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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17507
- Core Entity Id
- 22628
- Source Entity Count
- 1
- Preferred Name
- Dodecanal
- Name En
- Pubchem Id
- 8194
- Smiles Canonical
- CCCCCCCCCCCC=O
- Molecular Formula
- C12H24O
- Molecular Weight
- 184.3230
- Inchikey
- HFJRKMMYBMWEAD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3
- Isomeric Smiles
- CCCCCCCCCCCC=O
- Cas Id
- 112-54-9
- Ob Score
- 21.5184
- Mol Logp
- 4.1062
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.3690
- Polar Surface Area
- 17.0700
- Molecular Volume
- 183.1600
- Alogp
- 4.5900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dodecanal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dodecanal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dodecanal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dodecanal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dodecanal
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-Dodecanal
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Dodecanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
112-54-9
Role
alias
Source
HERB_v2
Preferred
No
Name
112-54-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecanaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Dodecanaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecyl aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Dodecyl aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lauraldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lauraldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Lauric aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Lauric aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lauryl aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Lauryl aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Dodecanal
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Dodecanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Dodecyl aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Dodecyl 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
Name
Lauricaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YU XING CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Heartleaf Houttuynia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
鱼腥草;陈皮;当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Houttuynia cordata;Pericarpium Citri Reticulatae;Angelica sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
lauraldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64);5.理气药(22-22);13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal;tonifying and replenishing medicinal;qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30);3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal;blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
n-dodecanal
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
香橼Citrus medica LXIANG YUAN1-Dodecanal112-54-9DodecanaldehydeDodecyl aldehydeLauraldehydeLauric aldehydeLauryl aldehyden-Dodecanaln-Dodecyl aldehyde5.理气药(22-22)qi-regulating medicinalLauricaldehyde鱼腥草YU XING CAOHeartleaf Houttuynia鱼腥草;陈皮;当归Houttuynia cordata;Pericarpium Citri Reticulatae;Angelica sinensis2.清热药(64-64);5.理气药(22-22);13.补虚药(60-62)heat-clearing medicinal;tonifying and replenishing medicinal;qi-regulating medicinal3.清热解毒药(30-30);3.补血药 (6-7)heat-clearing and detoxicating medicinal;blood-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
112-54-9
Herb
HBIN024367HBIN032757HBIN032760HBIN032766HBIN036504
Npass
NPC135353
Tcmid
12565238372423531420
Tcmsp
MOL001644
Sym Map
SMIT01908SMIT02055SMIT04027SMIT16255SMIT19296
Tcm Id
20268240030514748
Pub Chem
8194
Tcmbank
TCMBANKIN013670TCMBANKIN053230TCMBANKIN050577TCMBANKIN061014
Etcm Ingredient
Dodecanal
Itcmdb Generated
ITX-INGREDIENT-3C0048D068ACITX-INGREDIENT-D7FCEBE8DCEBITX-INGREDIENT-096A5BECAB5CITX-INGREDIENT-33067FCDAA27
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.85428
Jx
2.77083
Jy
2.7989
Bic
0.50109
Cic
1.84615
Phi
11.3738
Sic
0.50109
Log D
4.59
Sc 0
13
Sc 1
12
Sc 2
