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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2895
- Core Entity Id
- 6408
- Source Entity Count
- 1
- Preferred Name
- 2-tetradecenoic acid
- Name En
- Pubchem Id
- 5282738
- Smiles Canonical
- CCCCCCCCCCC/C=C/C(=O)O
- Molecular Formula
- C14H26O2
- Molecular Weight
- 226.3600
- Inchikey
- IBYFOBGPNPINBU-OUKQBFOZSA-N
- Inchi
- InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)/b13-12+
- Isomeric Smiles
- CCCCCCCCCCC/C=C/C(=O)O
- Cas Id
- 39525-69-4
- Ob Score
- 37.1300
- Mol Logp
- 4.5481
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.4140
- Polar Surface Area
- 37.2900
- Molecular Volume
- 216.4300
- Alogp
- 5.4570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Tetradecenoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-tetradecenoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-tetradecenoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-tetradecenoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-tetradecenoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
白扁豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dolichos lablab
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-tetradec-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-tetradec-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-tetradec-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-tetradec-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
26444-03-1
Role
alias
Source
HERB_v2
Preferred
No
Name
26444-03-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
39525-69-4
Role
alias
Source
HERB_v2
Preferred
No
Name
39525-69-4
Role
alias
Source
TCMBank
Preferred
No
Name
39525-69-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
C14:1n-12
Role
alias
Source
HERB_v2
Preferred
No
Name
C14:1n-12
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:37271
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 254-492-9
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01030047
Role
alias
Source
TCMBank
Preferred
No
Name
Tetradec-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetradec-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Tetradec-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetradecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetradecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
acido 2-tetradecanoico
Role
alias
Source
HERB_v2
Preferred
No
Name
acido 2-tetradecanoico
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-2-tetradecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-tetradecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Tetra-dec-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Tetra-dec-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-tetradec-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白扁豆Dolichos lablab(2E)-tetradec-2-enoic acid(E)-tetradec-2-enoic acid26444-03-139525-69-4C14:1n-12CHEBI:37271EINECS 254-492-9LMFA01030047Tetradec-2-enoic acidTetradecenoic acidacido 2-tetradecanoicotrans-2-tetradecenoic acidtrans-Tetra-dec-2-enoic acidtrans-tetradec-2-enoic acid13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
39525-69-4
Herb
HBIN006835
Npass
NPC201080
Tcmsp
MOL005934
Sym Map
SMIT07622
Pub Chem
5282738
Tcmbank
TCMBANKIN045079
Etcm Ingredient
2-tetradecenoic acid
Itcmdb Generated
ITX-INGREDIENT-3789F7A68276
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.5
Jx
2.97178
Jy
3.02482
Bic
0.61162
Cic
1.5
Phi
11.9498
Sic
0.625
Log D
4.008
Sc 0
16
Sc 1
15
Sc 2
15
Type
Other ingredients
Alog P
5.457
Chi 0
12.0626
Chi 1
7.77005
Chi 2
5.71805
In Ch I
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)/b13-12+
Mol Wt
226.36
Pmi X
12.9716
Cas Id
39525-69-4
Energy
0.32
Sc 3 C
1
Sc 3 P
13
Smiles
C(O[H])(=O)\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
