Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21402
- Core Entity Id
- 26976
- Source Entity Count
- 1
- Preferred Name
- Hexadecane
- Name En
- Pubchem Id
- 11006
- Smiles Canonical
- CCCCCCCCCCCCCCCC
- Molecular Formula
- C16H34
- Molecular Weight
- 226.4480
- Inchikey
- DCAYPVUWAIABOU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCC
- Cas Id
- 544-76-3
- Ob Score
- 12.3160
- Mol Logp
- 6.4876
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3150
- Polar Surface Area
- 0.0000
- Molecular Volume
- 240.0900
- Alogp
- 7.6700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hexadecane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
N-Hexadecane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hexadecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hexadecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hexadecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hexadecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-Hexadecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-hexadecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-hexadecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
n-hexadecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
西洋参;花椒;人参;白前;荜茇;玫瑰花;三七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI YANG SHEN;Zanthoxylum schinifolium;REN SHEN;Cynanchum stauntonii;BI BA;MEI GUI HUA;SAN QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
American Ginseng;Pricklyash peel;Ginseng;Cynanchum stauntonii;Long Pepper;Rugose Rose Flower;Sanchi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4-01-00-00537 (Beilstein Handbook Reference)
Role
alias
Source
SymMap_v2
Preferred
No
Name
5166841B-BF92-4A7D-8CEF-0B01B374ED0E
Role
alias
Source
SymMap_v2
Preferred
No
Name
544-76-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
544-76-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
544-76-3
Role
alias
Source
HERB_v2
Preferred
No
Name
54915-71-8
Role
alias
Source
SymMap_v2
Preferred
No
Name
A830206
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L1WFB
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L590T
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACMC-209lgv
Role
alias
Source
SymMap_v2
Preferred
No
Name
AI3-06522
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK175856
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS025212855
Role
alias
Source
SymMap_v2
Preferred
No
Name
AN-21365
Role
alias
Source
SymMap_v2
Preferred
No
Name
ANW-32093
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRN 1736592
Role
alias
Source
SymMap_v2
Preferred
No
Name
C-28205
Role
alias
Source
SymMap_v2
Preferred
No
Name
CAS-544-76-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
CC-29261
Role
alias
Source
SymMap_v2
Preferred
No
Name
CCRIS 5833
Role
alias
Source
SymMap_v2
Preferred
No
Name
CCRIS 5833
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 5833
Role
alias
Source
HERB_v2
Preferred
No
Name
CH3-[CH2]14-CH3
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:45296
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL134994
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK1H1238
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cetan
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cetan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cetan
Role
alias
Source
HERB_v2
Preferred
No
Name
Cetane
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cetane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cetane
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-052582
Role
alias
Source
SymMap_v2
Preferred
No
Name
DCAYPVUWAIABOU-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_CID_7195
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_GSID_27195
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_RID_78343
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID0027195
Role
alias
Source
SymMap_v2
Preferred
No
Name
EC 208-878-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 208-878-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
F8Z00SHP6Q
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0632360
Role
alias
Source
SymMap_v2
Preferred
No
Name
HEXADECAN-2-YL
Role
alias
Source
SymMap_v2
Preferred
No
Name
HEXADECANE
Role
alias
Source
SymMap_v2
Preferred
No
Name
HEXADECANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
HEXADECANE
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 6854
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 6854
Role
alias
Source
SymMap_v2
Preferred
No
Name
HSDB 6854
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecane, >=99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexadecane, ReagentPlus(R), 99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexadecane, Vetec(TM) reagent grade, 98%
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexadecane, analytical standard
