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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5161
- Core Entity Id
- 8924
- Source Entity Count
- 1
- Preferred Name
- 3-phenglundecane
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C17H28
- Molecular Weight
- 232.4040
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.6730
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 0.0000
- Molecular Volume
- 235.6400
- Alogp
- 6.6730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Phenglundecane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Phenglundecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-Phenglundecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-phenglundecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-phenglundecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-phenglundecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009453
Tcmid
31780
Sym Map
SMIT19420
Tcmbank
TCMBANKIN050190
Etcm Ingredient
3-Phenglundecane
Itcmdb Generated
ITX-INGREDIENT-7AB99BC94941
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.88954
Jx
2.19598
Jy
2.19598
Bic
0.66857
Cic
1.19791
Phi
7.78836
Sic
0.70692
Log D
6.673
Sc 0
17
Sc 1
17
Sc 2
19
Type
Other ingredients
Alog P
6.673
Chi 0
12.3471
Chi 1
8.38054
Chi 2
6.12285
Pmi X
54.363
Energy
17.48
Sc 3 C
2
Sc 3 P
22
Zagreb
72
Chi 3 C
0.33333
Chi 3 P
4.76934
Chi V 0
11.621
Chi V 1
7.43006
Chi V 2
5.07229
Kappa 1
15.0588
Kappa 2
9.97229
Kappa 3
6.47933
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
77.056
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
-1e-05
Dipole Z
-1e-05
Iac Mean
0.95645
Is Chiral
0
Suppress
0
Admet Bbb
1.909
Chi V 3 C
0.24056
Chi V 3 P
3.66991
Es Sum D O
0
Es Sum T N
0
E Adj Equ
162.275
E Adj Mag
199.421
Hba Count
0
Hbd Count
0
Iac Total
43.0406
Jurs Rasa
1
Jurs Rncg
0.07162
Jurs Rncs
4.89563
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
482.811
Jurs Tasa
482.811
Jurs Tpsa
0
Num Atoms
17
Num Bonds
17
Num Rings
1
Shadow Xy
77.5609
Shadow Xz
54.116
Shadow Yz
25.9783
Shadow Nu
4.1734
V Adj Equ
151.02
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/6769.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.2817
Kappa 2 Am
9.27079
Kappa 3 Am
5.90726
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
11.009
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.531
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
4.594
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-482.811
Jurs Dpsa 3
27.8759
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.9127
Jurs Fnsa 3
-0.05774
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
482.811
Jurs Pnsa 2
-440.659
Jurs Pnsa 3
-27.8759
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
233.106
Jurs Wnsa 2
-212.755
Jurs Wnsa 3
-13.4588
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Admet Psa 2 D
0
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
11.084
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.779
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
6.673
Admet Ext Ppb
3.49102
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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 Fragments
1
Num Hydrogens
28
Num Ring Bonds
6
Organic Count
17
Rad Of Gyration
3.52852
Shadow Xyfrac
0.52445
Shadow Xzfrac
0.76245
Shadow Yzfrac
0.73311
Strain Energy
14.21
Es Count Ss Ch2
8
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
232.219
Molecular Sasa
505.253
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.2108
Shadow Ylength
8.59269
Shadow Zlength
4.12392
Admet Bbb Level
0
Molecular Savol
430.956
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
1.09153
Admet Solubility
-6.177
Minimized Energy
3.27
Molecular Weight
232.220
Molecular Volume
235.64
Molecular Weight
232.404
Num Macro Chains
0
Molecular Formula
C17H28
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
9
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.877
Admet Ext Hepatotoxic
-6.7672
Admet Unknown Alog P98
0
Molecular Surface Area
289.02
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.57132
Fda Maximum Daily Dose (Fdamdd)
0.624
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.27393
Admet Ext Ppb Applicability#Mdpvalue
0.999597
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
6.28388
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.295573
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.99989
Quantitative Estimate Of Drug Likeness（Qed）
0.463