs Wnsa 1
119.772
Jurs Wnsa 2
-151.295
Jurs Wnsa 3
-18.8084
Jurs Wpsa 1
34.5349
Jurs Wpsa 3
1.57029
Num Pi Bonds
0
Tcm Name En
Broadbean
Admet Psa 2 D
55.417
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.114
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
3
Num H Donors
1
Admet Alog P98
2.131
Admet Ext Ppb
-0.498303
Drug Likeness
0.709
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
1
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
18
Num Ring Bonds
5
Organic Count
15
Rad Of Gyration
2.29452
Shadow Xyfrac
0.54926
Shadow Xzfrac
0.71048
Shadow Yzfrac
0.69302
Strain Energy
4.79
Es Count Ss Ch2
5
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
210.126
Molecular Sasa
411.978
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.4932
Shadow Ylength
9.74106
Shadow Zlength
4.7988
Admet Bbb Level
2
Isomeric Smiles
CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)OCC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)O
Molecular Savol
357.903
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.88814
Admet Solubility
-2.162
Canonical Smiles
CCC=CCC1C(CCC1=O)CC(=O)O
Herb Alias Names
6894-38-8(-)-Jasmonic acidJasmonatetrans-Jasmonic Acid77026-92-7(+/-)-Jasmonic acid3-Oxo-2-(2-pentenyl)cyclopentaneacetic acid(3R,7R)-Jasmonic acidUNII-6RI5N05OWW
Minimized Energy
14.06
Molecular Weight
210.130
Molecular Volume
184.53
Molecular Weight
210.27210.27 g/mol
Num Macro Chains
0
Molecular Formula
C12H18O3
Molecular Formula
C12H18O3
Molecular Formula
C12H18O3
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
105.831
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.78
Admet Ext Hepatotoxic
-8.75981
Admet Unknown Alog P98
0
Molecular Surface Area
231.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
54.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.256
Admet Ext Ppb Applicability#Md
7.3268
Fda Maximum Daily Dose (Fdamdd)
0.137
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.24241
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.235
Admet Ext Hepatotoxic Applicability#Md
10.1613
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.305863
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.062717
Quantitative Estimate Of Drug Likeness（Qed）
0.709