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexadecane, anhydrous, >=99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexadecane, p.a., 99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexadecane, purum, >=98.0% (GC)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexadecane_RamanathanGurudeeban
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexadekan
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexadekan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadekan
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H
Role
alias
Source
SymMap_v2
Preferred
No
Name
KS-00000WZW
Role
alias
Source
SymMap_v2
Preferred
No
Name
KSC271E3R
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMFA11000577
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-74826
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00008998
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-001-779-919
Role
alias
Source
SymMap_v2
Preferred
No
Name
N-HEXADECANE-D34
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00164132-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00164132-02
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00254306-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 7334
Role
alias
Source
SymMap_v2
Preferred
No
Name
Pentadecane, methyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
QSPL 025
Role
alias
Source
SymMap_v2
Preferred
No
Name
QSPL 078
Role
alias
Source
SymMap_v2
Preferred
No
Name
QSPL 116
Role
alias
Source
SymMap_v2
Preferred
No
Name
R16
Role
alias
Source
SymMap_v2
Preferred
No
Name
RP27667
Role
alias
Source
SymMap_v2
Preferred
No
Name
RTR-019265
Role
alias
Source
SymMap_v2
Preferred
No
Name
S0288
Role
alias
Source
SymMap_v2
Preferred
No
Name
S14-1134
Role
alias
Source
SymMap_v2
Preferred
No
Name
SC-81482
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST51056605
Role
alias
Source
SymMap_v2
Preferred
No
Name
STL453674
Role
alias
Source
SymMap_v2
Preferred
No
Name
TR-019265
Role
alias
Source
SymMap_v2
Preferred
No
Name
TRA0076953
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tox21_300485
Role
alias
Source
SymMap_v2
Preferred
No
Name
U573
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-CI87N1IM01 component DCAYPVUWAIABOU-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-F8Z00SHP6Q
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-FW7807707B component DCAYPVUWAIABOU-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-J3N6X3YK96 component DCAYPVUWAIABOU-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC38141452
Role
alias
Source
SymMap_v2
Preferred
No
Name
Zetan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zetan
Role
alias
Source
SymMap_v2
Preferred
No
Name
Zetan
Role
alias
Source
HERB_v2
Preferred
No
Name
cetyl group
Role
alias
Source
SymMap_v2
Preferred
No
Name
hexadecan
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-Cetane
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Cetane
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Cetane
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-Hexadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Hexadecane
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-Hexadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hexadecane 10 microg/mL in Acetone
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-Hexadecane, 95% 1gal
Role
alias
Source
SymMap_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
N-Hexadecane西洋参;花椒;人参;白前;荜茇;玫瑰花;三七XI YANG SHEN;Zanthoxylum schinifolium;REN SHEN;Cynanchum stauntonii;BI BA;MEI GUI HUA;SAN QIAmerican Ginseng;Pricklyash peel;Ginseng;Cynanchum stauntonii;Long Pepper;Rugose Rose Flower;Sanchi4-01-00-00537 (Beilstein Handbook Reference)5166841B-BF92-4A7D-8CEF-0B01B374ED0E544-76-354915-71-8A830206AC1L1WFBAC1L590TACMC-209lgvAI3-06522AK175856AKOS025212855AN-21365ANW-32093BRN 1736592C-28205CAS-544-76-3CC-29261CCRIS 5833CH3-[CH2]14-CH3CHEBI:45296CHEMBL134994CTK1H1238CetanCetaneDB-052582DCAYPVUWAIABOU-UHFFFAOYSA-NDSSTox_CID_7195DSSTox_GSID_27195DSSTox_RID_78343DTXSID0027195EC 208-878-9EINECS 208-878-9F8Z00SHP6QFT-0632360HEXADECAN-2-YLHSDB 6854Hexadecane, >=99%Hexadecane, ReagentPlus(R), 99%Hexadecane, Vetec(TM) reagent grade, 98%Hexadecane, analytical standardHexadecane, anhydrous, >=99%Hexadecane, p.a., 99%Hexadecane, purum, >=98.0% (GC)Hexadecane_RamanathanGurudeebanHexadekanInChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2HKS-00000WZWKSC271E3RLMFA11000577LS-74826MFCD00008998MolPort-001-779-919N-HEXADECANE-D34NCGC00164132-01NCGC00164132-02NCGC00254306-01NSC 7334Pentadecane, methyl-QSPL 025QSPL 078QSPL 116R16RP27667RTR-019265S0288S14-1134SC-81482ST51056605STL453674TR-019265TRA0076953Tox21_300485U573UNII-CI87N1IM01 component DCAYPVUWAIABOU-UHFFFAOYSA-NUNII-F8Z00SHP6QUNII-FW7807707B component DCAYPVUWAIABOU-UHFFFAOYSA-NUNII-J3N6X3YK96 component DCAYPVUWAIABOU-UHFFFAOYSA-NZINC38141452Zetancetyl grouphexadecann-Cetanen-Hexadecane 10 microg/mL in Acetonen-Hexadecane, 95% 1gal
Cross References
Trusted external identifiers retained for this final record.
