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Herb: 12Ingredient: 1Target: 2Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29350
- Core Entity Id
- 35807
- Source Entity Count
- 1
- Preferred Name
- Mys
- Name En
- Pubchem Id
- 12391
- Smiles Canonical
- CCCCCCCCCCCCCCC
- Molecular Formula
- C15H32
- Molecular Weight
- 212.4210
- Inchikey
- YCOZIPAWZNQLMR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCC
- Cas Id
- 629-62-9
- Ob Score
- 13.9810
- Mol Logp
- 6.0975
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.3430
- Polar Surface Area
- 0.0000
- Molecular Volume
- 223.6300
- Alogp
- 7.2140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
MYS
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
MYS
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mys
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mys
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mys
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pentadecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pentadecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pentadecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
629-62-9
Role
alias
Source
HERB_v2
Preferred
No
Name
629-62-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 211-098-1
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 211-098-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 5729
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 5729
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00008990
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00008990
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-PENTADECANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-PENTADECANE
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 172781
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 172781
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentadecane, n-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentadecane, n-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentadekan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentadekan
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-16H6K2S8M2
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-16H6K2S8M2
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Pentadecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
n-Pentadecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
辽细辛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAO XI XIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manchurian Wildginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Pentadecane629-62-9EINECS 211-098-1HSDB 5729MFCD00008990N-PENTADECANENSC 172781Pentadecane, n-PentadekanUNII-16H6K2S8M2辽细辛LIAO XI XINManchurian Wildginger
Cross References
Trusted external identifiers retained for this final record.
Cas
629-62-9
Herb
HBIN036197HBIN037485HBIN039132HBIN039134
Npass
NPC194458NPC89422
Tcmid
168172409532588
Tcmsp
MOL000864
Sym Map
SMIT01560SMIT03374SMIT18523
Tcm Id
19752206
Pub Chem
12391
Tcmbank
TCMBANKIN061043TCMBANKIN052024
Etcm Ingredient
MYS
Itcmdb Generated
ITX-INGREDIENT-858F4716B550ITX-INGREDIENT-E8242253F9EAITX-INGREDIENT-B85174D0BED3
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.1033
Jx
2.80792
Jy
2.80792
Bic
0.28978
Cic
2.80358
Phi
14
Sic
0.2824
Log D
7.214
Sc 0
15
Sc 1
14
Sc 2
13
Type
Other ingredients
Alog P
7.214
Chi 0
11.1924
Chi 1
7.41421
Chi 2
4.88908
In Ch I
InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3
Mol Wt
212.4209999999999
Pmi X
6.24984
Cas Id
629-62-9
Energy
-1.28
Sc 3 C
0
Sc 3 P
12
Smiles
CCCCCCCCCCCCCCC
Zagreb
54
Chi 3 C
0
Chi 3 P
3.2071
Chi V 0
11.1924
Chi V 1
7.41421
Chi V 2
4.88908
Kappa 1
15
Kappa 2
14
Kappa 3
14
Mol Log P
6.097500000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
70.817
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
0.90345
In Ch Ikey
YCOZIPAWZNQLMR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
13.98113.981056813.981057
Suppress
0
Tcm Name
辽细辛
Chi V 3 C
0
Chi V 3 P
3.2071
Es Sum D O
0
Es Sum T N
0
E Adj Equ
110.675
E Adj Mag
122.211
Hba Count
0
Hbd Count
0
Iac Total
42.4623
Jurs Rasa
1
Jurs Rncg
0.07887
Jurs Rncs
5.39107
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
489.815
Jurs Tasa
489.815
Jurs Tpsa
0
Num Atoms
15
Num Bonds
14
Num Rings
0
Shadow Xy
74.0106
Shadow Xz
60.7879
Shadow Yz
11.1729
Shadow Nu
6.1695
Tcm Name2
LIAO XI XIN
V Adj Equ
121.951
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/6693.mol2
Reference
2, 658, 660
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
15
Kappa 2 Am
14
Kappa 3 Am
14
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
0
Es Sum Dss C
0
Es Sum S Ch3
4.575
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-489.815
Jurs Dpsa 3
27.9207
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.82831
Jurs Fnsa 3
-0.05701
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
489.815
Jurs Pnsa 2
-405.717
Jurs Pnsa 3
-27.9207
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
239.919
Jurs Wnsa 2
-198.726
Jurs Wnsa 3
-13.676
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Manchurian Wildginger
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
18.924
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
0
Num H Donors
0
Admet Alog P98
7.214
Admet Ext Ppb
0.998383
Drug Likeness
0.343
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
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 Hacceptors
0
Num Fragments
1
Num Hydrogens
32
Num Ring Bonds
0
Organic Count
15
Rad Of Gyration
5.23922
Shadow Xyfrac
0.7884
Shadow Xzfrac
0.85185
Shadow Yzfrac
0.73429
Strain Energy
0
Es Count Ss Ch2
13
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
212.25
Molecular Sasa
510.162
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.9822
Shadow Ylength
4.47396
Shadow Zlength
3.40095
Admet Bbb Level
4
Isomeric Smiles
CCCCCCCCCCCCCCC
Molecular Savol
428.699
Molecule Weight
212.47
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.915642
Admet Solubility
-6.002
Canonical Smiles
CCCCCCCCCCCCCCC
Herb Alias Names
PentadecaneN-PENTADECANE629-62-9PentadekanPentadecane, n-HSDB 5729EINECS 211-098-1MFCD00008990NSC 172781UNII-16H6K2S8M2
Minimized Energy
-1.28
Molecular Weight
212.250
Molecular Volume
223.63
Molecular Weight
212.41
Molecule Formula
C15H32
Num Macro Chains
0
Molecular Formula
C15H32
Molecular Formula
C15H32
Molecular Formula
C15H32
Num Rotatable Bonds
12
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
12
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.131
Admet Ext Hepatotoxic
-7.52452
Admet Unknown Alog P98
0
Molecular Surface Area
287.36
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
9.65299
Fda Maximum Daily Dose (Fdamdd)
0.029
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.2932
Admet Ext Ppb Applicability#Mdpvalue
0.963268
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
6.27251
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999897
Quantitative Estimate Of Drug Likeness（Qed）
0.343