ITCMDBv1
IngredientID 3696

3,7-dimethyl-2-6,octadienoic acid methyl ester

C11H18O2

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Herb: 8Ingredient: 1Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3696
Core Entity Id
7294
Source Entity Count
1
Preferred Name
3,7-dimethyl-2-6,octadienoic acid methyl ester
Name En
Pubchem Id
5365910
Smiles Canonical
CC(=CCCC(=CC(=O)OC)C)C
Molecular Formula
C11H18O2
Molecular Weight
182.2630
Inchikey
ACOBBFVLNKYODD-CSKARUKUSA-N
Inchi
InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+
Isomeric Smiles
CC(=CCC/C(=C/C(=O)OC)/C)C
Cas Id
Ob Score
Mol Logp
2.8521
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
4
Drug Likeness
0.3790
Polar Surface Area
26.3000
Molecular Volume
169.7800
Alogp
3.3940

Names

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

Name
3,7-dimethyl-2,6-octadienoic acid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,7-dimethyl-2-6,octadienoic acid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,7-dimethyl-2-6,octadienoic acid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1189-09-9
Role
alias
Source
HERB_v2
Preferred
No
Name
1189-09-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Octadienoic acid, 3,7-dimethyl-, methyl ester, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Octadienoic acid, 3,7-dimethyl-, methyl ester, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2349-14-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2349-14-6
Role
alias
Source
HERB_v2
Preferred
No
Name
E-Methylgeranate
Role
alias
Source
HERB_v2
Preferred
No
Name
E-Methylgeranate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Geranic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Geranic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (E)-geranate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (E)-geranate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl geranate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl geranate
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-26YR95MGP2
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-26YR95MGP2
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (2E)-3,7-dimethylocta-2,6-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2E)-3,7-dimethylocta-2,6-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl geraniate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl geraniate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl Geranate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
methyl geranate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
methyl,geranate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIANG YUAN
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.

3,7-dimethyl-2,6-octadienoic acid methyl ester1189-09-92,6-Octadienoic acid, 3,7-dimethyl-, methyl ester, (E)-2349-14-6E-MethylgeranateGeranic acid methyl esterMethyl (E)-geranateMethyl geranateUNII-26YR95MGP2methyl (2E)-3,7-dimethylocta-2,6-dienoatemethyl geraniatemethyl,geranate香橼Citrus medica LXIANG YUAN5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
1189-09-9
Herb
HBIN007794HBIN007795
Npass
NPC226897
Tcmid
410077441
Tcmsp
MOL003622
Sym Map
SMIT01041
Tcm Id
8216
Pub Chem
5365910
Tcmbank
TCMBANKIN001563TCMBANKIN032821TCMBANKIN027617
Etcm Ingredient
methyl,geranate
Itcmdb Generated
ITX-INGREDIENT-69967D11F482ITX-INGREDIENT-822313AF18B1

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.33467
Jx
3.76409
Jy
3.90129
Bic
0.85353
Cic
0.36576
Phi
6.15476
Sic
0.90115
Log D
3.394
Sc 0
13
Sc 1
12
Sc 2
14
Type
Other ingredients
Alog P
3.394
Chi 0
10.2676
Chi 1
6.05774
Chi 2
5.17904
In Ch I
InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+
Mol Wt
182.263
Pmi X
20.8926
Energy
3.11
Sc 3 C
3
Sc 3 P
12
Smiles
CC(=CCCC(=CC(=O)OC)C)C
Zagreb
52
37 Flag
37
Chi 3 C
0.98559
Chi 3 P
2.98005
Chi V 0
8.88541
Chi V 1
4.44432
Chi V 2
3.33399
C Count
11
Kappa 1
13
Kappa 2
7.40816
Kappa 3
8.33333
Mol Log P
2.852100000000001
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
55.893
Chi 3 Ch
0
Dipole X
-4.91816
Dipole Y
-2.60046
Dipole Z
-0.00036
Iac Mean
1.24089
In Ch Ikey
ACOBBFVLNKYODD-CSKARUKUSA-N
Is Chiral
0
Suppress
0
Tcm Name
香橼
Admet Bbb
0.48
Chi V 3 C
0.54091
Chi V 3 P
1.65669
Es Sum D O
10.805
Es Sum T N
0
E Adj Equ
102.337
E Adj Mag
134.606
Hba Count
2
Hbd Count
0
Iac Total
38.4677
Jurs Rasa
0.8475
Jurs Rncg
0.31549
Jurs Rncs
7.36925
Jurs Rpcg
0.83803
Jurs Rpcs
7.69149
Jurs Rpsa
0.15249
Jurs Sasa
390.428
Jurs Tasa
330.891
Jurs Tpsa
59.5367
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
59.6813
Shadow Xz
40.8952
Shadow Yz
14.9381
Shadow Nu
4.24858
Tcm Name2
Citrus medica L
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/methyl geranate.mol2
Chi V 3 Ch
0
Dipole Mag
5.56332
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
4.517
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.11
Kappa 2 Am
6.6071
Kappa 3 Am
7.47003
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
3.701
Es Sum Dss C
2.101
Es Sum S Ch3
7.468
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-192.376
Jurs Dpsa 3
31.5663
Jurs Fnsa 1
0.74636
Jurs Fnsa 2
-0.74745
Jurs Fnsa 3
-0.0659
Jurs Fpsa 1
0.25363
Jurs Fpsa 2
0.08624
Jurs Fpsa 3
0.01495
Jurs Pnsa 1
291.402
Jurs Pnsa 2
-291.822
Jurs Pnsa 3
-25.7269
Jurs Ppsa 1
99.0257
Jurs Ppsa 3
5.83939
Jurs Wnsa 1
113.771
Jurs Wnsa 2
-113.935
Jurs Wnsa 3
-10.0445
Jurs Wpsa 1
38.6624
Jurs Wpsa 3
2.27985
Num Pi Bonds
0
Tcm Name En
XIANG YUAN
Level1 Name
5.理气药(22-22)
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
1.904
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
3.393
Admet Ext Ppb
0.40638
Drug Likeness
0.379
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
18
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
2.53943
Shadow Xyfrac
0.7105
Shadow Xzfrac
0.83257
Shadow Yzfrac
0.75555
Strain Energy
2.13
Es Count Ss Ch2
2
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
182.131
Molecular Sasa
400.334
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.446
Shadow Ylength
5.81466
Shadow Zlength
3.40018
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC/C(=C/C(=O)OC)/C)C
Molecular Savol
345.517
Molecule Weight
182.29
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.788769
Admet Solubility
-3.413
Canonical Smiles
CC(=CCCC(=CC(=O)OC)C)C
Minimized Energy
0.98
Molecular Weight
182.130
Molecular Volume
169.78
Molecular Weight
0182.26 g/mol
Molecule Formula
C12H20O2
Num Macro Chains
0
Molecular Formula
C11H18O2
Molecular Formula
C11H18O2
Molecular Formula
C11H18O2
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.924
Admet Ext Hepatotoxic
-10.0886
Admet Unknown Alog P98
0
Molecular Surface Area
239.48
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
0.123
Admet Ext Ppb Applicability#Md
10.4697
Fda Maximum Daily Dose (Fdamdd)
0.042
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.6194
Admet Ext Ppb Applicability#Mdpvalue
0.748558
Molecular Fractional Polar Surface Area
0.109
Admet Ext Hepatotoxic Applicability#Md
10.1784
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.060267
Quantitative Estimate Of Drug Likeness（Qed）
0.379