Cas
544-76-3
Herb
HBIN020167HBIN029260HBIN036458HBIN036881
Npass
NPC154477NPC21180
Tcmid
2393132503347799484
Tcmsp
MOL000865
Sym Map
SMIT00080SMIT18472
Tcm Id
3750
Pub Chem
11006
Tcmbank
TCMBANKIN056074TCMBANKIN061058
Itcmdb Generated
ITX-INGREDIENT-7D13BF7B8933
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.06127
Jx
2.82826
Jy
2.82826
Bic
0.27164
Cic
2.93872
Phi
15
Sic
0.26531
Log D
7.67
Sc 0
16
Sc 1
15
Sc 2
14
Type
Other ingredients
Alog P
7.67
Chi 0
11.8995
Chi 1
7.91421
Chi 2
5.24264
In Ch I
InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
Mol Wt
226.4479999999999
Pmi X
6.5459
Cas Id
544-76-3
Energy
-1.39
Sc 3 C
0
Sc 3 P
13
Smiles
C([H])([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([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]CCCCCCCCCCCCCCCC
Zagreb
58
Chi 3 C
0
Chi 3 P
3.4571
Chi V 0
11.8995
Chi V 1
7.91421
Chi V 2
5.24264
Kappa 1
16
Kappa 2
15
Kappa 3
15.0769
Mol Log P
6.487600000000007
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
75.418
Chi 3 Ch
0
Dipole X
0
Dipole Y
-0.00001
Dipole Z
0
Iac Mean
0.90438
In Ch Ikey
DCAYPVUWAIABOU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
12.31612.31600907
Suppress
0
Tcm Name
西洋参;花椒;人参;白前;荜茇;玫瑰花;三七
Chi V 3 C
0
Chi V 3 P
3.4571
Es Sum D O
0
Es Sum T N
0
E Adj Equ
121.951
E Adj Mag
134.606
Hba Count
0
Hbd Count
0
Iac Total
45.2191
Jurs Rasa
1
Jurs Rncg
0.07411
Jurs Rncs
4.9942
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
514.209
Jurs Tasa
514.209
Jurs Tpsa
0
Num Atoms
16
Num Bonds
15
Num Rings
0
Shadow Xy
78.9813
Shadow Xz
64.559
Shadow Yz
11.4408
Shadow Nu
6.54226
Tcm Name2
XI YANG SHEN;Zanthoxylum schinifolium;REN SHEN;Cynanchum stauntonii;BI BA;MEI GUI HUA;SAN QI
V Adj Equ
133.433
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/3820.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
Kappa 2 Am
15
Kappa 3 Am
15.0769
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
4.58
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-514.209
Jurs Dpsa 3
29.2061
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.8815
Jurs Fnsa 3
-0.0568
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
514.209
Jurs Pnsa 2
-453.271
Jurs Pnsa 3
-29.2061
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
264.411
Jurs Wnsa 2
-233.076
Jurs Wnsa 3
-15.0181
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
American Ginseng;Pricklyash peel;Ginseng;Cynanchum stauntonii;Long Pepper;Rugose Rose Flower;Sanchi
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
20.419
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
7.67
Admet Ext Ppb
0.998383
Drug Likeness
0.315
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
34
Num Ring Bonds
0
Organic Count
16
Rad Of Gyration
5.60982
Shadow Xyfrac
0.77484
Shadow Xzfrac
0.85317
Shadow Yzfrac
0.73429
Strain Energy
0
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
226.266
Molecular Sasa
534.942
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
22.2497
Shadow Ylength
4.58126
Shadow Zlength
3.40091
Admet Bbb Level
4
Isomeric Smiles
CCCCCCCCCCCCCCCC
Molecular Savol
449.211
Molecule Weight
226.5
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.915642
Admet Solubility
-6.336
Canonical Smiles
CCCCCCCCCCCCCCCC
Herb Alias Names
n-Hexadecane544-76-3Cetanen-CetaneHexadekanCetanZetanCCRIS 5833HSDB 6854
Minimized Energy
-1.39
Molecular Volume
240.09
Molecular Weight
226.44 g/mol226.441
Molecule Formula
C16H34
Num Macro Chains
0
Molecular Formula
C16H34
Molecular Formula
C16H34
Num Rotatable Bonds
13
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
13
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.694
Admet Ext Hepatotoxic
-7.52452
Admet Unknown Alog P98
0
Molecular Surface Area
304.78
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
9.99673
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.8183
Admet Ext Ppb Applicability#Mdpvalue
0.905388
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
6.56183
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.99946