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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6318
- Core Entity Id
- 10203
- Source Entity Count
- 1
- Preferred Name
- 4-phenylphenyltridecane
- Name En
- Pubchem Id
- 163026948
- Smiles Canonical
- CCCCCCCCC[C@@H](CCC)c1ccccc1
- Molecular Formula
- C19H32
- Molecular Weight
- 260.4570
- Inchikey
- RZGVZPAWCGDMCK-GOSISDBHSA-N
- Inchi
- InChI=1S/C19H32/c1-3-5-6-7-8-9-11-15-18(14-4-2)19-16-12-10-13-17-19/h10,12-13,16-18H,3-9,11,14-15H2,1-2H3/t18-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 7.5860
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 11
- Drug Likeness
- Polar Surface Area
- 0.0000
- Molecular Volume
- 261.0200
- Alogp
- 7.5860
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Phenylphenyltridecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-Phenylphenyltridecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-phenylphenyltridecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-phenylphenyltridecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
西洋参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI YANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
American Ginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
西洋参XI YANG SHENAmerican Ginseng
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010819
Tcmid
31793
Tcmbank
TCMBANKIN046682
Etcm Ingredient
4-Phenylphenyltridecane
Itcmdb Generated
ITX-INGREDIENT-43B457890618
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.76031
Jx
2.19645
Jy
2.19645
Bic
0.61898
Cic
1.48761
Phi
9.49154
Sic
0.6498
Log D
7.586
Sc 0
19
Sc 1
19
Sc 2
21
Alog P
7.586
Chi 0
13.7613
Chi 1
9.38054
Chi 2
6.85683
Pmi X
96.683
Energy
16.67
Sc 3 C
2
Sc 3 P
24
Smiles
C([H])([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
80
Chi 3 C
0.33333
Chi 3 P
5.15443
Chi V 0
13.0352
Chi V 1
8.43006
Chi V 2
5.80627
Kappa 1
17.0526
Kappa 2
11.7959
Kappa 3
8
Sc 3 Ch
0
Alog P Mr
86.258
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
-1e-05
Dipole Z
-1e-05
Iac Mean
0.9526
Is Chiral
0
Tcm Name
西洋参
Chi V 3 C
0.24056
Chi V 3 P
4.06425
Es Sum D O
0
Es Sum T N
0
E Adj Equ
187.272
E Adj Mag
226.477
Hba Count
0
Hbd Count
0
Iac Total
48.5831
Jurs Rasa
1
Jurs Rncg
0.06411
Jurs Rncs
4.36703
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
533.531
Jurs Tasa
533.531
Jurs Tpsa
0
Num Atoms
19
Num Bonds
19
Num Rings
1
Shadow Xy
86.8353
Shadow Xz
59.9165
Shadow Yz
31.2434
Shadow Nu
4.26843
Tcm Name2
XI YANG SHEN
V Adj Equ
175.251
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/6799.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
16.2749
Kappa 2 Am
11.0808
Kappa 3 Am
7.3984
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
11.106
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.551
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
4.593
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-533.531
Jurs Dpsa 3
30.7711
Jurs Fnsa 1
1
Jurs Fnsa 2
-1.01923
Jurs Fnsa 3
-0.05768
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
533.531
Jurs Pnsa 2
-543.787
Jurs Pnsa 3
-30.7712
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
284.656
Jurs Wnsa 2
-290.128
Jurs Wnsa 3
-16.4174
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
American Ginseng
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
13.956
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.793
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
7.586
Admet Ext Ppb
4.39982
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
32
Num Ring Bonds
6
Organic Count
19
Rad Of Gyration
3.84748
Shadow Xyfrac
0.47118
Shadow Xzfrac
0.75219
Shadow Yzfrac
0.72363
Strain Energy
14.24
Es Count Ss Ch2
10
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
260.25
Molecular Sasa
554.812
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.4392
Shadow Ylength
9.99461
Shadow Zlength
4.31988
Admet Bbb Level
4
Molecular Savol
471.98
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.853954
Admet Solubility
-6.842
Minimized Energy
2.43
Molecular Weight
260.250
Molecular Volume
261.02
Molecular Weight
260.457
Num Macro Chains
0
Molecular Formula
C19H32
Molecular Formula
C19H32
Molecular Formula
C19H32
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
11
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.979
Admet Ext Hepatotoxic
-7.52011
Admet Unknown Alog P98
0
Molecular Surface Area
323.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
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
9.09579
Fda Maximum Daily Dose (Fdamdd)
0.428
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.1479
Admet Ext Ppb Applicability#Mdpvalue
0.995089
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
6.6754
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.093856
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999025
Quantitative Estimate Of Drug Likeness（Qed）
0.388