Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 53265
- Core Entity Id
- 96276
- Source Entity Count
- 1
- Preferred Name
- Vaccenic Acid
- Name En
- Pubchem Id
- 122325
- Smiles Canonical
- CCCCCC/C=C/CCCCCCCCCC(=O)O
- Molecular Formula
- C18H34O2
- Molecular Weight
- 282.4610
- Inchikey
- UWHZIFQPPBDJPM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)
- Isomeric Smiles
- Cas Id
- Ob Score
- 33.1284
- Mol Logp
- 6.8600
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 15
- Drug Likeness
- Polar Surface Area
- 37.2900
- Molecular Volume
- 274.0500
- Alogp
- 6.8600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vaccenic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vaccenic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
叙利亚马利筋
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XU LI YA MA LI JIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Milkweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
叙利亚马利筋XU LI YA MA LI JINMilkweed
Cross References
Trusted external identifiers retained for this final record.
Pub Chem
122325
Tcmbank
TCMBANKIN050700
Itcmdb Generated
ITX-INGREDIENT-51CBB4D0617F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.46096
Jx
3.02074
Jy
3.05978
Bic
0.56028
Cic
1.86096
Phi
15.9071
Sic
0.56941
Log D
5.412
Sc 0
20
Sc 1
19
Sc 2
19
Type
Other ingredients,Metabolic ingredients
Alog P
6.86
Chi 0
14.8911
Chi 1
9.77005
Chi 2
7.13226
Pmi X
13.4338
Energy
-0.07
Sc 3 C
1
Sc 3 P
17
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\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(=O)O[H]
Zagreb
76
Chi 3 C
0.40824
Chi 3 P
4.38502
Chi V 0
13.4096
Chi V 1
8.63822
Chi V 2
5.72802
Kappa 1
20
Kappa 2
17.0526
Kappa 3
19.0588
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
87.402
Chi 3 Ch
0
Dipole X
13.9886
Dipole Y
7.94402
Dipole Z
-0.00048
Iac Mean
1.12465
Is Chiral
0
Ob Score
33.12836481
Suppress
0
Tcm Name
叙利亚马利筋
Chi V 3 C
0.06454
Chi V 3 P
3.65244
Es Sum D O
10.326
Es Sum T N
0
E Adj Equ
175.251
E Adj Mag
199.421
Hba Count
1
Hbd Count
0
Iac Total
60.7315
Jurs Rasa
0.82117
Jurs Rncg
0.22368
Jurs Rncs
12.0794
Jurs Rpcg
0.88513
Jurs Rpcs
8.76511
Jurs Rpsa
0.17882
Jurs Sasa
599.422
Jurs Tasa
492.23
Jurs Tpsa
107.191
Num Atoms
20
Num Bonds
19
Num Rings
0
Shadow Xy
94.3831
Shadow Xz
74.9125
Shadow Yz
13.2495
Shadow Nu
7.57256
Tcm Name2
XU LI YA MA LI JIN
V Adj Equ
181.177
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/8782.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
16.0869
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
8.51
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.37
Kappa 2 Am
16.4244
Kappa 3 Am
18.4311
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
4.694
Es Sum Dss C
-0.661
Es Sum S Ch3
2.251
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-520.684
Jurs Dpsa 3
58.7669
Jurs Fnsa 1
0.93432
Jurs Fnsa 2
-1.38574
Jurs Fnsa 3
-0.09213
Jurs Fpsa 1
0.06567
Jurs Fpsa 2
0.01915
Jurs Fpsa 3
0.00591
Jurs Pnsa 1
560.053
Jurs Pnsa 2
-830.638
Jurs Pnsa 3
-55.2232
Jurs Ppsa 1
39.3688
Jurs Ppsa 3
3.54368
Jurs Wnsa 1
335.708
Jurs Wnsa 2
-497.902
Jurs Wnsa 3
-33.102
Jurs Wpsa 1
23.5985
Jurs Wpsa 3
2.12416
Num Pi Bonds
0
Tcm Name En
Milkweed
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
16.542
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
6.86
Admet Ext Ppb
3.5875
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 Fragments
1
Num Hydrogens
34
Num Ring Bonds
0
Organic Count
20
Rad Of Gyration
4.79448
Shadow Xyfrac
0.69681
Shadow Xzfrac
0.85529
Shadow Yzfrac
0.74074
Strain Energy
1.65
Es Count Ss Ch2
14
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
282.256
Molecular Sasa
593.555
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
25.7537
Shadow Ylength
5.25941
Shadow Zlength
3.40092
Admet Bbb Level
4
Molecular Savol
505.167
Molecule Weight
282.52
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.05655
Admet Solubility
-4.996
Minimized Energy
-1.72
Molecular Volume
274.05
Molecular Weight
282.461
Num Macro Chains
0
Molecular Formula
C18H34O2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
15
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.502
Admet Ext Hepatotoxic
-19.5645
Admet Unknown Alog P98
0
Molecular Surface Area
350.71
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
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
0.133
Admet Ext Ppb Applicability#Md
10.1226
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.791
Admet Ext Ppb Applicability#Mdpvalue
0.872909
Molecular Fractional Polar Surface Area
0.106
Admet Ext Hepatotoxic Applicability#Md
7.24294
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4.4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.988225