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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26039
- Core Entity Id
- 32133
- Source Entity Count
- 1
- Preferred Name
- Methyl(2e,8z)-decadien-4,6-diynoate
- Name En
- Pubchem Id
- 6443002
- Smiles Canonical
- CC=CC#CC#CC=CC(=O)OC
- Molecular Formula
- C11H10O2
- Molecular Weight
- 174.1990
- Inchikey
- GXPDZHWFJLUFGY-PWGWRZEZSA-N
- Inchi
- InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3-,10-9+
- Isomeric Smiles
- C/C=C\C#CC#C/C=C/C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.2985
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3400
- Polar Surface Area
- 26.3000
- Molecular Volume
- 154.6900
- Alogp
- 2.7690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl(2E,8Z)-Decadien-4,6-Diynoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl(2E,8Z)-decadien-4,6-diynoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl(2e,8z)-decadien-4,6-diynoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl(2e,8z)-decadien-4,6-diynoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl(2e,8z)-decadien-4,6-diynoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E,8Z)-2,8-Decadiene-4,6-diynoic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,8Z)-2,8-Decadiene-4,6-diynoic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E,Z)-Matricaria ester
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,Z)-Matricaria ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,8-Decadiene-4,6-diynoic acid, methyl ester, (E,Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,8-Decadiene-4,6-diynoic acid, methyl ester, (E,Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
23180-59-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
23180-59-8
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101314374
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101314374
Role
alias
Source
HERB_v2
Preferred
No
Name
GXPDZHWFJLUFGY-PWGWRZEZSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
GXPDZHWFJLUFGY-PWGWRZEZSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (8Z,2E)deca-2,8-dien-4,6-diynoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (8Z,2E)deca-2,8-dien-4,6-diynoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16685620
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16685620
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2E,8Z)-deca-2,8-dien-4,6-diynoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2E,8Z)-deca-2,8-dien-4,6-diynoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Matricaria Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Matricaria ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
matricaria ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEBI:229165
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 10-(2-methylbut-2-enoyloxy)(2Z,8Z)deca-2,8-dien-4,6-diynoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (2Z,8Z)-10-[(E)-2-methylbut-2-enoyl]oxydeca-2,8-dien-4,6-diynoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
一枝黄花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI ZHI HUANG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Goldenrod
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E,8Z)-2,8-Decadiene-4,6-diynoic acid methyl ester(E,Z)-Matricaria ester2,8-Decadiene-4,6-diynoic acid, methyl ester, (E,Z)-23180-59-8DTXSID101314374GXPDZHWFJLUFGY-PWGWRZEZSA-NMethyl (8Z,2E)deca-2,8-dien-4,6-diynoateSCHEMBL16685620methyl (2E,8Z)-deca-2,8-dien-4,6-diynoateMatricaria EsterCHEBI:229165Methyl 10-(2-methylbut-2-enoyloxy)(2Z,8Z)deca-2,8-dien-4,6-diynoatemethyl (2Z,8Z)-10-[(E)-2-methylbut-2-enoyl]oxydeca-2,8-dien-4,6-diynoate一枝黄花YI ZHI HUANG HUACommon Goldenrod
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034957HBIN034554
Npass
NPC206196NPC277246
Tcmid
2549413596
Sym Map
SMIT25407SMIT25317
Pub Chem
644300253195736475132
Tcmbank
TCMBANKIN022747TCMBANKIN023842TCMBANKIN054487
Etcm Ingredient
Methyl(2E,8Z)-decadien-4,6-diynoateMatricaria ester
Itcmdb Generated
ITX-INGREDIENT-360F5EA9D58DITX-INGREDIENT-BD20134A6ED2ITX-INGREDIENT-247457162FB2ITX-INGREDIENT-5F73D18CD882ITX-INGREDIENT-76C9A320F8F4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02698
