Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 7Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35694
- Core Entity Id
- 42863
- Source Entity Count
- 1
- Preferred Name
- Tridecanone
- Name En
- Pubchem Id
- 11622
- Smiles Canonical
- CCCCCCCCCCCC(=O)C
- Molecular Formula
- C13H26O
- Molecular Weight
- 198.3500
- Inchikey
- CYIFVRUOHKNECG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCC(=O)C
- Cas Id
- 593-08-8
- Ob Score
- 10.5010
- Mol Logp
- 4.4963
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.4720
- Polar Surface Area
- 17.0700
- Molecular Volume
- 199.9600
- Alogp
- 4.6680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
TRIDECANONE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tridecanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tridecanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tridecanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-TRIDECANONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-TRIDECANONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Tridecankje
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Tridecankje
Role
alias
Source
HERB_v2
Preferred
No
Name
593-08-8
Role
alias
Source
HERB_v2
Preferred
No
Name
593-08-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3388
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3388
Role
alias
Source
HERB_v2
Preferred
No
Name
Hendecyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hendecyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Mathyl undecyl kepoje
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mathyl undecyl kepoje
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl n-undecyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl n-undecyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl undecyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl undecyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Tridecan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tridecan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Tridecanone-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Tridecanone-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
花椒;鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel;Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13);2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-TRIDECANONE2-Tridecankje593-08-8FEMA No. 3388Hendecyl methyl ketoneMathyl undecyl kepojeMethyl n-undecyl ketoneMethyl undecyl ketoneTridecan-2-oneTridecanone-2花椒;鱼腥草Zanthoxylum schinifoliumPricklyash peel;Houttuynia cordata17.温里药(11-13);2.清热药(64-64)interior-warming medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
593-08-8
Herb
HBIN006839HBIN047012
Npass
NPC196434
Tcmid
21596
Tcmsp
MOL003993
Sym Map
SMIT05985SMIT17985
Tcm Id
174393778520
Pub Chem
11622
Tcmbank
TCMBANKIN061005TCMBANKIN053799
Itcmdb Generated
ITX-INGREDIENT-B222DFDA4202
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.09306
Jx
2.86153
Jy
2.89141
Bic
0.54974
Cic
1.71428
Phi
10.4956
Sic
0.54974
Log D
4.668
Sc 0
14
Sc 1
13
Sc 2
13
Type
Other ingredients
Alog P
4.668
Chi 0
10.6484
Chi 1
6.77005
Chi 2
5.01094
In Ch I
InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3
Mol Wt
198.35
Pmi X
12.1213
Cas Id
593-08-8
Energy
-0.09
Sc 3 C
1
Sc 3 P
11
Smiles
CCCCCCCCCCCC(=O)C
Zagreb
52
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
2.88502
Chi V 0
9.97931
Chi V 1
6.26478
Chi V 2
4.28044
C Count
13
Kappa 1
14
Kappa 2
11.0769
Kappa 3
13.0909
Mol Log P
4.496300000000004
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
62.23
Chi 3 Ch
0
Dipole X
-5.95111
Dipole Y
-0.2418
Dipole Z
-0.00042
Iac Mean
1.06399
In Ch Ikey
CYIFVRUOHKNECG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
10.50110.5014676810.501468
Suppress
0
Tcm Name
花椒;鱼腥草
Admet Bbb
1.015
Chi V 3 C
0.14433
Chi V 3 P
2.63239
Es Sum D O
10.65
Es Sum T N
0
E Adj Equ
104.676
E Adj Mag
122.211
Hba Count
1
Hbd Count
0
Iac Total
42.56
Jurs Rasa
0.90784
Jurs Rncg
0.35436
Jurs Rncs
14.6562
Jurs Rpcg
0.95727
Jurs Rpcs
7.16742
Jurs Rpsa
0.09215
Jurs Sasa
448.813
Jurs Tasa
407.455
Jurs Tpsa
41.3584
Num Atoms
14
Num Bonds
13
Num Rings
0
Shadow Xy
67.7094
Shadow Xz
53.42
Shadow Yz
13.3194
Shadow Nu
5.45288
Tcm Name2
Zanthoxylum schinifolium
V Adj Equ
110.675
V Adj Mag
122.211
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/2-tridecanone.mol2;/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/2-tridecanone.mol2
Chi V 3 Ch
0
Dipole Mag
5.95601
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
13.67
Kappa 2 Am
10.7489
Kappa 3 Am
12.7637
Num Hdonors
0
Num Chains
2
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
0
Es Sum Dss C
0.34
Es Sum S Ch3
3.937
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-377.321
Jurs Dpsa 3
30.9135
Jurs Fnsa 1
0.92035
Jurs Fnsa 2
-0.77914
Jurs Fnsa 3
-0.06636
Jurs Fpsa 1
0.07964
Jurs Fpsa 2
0.01076
Jurs Fpsa 3
0.00252
Jurs Pnsa 1
413.067
Jurs Pnsa 2
-349.685
Jurs Pnsa 3
-29.7818
Jurs Ppsa 1
35.7459
Jurs Ppsa 3
1.13166
Jurs Wnsa 1
185.39
Jurs Wnsa 2
-156.943
Jurs Wnsa 3
-13.3665
Jurs Wpsa 1
16.0432
Jurs Wpsa 3
0.5079
Num Pi Bonds
0
Tcm Name En
Pricklyash peel;Houttuynia cordata
Level1 Name
17.温里药(11-13);2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
12.738
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
4.668
Admet Ext Ppb
-1.06863
Drug Likeness
0.472
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
1
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
1
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
0
Organic Count
14
Rad Of Gyration
4.52474
Shadow Xyfrac
0.69056
Shadow Xzfrac
0.84707
Shadow Yzfrac
0.74074
Strain Energy
1.1
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
198.198
Molecular Sasa
461.196
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.5441
Shadow Ylength
5.28739
Shadow Zlength
3.40077
Level1 Name En
interior-warming medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCCCC(=O)C
Molecular Savol
391.163
Molecule Weight
198.39
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.267075
Admet Solubility
-3.982
Canonical Smiles
CCCCCCCCCCCC(=O)C
Herb Alias Names
2-TRIDECANONETridecan-2-one593-08-8Methyl undecyl ketoneMathyl undecyl kepoje2-TridecankjeHendecyl methyl ketoneTridecanone-2Methyl n-undecyl ketoneFEMA No. 3388
Minimized Energy
-1.19
Molecular Volume
199.96
Molecular Weight
198.34g/mol
Num Macro Chains
0
Molecular Formula
C13H26O
Molecular Formula
C13H26O
Num Rotatable Bonds
10
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
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
-5.141
Admet Ext Hepatotoxic
-13.0465
Admet Unknown Alog P98
0
Molecular Surface Area
260.31
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
0.094
Admet Ext Ppb Applicability#Md
9.50574
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.2734
Admet Ext Ppb Applicability#Mdpvalue
0.977085
Molecular Fractional Polar Surface Area
0.065
Admet Ext Hepatotoxic Applicability#Md
9.15303
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.01315
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.381453