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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2904
- Core Entity Id
- 6417
- Source Entity Count
- 1
- Preferred Name
- 2-undecenoic acid
- Name En
- Pubchem Id
- 5282728
- Smiles Canonical
- CCCCCCCCC=CC(=O)O
- Molecular Formula
- C11H20O2
- Molecular Weight
- 184.2790
- Inchikey
- IGBBVTAVILYDIO-MDZDMXLPSA-N
- Inchi
- InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9+
- Isomeric Smiles
- CCCCCCCC/C=C/C(=O)O
- Cas Id
- 4189-02-0
- Ob Score
- 41.6150
- Mol Logp
- 3.3778
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4640
- Polar Surface Area
- 37.2900
- Molecular Volume
- 173.9000
- Alogp
- 4.0880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Undecenoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Undecenoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-undecenoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-undecenoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-undecenoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-undecenoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2E)-2-Undecenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-undec-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-Undecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-Undecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-undec-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-undec-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-undec-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
15790-94-0
Role
alias
Source
HERB_v2
Preferred
No
Name
15790-94-0
Role
alias
Source
TCMBank
Preferred
No
Name
15790-94-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Undecenoic acid, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Undecenoic acid, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hendecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hendecenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-hendecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-undecenoicacid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-undecenoicacid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4189-02-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4189-02-0
Role
alias
Source
TCMBank
Preferred
No
Name
4189-02-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:39449
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:39450
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01030034
Role
alias
Source
TCMBank
Preferred
No
Name
trans-2-Undecenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
trans-2-undecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-undecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-undec-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-undec-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
trans-undec-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
undec-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-2-Undecenoic acid(2E)-undec-2-enoic acid(E)-2-Undecenoic acid(E)-undec-2-enoic acid15790-94-02-Undecenoic acid, (2E)-2-hendecenoic acid2-undecenoicacid4189-02-0CHEBI:39449CHEBI:39450LMFA01030034trans-2-Undecenoic acidtrans-undec-2-enoic acidundec-2-enoic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
4189-02-0
Herb
HBIN006849
Npass
NPC118654
Tcmsp
MOL010927
Sym Map
SMIT11891
Pub Chem
5282728
Tcmbank
TCMBANKIN047655
Etcm Ingredient
2-undecenoic acid
Itcmdb Generated
ITX-INGREDIENT-2BF021A916B3
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.80739
Jx
2.98177
Jy
3.05123
Bic
0.73735
Cic
0.89304
Phi
8.9996
Sic
0.75866
Log D
2.64
Sc 0
13
Sc 1
12
Sc 2
12
Type
Other ingredients
Alog P
4.088
Chi 0
9.94131
Chi 1
6.27005
Chi 2
4.65739
In Ch I
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9+
Mol Wt
184.279
Pmi X
11.6504
Cas Id
4189-02-0
Energy
0.63
Sc 3 C
1
Sc 3 P
10
Smiles
CCCCCCCCC=CC(=O)O
Zagreb
48
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
2.63502
Chi V 0
8.4599
Chi V 1
5.16509
Chi V 2
3.29704
C Count
11
Kappa 1
13
Kappa 2
10.0833
Kappa 3
12
Mol Log P
3.377800000000001
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
55.247
Chi 3 Ch
0
Dipole X
-5.69549
Dipole Y
-3.43392
Dipole Z
-0.00037
Iac Mean
1.21129
In Ch Ikey
IGBBVTAVILYDIO-MDZDMXLPSA-N
Is Chiral
0
Ob Score
41.61541.6150096841.61501
Suppress
0
Admet Bbb
0.507
Chi V 3 C
0.0527
Chi V 3 P
1.98477
Es Sum D O
10.086
Es Sum T N
0
E Adj Equ
93.6032
E Adj Mag
110.039
Hba Count
1
Hbd Count
0
Iac Total
39.9727
Jurs Rasa
0.73846
Jurs Rncg
0.30192
Jurs Rncs
16.1751
Jurs Rpcg
0.97795
Jurs Rpcs
9.92051
Jurs Rpsa
0.26153
Jurs Sasa
414.062
Jurs Tasa
305.772
Jurs Tpsa
108.29
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
60.9684
Shadow Xz
48.1234
Shadow Yz
13.5354
Shadow Nu
4.96591
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/白扁豆/Structure/3D/2-undecenoic acid.mol2
Chi V 3 Ch
0
Dipole Mag
6.65058
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
8.299
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.37
Kappa 2 Am
9.45795
Kappa 3 Am
11.37
Num Hdonors
1
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
2.966
Es Sum Dss C
-0.842
Es Sum S Ch3
2.203
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-340.155
Jurs Dpsa 3
47.9065
Jurs Fnsa 1
0.91075
Jurs Fnsa 2
-0.99046
Jurs Fnsa 3
-0.10837
Jurs Fpsa 1
0.08924
Jurs Fpsa 2
0.02576
Jurs Fpsa 3
0.00732
Jurs Pnsa 1
377.109
Jurs Pnsa 2
-410.11
Jurs Pnsa 3
-44.8716
Jurs Ppsa 1
36.9535
Jurs Ppsa 3
3.03484
Jurs Wnsa 1
156.146
Jurs Wnsa 2
-169.811
Jurs Wnsa 3
-18.5797
Jurs Wpsa 1
15.301
Jurs Wpsa 3
1.25661
Num Pi Bonds
0
Admet Psa 2 D
38.116
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
8.452
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
1
Admet Alog P98
4.088
Admet Ext Ppb
-0.369678
Drug Likeness
0.464
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
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
1
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
3.43187
Shadow Xyfrac
0.67189
Shadow Xzfrac
0.8379
Shadow Yzfrac
0.74074
Strain Energy
1.58
Es Count Ss Ch2
7
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
184.146
Molecular Sasa
420.096
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.8881
Shadow Ylength
5.37308
Shadow Zlength
3.40079
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCC/C=C/C(=O)O
Molecular Savol
361.585
Molecule Weight
184.31
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.22662
Admet Solubility
-3.094
Canonical Smiles
CCCCCCCCC=CC(=O)O
Herb Alias Names
(E)-undec-2-enoic acid15790-94-04189-02-0trans-2-undecenoic acid2-hendecenoic acid2-Undecenoic acid, (2E)-(E)-2-Undecenoic acidtrans-undec-2-enoic acid2-undecenoicacid
Minimized Energy
-0.95
Molecular Weight
184.150
Molecular Volume
173.9
Molecular Weight
184.28
Num Macro Chains
0
Molecular Formula
C11H20O2
Molecular Formula
C11H20O2
Molecular Formula
C11H20O2
Num Rotatable Bonds
8
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
8
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.092
Admet Ext Hepatotoxic
-11.3656
Admet Unknown Alog P98
0
Molecular Surface Area
228.47
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
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.188
Admet Ext Ppb Applicability#Md
10.2431
Fda Maximum Daily Dose (Fdamdd)
0.019
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.0128
Admet Ext Ppb Applicability#Mdpvalue
0.835503
Molecular Fractional Polar Surface Area
0.163
Admet Ext Hepatotoxic Applicability#Md
9.9685
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.021613
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.096309
Quantitative Estimate Of Drug Likeness（Qed）
0.464