Jx
3.84848
Jy
3.983
Bic
0.71257
Cic
0.67345
Phi
7.19389
Sic
0.818
Log D
2.769
Sc 0
13
Sc 1
12
Sc 2
12
Type
Other ingredients
Alog P
2.769
Chi 0
9.94131
Chi 1
6.30806
Chi 2
4.42341
In Ch I
InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3-,10-9+
Mol Wt
174.199
Pmi X
10.5798
Energy
32.75
Sc 3 C
1
Sc 3 P
11
Smiles
CC=CC#CC#CC=CC(=O)OC
Zagreb
48
Chi 3 C
0.28867
Chi 3 P
2.9974
Chi V 0
7.62589
Chi V 1
3.67653
Chi V 2
1.89516
Kappa 1
13
Kappa 2
10.0833
Kappa 3
9.91735
Mol Log P
1.2985
Sc 3 Ch
0
Version
v2
Alog P Mr
55.254
Chi 3 Ch
0
Dipole X
-4.35562
Dipole Y
-4.63745
Dipole Z
-0.00078
Iac Mean
1.33777
In Ch Ikey
GXPDZHWFJLUFGY-PWGWRZEZSA-N
Is Chiral
0
Suppress
0
Tcm Name
一枝黄花
Admet Bbb
0.287
Chi V 3 C
0.04811
Chi V 3 P
0.96077
Es Sum D O
10.522
Es Sum T N
0
E Adj Equ
93.6032
E Adj Mag
110.039
Hba Count
2
Hbd Count
0
Iac Total
30.7689
Jurs Rasa
0.83624
Jurs Rncg
0.36542
Jurs Rncs
8.53561
Jurs Rpcg
0.81575
Jurs Rpcs
8.27505
Jurs Rpsa
0.16375
Jurs Sasa
445.365
Jurs Tasa
372.433
Jurs Tpsa
72.9317
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
61.9719
Shadow Xz
52.8231
Shadow Yz
13.1982
Shadow Nu
5.40439
Tcm Name2
YI ZHI HUANG HUA
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/5589.mol2
Reference
1281
Chi V 3 Ch
0
Dipole Mag
6.36217
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
4.354
Es Sum T Ch
0
Es Sum Ts C
10.373
Kappa 1 Am
11.23
Kappa 2 Am
8.32775
Kappa 3 Am
8.13339
Num Hdonors
0
Num Chains
2
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
6.15
Es Sum Dss C
-0.421
Es Sum S Ch3
3.185
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-228.958
Jurs Dpsa 3
34.5617
Jurs Fnsa 1
0.75704
Jurs Fnsa 2
-0.65451
Jurs Fnsa 3
-0.06281
Jurs Fpsa 1
0.24295
Jurs Fpsa 2
0.08508
Jurs Fpsa 3
0.01479
Jurs Pnsa 1
337.161
Jurs Pnsa 2
-291.493
Jurs Pnsa 3
-27.9725
Jurs Ppsa 1
108.204
Jurs Ppsa 3
6.58927
Jurs Wnsa 1
150.16
Jurs Wnsa 2
-129.821
Jurs Wnsa 3
-12.458
Jurs Wpsa 1
48.1902
Jurs Wpsa 3
2.93463
Num Pi Bonds
0
Tcm Name En
Common Goldenrod
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
4
Es Sum Ss Ch2
0
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
2.769
Admet Ext Ppb
0.333414
Drug Likeness
0.34
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
4
Es Count Dss C
1
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
2
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
3.90436
Shadow Xyfrac
0.63285
Shadow Xzfrac
0.8448
Shadow Yzfrac
0.72839
Strain Energy
12.97
Es Count Ss Ch2
0
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
174.068
Molecular Sasa
394.642
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.3826
Shadow Ylength
5.32705
Shadow Zlength
3.40141
Admet Bbb Level
1
Isomeric Smiles
C/C=C\C#CC#C/C=C/C(=O)OC
Molecular Savol
348.329
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.761351
Admet Solubility
-2.758
Canonical Smiles
CC=CC#CC#CC=CC(=O)OC
Herb Alias Names
23180-59-8methyl (2E,8Z)-deca-2,8-dien-4,6-diynoate(E,Z)-Matricaria ester2,8-Decadiene-4,6-diynoic acid, methyl ester, (E,Z)-SCHEMBL16685620GXPDZHWFJLUFGY-PWGWRZEZSA-NDTXSID101314374Methyl (8Z,2E)deca-2,8-dien-4,6-diynoate(2E,8Z)-2,8-Decadiene-4,6-diynoic acid methyl ester
Minimized Energy
19.78
Molecular Weight
174.070
Molecular Volume
154.69
Molecular Weight
174.2 g/mol
Num Macro Chains
0
Molecular Formula
C11H10O2
Molecular Formula
C11H10O2
Molecular Formula
C11H10O2
Num Rotatable Bonds
1
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
-4.184
Admet Ext Hepatotoxic
-4.37699
Admet Unknown Alog P98
0
Molecular Surface Area
214.84
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
0.125
Admet Ext Ppb Applicability#Md
10.6585
Fda Maximum Daily Dose (Fdamdd)
0.102
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.7852
Admet Ext Ppb Applicability#Mdpvalue
0.661892
Molecular Fractional Polar Surface Area
0.122
Admet Ext Hepatotoxic Applicability#Md
9.54186
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000004
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.216116
Quantitative Estimate Of Drug Likeness（Qed）
0.340