Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 4Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21401
- Core Entity Id
- 26975
- Source Entity Count
- 1
- Preferred Name
- Ply
- Name En
- Pubchem Id
- 984
- Smiles Canonical
- CCCCCCCCCCCCCCCC=O
- Molecular Formula
- C16H32O
- Molecular Weight
- 240.4310
- Inchikey
- NIOYUNMRJMEDGI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCC=O
- Cas Id
- Ob Score
- 16.5428
- Mol Logp
- 5.6666
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.2820
- Polar Surface Area
- 17.0700
- Molecular Volume
- 240.0900
- Alogp
- 6.4150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ply
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hexadecanal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hexadecanal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
PLY
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ply
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ply
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ply
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
hexadecanal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIANG YUAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-hexadecanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-hexadecanal
Role
alias
Source
HERB_v2
Preferred
No
Name
16-Hexadecanal
Role
alias
Source
HERB_v2
Preferred
No
Name
16-Hexadecanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
629-80-1
Role
alias
Source
HERB_v2
Preferred
No
Name
629-80-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecanaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-hexadecanal
Role
alias
Source
HERB_v2
Preferred
No
Name
N-hexadecanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Palmitic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Palmitic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
cetyl aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
cetyl aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
hexadecanal
Role
alias
Source
HERB_v2
Preferred
No
Name
hexadecanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
palmitaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
palmitaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
palmitoyl aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
palmitoyl aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Hexadecanal香橼Citrus medica LXIANG YUAN1-hexadecanal16-Hexadecanal629-80-1HexadecanaldehydeN-hexadecanalPalmitic aldehydecetyl aldehydepalmitaldehydepalmitoyl aldehyde5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
629-80-1
Herb
HBIN029258HBIN040275
Npass
NPC10722NPC49615
Tcmid
27898
Tcmsp
MOL005120
Sym Map
SMIT06922
Pub Chem
984
Tcmbank
TCMBANKIN057677TCMBANKIN061081
Itcmdb Generated
ITX-INGREDIENT-D2789E93A1C7
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.5569
Jx
2.85063
Jy
2.87148
Bic
0.38089
Cic
2.53056
Phi
15.3658
Sic
0.38089
Log D
6.415
Sc 0
17
Sc 1
16
Sc 2
15
Type
Other ingredients
Alog P
6.415
Chi 0
12.6066
Chi 1
8.41421
Chi 2
5.59619
In Ch I
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3
Mol Wt
240.4309999999999
Pmi X
6.69736
Energy
-0.3
Sc 3 C
0
Sc 3 P
14
Smiles
C([H])(=O)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=O
Zagreb
62
37 Flag
37
Chi 3 C
0
Chi 3 P
3.7071
Chi V 0
11.8851
Chi V 1
7.85105
Chi V 2
5.19798
C Count
16
Kappa 1
17
Kappa 2
16
Kappa 3
16
Mol Log P
5.666600000000005
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
76.158
Chi 3 Ch
0
Dipole X
7.8192
Dipole Y
0.40803
Dipole Z
-0.00052
Iac Mean
1.04328
In Ch Ikey
NIOYUNMRJMEDGI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
16.54283716.5428373616.543
Suppress
0
Tcm Name
香橼
Admet Bbb
1.555
Chi V 3 C
0
Chi V 3 P
3.42552
Es Sum D O
10.106
Es Sum T N
0
E Adj Equ
133.433
E Adj Mag
147.207
Hba Count
1
Hbd Count
0
Iac Total
51.1208
Jurs Rasa
0.90057
Jurs Rncg
0.2868
Jurs Rncs
15.1192
Jurs Rpcg
0.97547
Jurs Rpcs
33.2199
Jurs Rpsa
0.09942
Jurs Sasa
530.213
Jurs Tasa
477.497
Jurs Tpsa
52.7159
Num Atoms
17
Num Bonds
16
Num Rings
0
Shadow Xy
81.6679
Shadow Xz
67.0624
Shadow Yz
11.2636
Shadow Nu
6.80956
Tcm Name2
Citrus medica L
V Adj Equ
145.108
V Adj Mag
160
Mol2 Path
/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/hexadecanal.mol2
Chi V 3 Ch
0
Dipole Mag
7.82984
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
16.67
Kappa 2 Am
15.67
Kappa 3 Am
15.67
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
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
1.04
Es Sum Dss C
0
Es Sum S Ch3
2.272
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-402.204
Jurs Dpsa 3
42.9455
Jurs Fnsa 1
0.87928
Jurs Fnsa 2
-0.93006
Jurs Fnsa 3
-0.07316
Jurs Fpsa 1
0.12071
Jurs Fpsa 2
0.01478
Jurs Fpsa 3
0.00784
Jurs Pnsa 1
466.209
Jurs Pnsa 2
-493.129
Jurs Pnsa 3
-38.7858
Jurs Ppsa 1
64.0044
Jurs Ppsa 3
4.15969
Jurs Wnsa 1
247.19
Jurs Wnsa 2
-261.463
Jurs Wnsa 3
-20.5648
Jurs Wpsa 1
33.936
Jurs Wpsa 3
2.20552
Num Pi Bonds
0
Tcm Name En
XIANG YUAN
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
17.3
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
18.58
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
1
Num H Donors
0
Admet Alog P98
6.415
Admet Ext Ppb
-0.00146
Drug Likeness
0.282
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
1
Es Count Dss C
0
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 Hacceptors
1
Num Fragments
1
Num Hydrogens
32
Num Ring Bonds
0
Organic Count
17
Rad Of Gyration
6.13412
Shadow Xyfrac
0.78185
Shadow Xzfrac
0.85153
Shadow Yzfrac
0.73429
Strain Energy
1.11
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
240.245
Molecular Sasa
543.072
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.1579
Shadow Ylength
4.51049
Shadow Zlength
3.40078
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCCCCCCCC=O
Molecular Savol
460.176
Molecule Weight
240.48
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.69148
Admet Solubility
-5.168
Canonical Smiles
CCCCCCCCCCCCCCCC=O
Herb Alias Names
palmitaldehyde629-80-11-hexadecanalN-hexadecanal16-HexadecanalHexadecanaldehydePalmitic aldehydepalmitoyl aldehydecetyl aldehyde
Minimized Energy
-1.41
Molecular Volume
240.09
Molecular Weight
240.42 g/mol240.425
Num Macro Chains
0
Molecular Formula
C16H32O
Molecular Formula
C16H32O
Num Rotatable Bonds
14
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
14
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.114
Admet Ext Hepatotoxic
-17.4464
Admet Unknown Alog P98
0
Molecular Surface Area
309.12
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.08
Admet Ext Ppb Applicability#Md
9.83453
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.5364
Admet Ext Ppb Applicability#Mdpvalue
0.937845
Molecular Fractional Polar Surface Area
0.055
Admet Ext Hepatotoxic Applicability#Md
7.78235
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000083
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.933821