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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16488
- Core Entity Id
- 21496
- Source Entity Count
- 1
- Preferred Name
- Dehydromatricaria ester
- Name En
- Pubchem Id
- 5281146
- Smiles Canonical
- CC#CC#CC#CC=CC(=O)OC
- Molecular Formula
- C11H8O2
- Molecular Weight
- 172.1830
- Inchikey
- LBAVIXQTLKRIGP-MDZDMXLPSA-N
- Inchi
- InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+
- Isomeric Smiles
- CC#CC#CC#C/C=C/C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 0.7457
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3310
- Polar Surface Area
- 26.3000
- Molecular Volume
- 153.3200
- Alogp
- 2.8920
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dehydromatricaria Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehydromatricaria ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydromatricaria ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dehydromatricaria ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dehydromatricaria ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-2-Decene-4,6,8-triynoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-Dehydromatricaria ester
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Dehydromatricaria ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-2-Decene-4,6,8-triynoic acid methylester
Role
alias
Source
TCMBank
Preferred
No
Name
2-Decene-4,6,8-triynoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
2-Decene-4,6,8-triynoic acid, methyl ester, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2Z-Dehydromatricaria ester
Role
alias
Source
TCMBank
Preferred
No
Name
2Z-Dehydromatricaria ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
2Z-Dehydromatricaria ester
Role
alias
Source
HERB_v2
Preferred
No
Name
692-94-4
Role
alias
Source
TCMBank
Preferred
No
Name
692-94-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
692-94-4
Role
alias
Source
HERB_v2
Preferred
No
Name
7329-73-9
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQY3T
Role
alias
Source
TCMBank
Preferred
No
Name
C08446
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4366
Role
alias
Source
TCMBank
Preferred
No
Name
Dec-4,6,8-triyn-2-enoic acid, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Dehydromatricaria ester
Role
alias
Source
TCMBank
Preferred
No
Name
Dehydromatricaria methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydromatricaria methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydromatricaria methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
LBAVIXQTLKRIGP-MDZDMXLPSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA07010935
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl (Z)-2-decene-4,6,8-triynoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (Z)-2-decene-4,6,8-triynoate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl (Z)-2-decene-4,6,8-triynoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl ester(Z)-2-Decene-4,6,8-triynoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
cis-Dehydromaticaria ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Dehydromaticaria ester
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Dehydromaticaria ester
Role
alias
Source
TCMBank
Preferred
No
Name
cis-Dehydromatricaria methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
cis-Dehydromatricaria methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Dehydromatricaria methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2E)-dec-2-en-4,6,8-triynoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2E)-dec-2-en-4,6,8-triynoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (2E)-dec-2-en-4,6,8-triynoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (E)-dec-2-en-4,6,8-triynoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (E)-dec-2-en-4,6,8-triynoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (E)-dec-2-en-4,6,8-triynoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Dehydromatricaria ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
trans-dehydromatricaria ester
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-2-Decene-4,6,8-triynoic acid methyl ester(E)-Dehydromatricaria ester(Z)-2-Decene-4,6,8-triynoic acid methylester2-Decene-4,6,8-triynoic acid methyl ester2-Decene-4,6,8-triynoic acid, methyl ester, (E)-2Z-Dehydromatricaria ester692-94-47329-73-9AC1NQY3TC08446CHEBI:4366Dec-4,6,8-triyn-2-enoic acid, methyl esterDehydromatricaria methyl esterLBAVIXQTLKRIGP-MDZDMXLPSA-NLMFA07010935Methyl (Z)-2-decene-4,6,8-triynoateMethyl ester(Z)-2-Decene-4,6,8-triynoic acidcis-Dehydromaticaria estercis-Dehydromatricaria methyl estermethyl (2E)-dec-2-en-4,6,8-triynoatemethyl (E)-dec-2-en-4,6,8-triynoatetrans-Dehydromatricaria ester