11
Type
Other ingredients
Alog P
4.59
Chi 0
9.77817
Chi 1
6.41421
Chi 2
4.18198
In Ch I
InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3
Mol Wt
184.323
Pmi X
4.99457
Cas Id
112-54-9
Energy
0.14
Sc 3 C
0
Sc 3 P
10
Smiles
C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
46
37 Flag
37
Chi 3 C
0
Chi 3 P
2.7071
Chi V 0
9.05666
Chi V 1
5.85105
Chi V 2
3.78376
C Count
12
Kappa 1
13
Kappa 2
12
Kappa 3
12
Mol Log P
4.106200000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
57.754
Chi 3 Ch
0
Dipole X
5.06181
Dipole Y
0.40959
Dipole Z
0.00011
Iac Mean
1.07273
In Ch Ikey
HFJRKMMYBMWEAD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
21.51840118
Suppress
1
Tcm Name
香橼
Admet Bbb
0.991
Chi V 3 C
0
Chi V 3 P
2.42552
Es Sum D O
10.011
Es Sum T N
0
E Adj Equ
88.8118
E Adj Mag
98.1075
Hba Count
1
Hbd Count
0
Iac Total
39.6911
Jurs Rasa
0.87621
Jurs Rncg
0.35921
Jurs Rncs
18.9361
Jurs Rpcg
0.97547
Jurs Rpcs
33.2199
Jurs Rpsa
0.12378
Jurs Sasa
425.874
Jurs Tasa
373.158
Jurs Tpsa
52.7159
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
62.6474
Shadow Xz
51.8572
Shadow Yz
11.246
Shadow Nu
5.3309
Tcm Name2
Citrus medica L
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/dodecanal.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.07836
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
12.67
Kappa 2 Am
11.67
Kappa 3 Am
11.67
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
1.029
Es Sum Dss C
0
Es Sum S Ch3
2.249
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-297.865
Jurs Dpsa 3
37.384
Jurs Fnsa 1
0.84971
Jurs Fnsa 2
-0.71761
Jurs Fnsa 3
-0.07802
Jurs Fpsa 1
0.15028
Jurs Fpsa 2
0.01841
Jurs Fpsa 3
0.00976
Jurs Pnsa 1
361.869
Jurs Pnsa 2
-305.611
Jurs Pnsa 3
-33.2243
Jurs Ppsa 1
64.0044
Jurs Ppsa 3
4.15969
Jurs Wnsa 1
154.111
Jurs Wnsa 2
-130.152
Jurs Wnsa 3
-14.1494
Jurs Wpsa 1
27.2578
Jurs Wpsa 3
1.7715
Num Pi Bonds
0
Tcm Name En
XIANG YUAN
Level1 Name
5.理气药(22-22)
Level2 Name
3.清热解毒药(30-30);3.补血药 (6-7)
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
12.709
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
4.59
Admet Ext Ppb
-1.36219
Drug Likeness
0.369
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
24
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
4.6492
Shadow Xyfrac
0.76731
Shadow Xzfrac
0.84126
Shadow Yzfrac
0.73429
Strain Energy
1.11
Es Count Ss Ch2
10
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
184.183
Molecular Sasa
443.953
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.1275
Shadow Ylength
4.5039
Shadow Zlength
3.40044
Level1 Name En
qi-regulating medicinal
Level2 Name En
heat-clearing and detoxicating medicinal;blood-tonifying medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCCCC=O
Molecular Savol
378.129
Molecule Weight
184.321|184.36
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.189893
Admet Solubility
-3.818
Canonical Smiles
CCCCCCCCCCCC=O
Herb Alias Names
Dodecyl aldehyde112-54-9LauraldehydeLauric aldehydeLauryl aldehyde1-Dodecanaln-DodecanalDodecanaldehyden-Dodecyl aldehyde
Minimized Energy
-0.97
Molecular Weight
184.180
Molecular Volume
183.16
Molecular Weight
184.318
Molecule Formula
C12H24O
Num Macro Chains
0
Molecular Formula
C12H24O
Molecular Formula
C12H24O
Molecular Formula
C12H24O
Num Rotatable Bonds
10
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1908.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
10
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.898
Admet Ext Hepatotoxic
-15.9546
Admet Unknown Alog P98
0
Molecular Surface Area
239.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.097
Admet Ext Ppb Applicability#Md
8.74617
Fda Maximum Daily Dose (Fdamdd)
0.027
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4737
Admet Ext Ppb Applicability#Mdpvalue
0.999005
Molecular Fractional Polar Surface Area
0.071
Admet Ext Hepatotoxic Applicability#Md
7.56154
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008843
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.96502
Quantitative Estimate Of Drug Likeness（Qed）
0.369