Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19600
- Core Entity Id
- 24968
- Source Entity Count
- 1
- Preferred Name
- Gaidic acid
- Name En
- Pubchem Id
- 5282743
- Smiles Canonical
- CCCCCCCCCCCCCC=CC(=O)O
- Molecular Formula
- C16H30O2
- Molecular Weight
- 254.4140
- Inchikey
- ZVRMGCSSSYZGSM-CCEZHUSRSA-N
- Inchi
- InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+
- Isomeric Smiles
- CCCCCCCCCCCCC/C=C/C(=O)O
- Cas Id
- 25447-95-4
- Ob Score
- 34.0180
- Mol Logp
- 5.3283
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3560
- Polar Surface Area
- 37.2900
- Molecular Volume
- 245.2400
- Alogp
- 6.3690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gaidic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gaidic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gaidic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gaidic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2E)-hexadec-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-hexadec-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-hexadec-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-hexadec-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hexadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hexadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-palmitoleic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-palmitoleic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
25447-95-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
25447-95-4
Role
alias
Source
HERB_v2
Preferred
No
Name
629-56-1
Role
alias
Source
HERB_v2
Preferred
No
Name
629-56-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
929-79-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
929-79-3
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Hexadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Hexadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-hexadec-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-hexadec-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
白扁豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dolichos lablab
Role
TCM_name_en
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.
(2E)-hexadec-2-enoic acid(E)-hexadec-2-enoic acid2-hexadecenoic acid2-palmitoleic acid25447-95-4629-56-1929-79-3trans-2-Hexadecenoic acidtrans-hexadec-2-enoic acid白扁豆Dolichos lablab13.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
25447-95-4
Herb
HBIN026982HBIN029287
Npass
NPC19951
Tcmid
33075
Tcmsp
MOL005932
Sym Map
SMIT07620
Tcm Id
3745
Pub Chem
5282743
Tcmbank
TCMBANKIN061038TCMBANKIN029249
Etcm Ingredient
2-hexadecenoic acid
Itcmdb Generated
ITX-INGREDIENT-5CDEF4B84A93ITX-INGREDIENT-7E6FFBFC083E
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.3244
Jx
2.97314
Jy
3.01889
Bic
0.54718
Cic
1.84551
Phi
13.926
Sic
0.55742
Log D
4.921
Sc 0
18
Sc 1
17
Sc 2
17
Type
Other ingredients
Alog P
6.369
Chi 0
13.4768
Chi 1
8.77005
Chi 2
6.42516
In Ch I
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+
Mol Wt
254.414
Pmi X
13.9203
Cas Id
25447-95-4
Energy
0.09
Sc 3 C
1
Sc 3 P
15
Smiles
CCCCCCCCCCCCCC=CC(=O)O
Zagreb
68
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
3.88502
Chi V 0
11.9954
Chi V 1
7.66509
Chi V 2
5.06481
C Count
16
Kappa 1
18
Kappa 2
15.0588
Kappa 3
17.0667
Mol Log P
5.328300000000005
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
78.252
Chi 3 Ch
0
Dipole X
-11.1299
Dipole Y
-6.81029
Dipole Z
-0.00053
Iac Mean
1.14315
In Ch Ikey
ZVRMGCSSSYZGSM-CCEZHUSRSA-N
Is Chiral
0
Ob Score
34.01834.0180958134.018096
Suppress
0
Tcm Name
白扁豆
Admet Bbb
1.212
Chi V 3 C
0.0527
Chi V 3 P
3.23477
Es Sum D O
10.213
Es Sum T N
0
E Adj Equ
151.02
E Adj Mag
172.974
Hba Count
1
Hbd Count
0
Iac Total
54.8715
Jurs Rasa
0.8019
Jurs Rncg
0.24249
Jurs Rncs
12.9394
Jurs Rpcg
0.97795
Jurs Rpcs
9.92051
Jurs Rpsa
0.19809
Jurs Sasa
546.66
Jurs Tasa
438.37
Jurs Tpsa
108.29
Num Atoms
18
Num Bonds
17
Num Rings
0
Shadow Xy
84.5242
Shadow Xz
67.2421
Shadow Yz
13.5264
Shadow Nu
6.82644
V Adj Equ
156.964
V Adj Mag
172.974
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/白扁豆/Structure/3D/2-hexadecenoic acid.mol2
Chi V 3 Ch
0
Dipole Mag
13.0481
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
8.403
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.37
Kappa 2 Am
14.4311
Kappa 3 Am
16.4396
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
3.006
Es Sum Dss C
-0.836
Es Sum S Ch3
2.255
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-472.753
Jurs Dpsa 3
54.9597
Jurs Fnsa 1
0.9324
Jurs Fnsa 2
-1.2625
Jurs Fnsa 3
-0.09499
Jurs Fpsa 1
0.06759
Jurs Fpsa 2
0.01951
Jurs Fpsa 3
0.00555
Jurs Pnsa 1
509.707
Jurs Pnsa 2
-690.154
Jurs Pnsa 3
-51.9248
Jurs Ppsa 1
36.9535
Jurs Ppsa 3
3.03484
Jurs Wnsa 1
278.636
Jurs Wnsa 2
-377.28
Jurs Wnsa 3
-28.3852
Jurs Wpsa 1
20.201
Jurs Wpsa 3
1.65902
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
15.622
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
6.369
Admet Ext Ppb
1.75704
Drug Likeness
0.356
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
30
Num Ring Bonds
0
Organic Count
18
Rad Of Gyration
5.23763
Shadow Xyfrac
0.67806
Shadow Xzfrac
0.85185
Shadow Yzfrac
0.74074
Strain Energy
1.58
Es Count Ss Ch2
12
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
254.225
Molecular Sasa
543.995
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.2132
Shadow Ylength
5.37
Shadow Zlength
3.40048
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCCCCC/C=C/C(=O)O
Molecular Savol
464.144
Molecule Weight
254.46
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.122549
Admet Solubility
-4.759
Canonical Smiles
CCCCCCCCCCCCCC=CC(=O)O
Herb Alias Names
2-hexadecenoic acid629-56-1(E)-hexadec-2-enoic acidtrans-hexadec-2-enoic acid929-79-3trans-2-Hexadecenoic acid2-palmitoleic acid25447-95-4(2E)-hexadec-2-enoic acid
Minimized Energy
-1.49
Molecular Weight
254.220
Molecular Volume
245.24
Molecular Weight
254.41 g/mol
Num Macro Chains
0
Molecular Formula
C16H30O2
Molecular Formula
C16H30O2
Molecular Formula
C16H30O2
Num Rotatable Bonds
13
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
13
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.808
Admet Ext Hepatotoxic
-16.0295
Admet Unknown Alog P98
0
Molecular Surface Area
315.56
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
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
0.145
Admet Ext Ppb Applicability#Md
11.2444
Fda Maximum Daily Dose (Fdamdd)
0.019
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.9723
Admet Ext Ppb Applicability#Mdpvalue
0.362666
Molecular Fractional Polar Surface Area
0.118
Admet Ext Hepatotoxic Applicability#Md
9.94623
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000325
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.100942
Quantitative Estimate Of Drug Likeness（Qed）
0.356