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023057HBIN046750
Npass
NPC212911
Tcmid
49454946
Sym Map
SMIT14955
Tcm Id
24607
Pub Chem
5281146
Tcmbank
TCMBANKIN010058TCMBANKIN051783TCMBANKIN058663
Etcm Ingredient
Dehydromatricaria estertrans-Dehydromatricaria ester
Itcmdb Generated
ITX-INGREDIENT-76DC074FF4F3ITX-INGREDIENT-266D015F887AITX-INGREDIENT-A9F4B4793C17
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9312
Jx
3.89735
Jy
4.03293
Bic
0.67821
Cic
0.76923
Phi
6.92707
Sic
0.79212
Log D
2.892
Sc 0
13
Sc 1
12
Sc 2
12
Type
Other ingredients
Alog P
2.892
Chi 0
9.94131
Chi 1
6.30806
Chi 2
4.42341
In Ch I
InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+
Mol Wt
172.183
Pmi X
13.0645
Energy
41.22
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
7.47119
Chi V 1
3.47718
Chi V 2
1.75083
Kappa 1
13
Kappa 2
10.0833
Kappa 3
9.91735
Mol Log P
0.7457
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
53.499
Chi 3 Ch
0
Dipole X
2.50538
Dipole Y
3.07686
Dipole Z
0.00025
Iac Mean
1.34213
In Ch Ikey
LBAVIXQTLKRIGP-MDZDMXLPSA-N
Is Chiral
0
Suppress
0
Tcm Name
大叶白头翁; 山萩
Admet Bbb
0.325
Chi V 3 C
0.04811
Chi V 3 P
0.8886
Es Sum D O
10.511
Es Sum T N
0
E Adj Equ
93.6032
E Adj Mag
110.039
Hba Count
2
Hbd Count
0
Iac Total
28.1849
Jurs Rasa
0.83479
Jurs Rncg
0.41425
Jurs Rncs
9.58726
Jurs Rpcg
0.81575
Jurs Rpcs
8.86612
Jurs Rpsa
0.1652
Jurs Sasa
445.848
Jurs Tasa
372.192
Jurs Tpsa
73.6563
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
61.7327
Shadow Xz
53.6857
Shadow Yz
13.4412
Shadow Nu
5.50063
Tcm Name2
DA YE BAI TOU WENG
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/2073.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.96787
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
4.343
Es Sum T Ch
0
Es Sum Ts C
15.152
Kappa 1 Am
11.05
Kappa 2 Am
8.1495
Kappa 3 Am
7.95171
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
2.597
Es Sum Dss C
-0.435
Es Sum S Ch3
2.996
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-231.373
Jurs Dpsa 3
29.5559
Jurs Fnsa 1
0.75947
Jurs Fnsa 2
-0.57922
Jurs Fnsa 3
-0.05117
Jurs Fpsa 1
0.24052
Jurs Fpsa 2
0.08423
Jurs Fpsa 3
0.01512
Jurs Pnsa 1
338.611
Jurs Pnsa 2
-258.242
Jurs Pnsa 3
-22.8109
Jurs Ppsa 1
107.238
Jurs Ppsa 3
6.74494
Jurs Wnsa 1
150.969
Jurs Wnsa 2
-115.137
Jurs Wnsa 3
-10.1702
Jurs Wpsa 1
47.8117
Jurs Wpsa 3
3.00722
Num Pi Bonds
0
Tcm Name En
Common Pearleverlasting
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
6
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
2.892
Admet Ext Ppb
0.930138
Drug Likeness
0.331
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
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
8
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
4.02494
Shadow Xyfrac
0.61505
Shadow Xzfrac
0.84397
Shadow Yzfrac
0.73662
Strain Energy
2.67
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
172.052
Molecular Sasa
390.721
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.7056
Shadow Ylength
5.36576
Shadow Zlength
3.40062
Admet Bbb Level
1
Isomeric Smiles
CC#CC#CC#C/C=C/C(=O)OC
Molecular Savol
344.543
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.710585
Admet Solubility
-2.865
Canonical Smiles
CC#CC#CC#CC=CC(=O)OC
Herb Alias Names
692-94-4cis-Dehydromaticaria estermethyl (E)-dec-2-en-4,6,8-triynoateMethyl (Z)-2-decene-4,6,8-triynoatemethyl (2E)-dec-2-en-4,6,8-triynoateDehydromatricaria methyl estercis-Dehydromatricaria methyl ester2Z-Dehydromatricaria ester(E)-Dehydromatricaria ester
Minimized Energy
38.55
Molecular Weight
172.050
Molecular Volume
153.32
Molecular Weight
172.18 g/mol
Molecule Formula
C11H8O2
Num Macro Chains
0
Molecular Formula
C11H8O2
Molecular Formula
C11H8O2
Molecular Formula
C11H8O2
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
-4.405
Admet Ext Hepatotoxic
-3.6987
Admet Unknown Alog P98
0
Molecular Surface Area
211.21
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
0.126
Admet Ext Ppb Applicability#Md
9.87303
Fda Maximum Daily Dose (Fdamdd)
0.614
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6563
Admet Ext Ppb Applicability#Mdpvalue
0.93104
Molecular Fractional Polar Surface Area
0.124
Admet Ext Hepatotoxic Applicability#Md
9.30546
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000062
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.311111
Quantitative Estimate Of Drug Likeness（Qed）
0.331