60
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
3.38502
Chi V 0
10.5812
Chi V 1
6.66509
Chi V 2
4.3577
C Count
14
Kappa 1
16
Kappa 2
13.0667
Kappa 3
15.0769
Mol Log P
4.548100000000003
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
69.05
Chi 3 Ch
0
Dipole X
-8.84829
Dipole Y
-5.43155
Dipole Z
-0.00024
Iac Mean
1.16578
In Ch Ikey
IBYFOBGPNPINBU-OUKQBFOZSA-N
Is Chiral
0
Ob Score
37.1337.1304318237.130432
Suppress
0
Tcm Name
白扁豆
Admet Bbb
0.93
Chi V 3 C
0.0527
Chi V 3 P
2.73477
Es Sum D O
10.172
Es Sum T N
0
E Adj Equ
127.465
E Adj Mag
147.207
Hba Count
1
Hbd Count
0
Iac Total
48.9629
Jurs Rasa
0.77968
Jurs Rncg
0.26322
Jurs Rncs
14.1016
Jurs Rpcg
0.97795
Jurs Rpcs
9.92051
Jurs Rpsa
0.22031
Jurs Sasa
493.47
Jurs Tasa
384.751
Jurs Tpsa
108.719
Num Atoms
16
Num Bonds
15
Num Rings
0
Shadow Xy
75.2964
Shadow Xz
59.5733
Shadow Yz
13.5157
Shadow Nu
6.07961
V Adj Equ
133.433
V Adj Mag
147.207
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/白扁豆/Structure/3D/2-tetradecenoic acid.mol2
Chi V 3 Ch
0
Dipole Mag
10.3824
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
8.37
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.37
Kappa 2 Am
12.4396
Kappa 3 Am
14.4508
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
2.994
Es Sum Dss C
-0.838
Es Sum S Ch3
2.24
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-419.563
Jurs Dpsa 3
52.2222
Jurs Fnsa 1
0.92511
Jurs Fnsa 2
-1.15401
Jurs Fnsa 3
-0.09968
Jurs Fpsa 1
0.07488
Jurs Fpsa 2
0.02162
Jurs Fpsa 3
0.00615
Jurs Pnsa 1
456.516
Jurs Pnsa 2
-569.467
Jurs Pnsa 3
-49.1874
Jurs Ppsa 1
36.9535
Jurs Ppsa 3
3.03484
Jurs Wnsa 1
225.277
Jurs Wnsa 2
-281.015
Jurs Wnsa 3
-24.2725
Jurs Wpsa 1
18.2354
Jurs Wpsa 3
1.4976
Num Pi Bonds
0
Tcm Name En
Dolichos lablab
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
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
12.725
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
5.457
Admet Ext Ppb
1.33215
Drug Likeness
0.414
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
26
Num Ring Bonds
0
Organic Count
16
Rad Of Gyration
4.50732
Shadow Xyfrac
0.67877
Shadow Xzfrac
0.84722
Shadow Yzfrac
0.74074
Strain Energy
1.6
Es Count Ss Ch2
10
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
226.193
Molecular Sasa
494.435
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.6759
Shadow Ylength
5.36516
Shadow Zlength
3.40086
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCCC/C=C/C(=O)O
Molecular Savol
423.12
Molecule Weight
226.4
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.104719
Admet Solubility
-4.115
Canonical Smiles
CCCCCCCCCCCC=CC(=O)O
Herb Alias Names
Tetradec-2-enoic acidTetradecenoic acid(E)-tetradec-2-enoic acid26444-03-139525-69-4trans-2-tetradecenoic acidtrans-Tetra-dec-2-enoic acidC14:1n-12acido 2-tetradecanoico
Minimized Energy
-1.28
Molecular Weight
226.190
Molecular Volume
216.43
Molecular Weight
226.355
Num Macro Chains
0
Molecular Formula
C14H26O2
Molecular Formula
C14H26O2
Molecular Formula
C14H26O2
Num Rotatable Bonds
11
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
11
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.714
Admet Ext Hepatotoxic
-13.8587
Admet Unknown Alog P98
0
Molecular Surface Area
280.72
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
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
0.159
Admet Ext Ppb Applicability#Md
10.7467
Fda Maximum Daily Dose (Fdamdd)
0.019
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.0722
Admet Ext Ppb Applicability#Mdpvalue
0.618079
Molecular Fractional Polar Surface Area
0.132
Admet Ext Hepatotoxic Applicability#Md
9.89833
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002521
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.11148
Quantitative Estimate Of Drug Likeness（Qed）
0.414