Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 2Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1778
- Core Entity Id
- 5164
- Source Entity Count
- 1
- Preferred Name
- 2-decanone
- Name En
- Pubchem Id
- 12741
- Smiles Canonical
- CCCCCCCCC(=O)C
- Molecular Formula
- C10H20O
- Molecular Weight
- 156.2690
- Inchikey
- ZAJNGDIORYACQU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3
- Isomeric Smiles
- CCCCCCCCC(=O)C
- Cas Id
- 693-54-9
- Ob Score
- 21.1820
- Mol Logp
- 3.3260
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5170
- Polar Surface Area
- 17.0700
- Molecular Volume
- 157.4300
- Alogp
- 3.3000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Decanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Decanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Decanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Decanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-decanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-decanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
196207_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-decanone
Role
alias
Source
TCMBank
Preferred
No
Name
4-01-00-03367 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
68228_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
693-54-9
Role
alias
Source
HERB_v2
Preferred
No
Name
693-54-9
Role
alias
Source
TCMBank
Preferred
No
Name
693-54-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1747463
Role
alias
Source
TCMBank
Preferred
No
Name
Decan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Decan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
Decan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 211-752-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 211-752-6
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 211-752-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
GX543OLT0R
Role
alias
Source
HERB_v2
Preferred
No
Name
GX543OLT0R
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYL OCTYL KETONE
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL OCTYL KETONE
Role
alias
Source
TCMBank
Preferred
No
Name
METHYL OCTYL KETONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl n-octyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl n-octyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl n-octyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Octyl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Octyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-GX543OLT0R
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-GX543OLT0R
Role
alias
Source
itcmdb_public
Preferred
No
Name
W510637_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
n-C8H17COCH3
Role
alias
Source
HERB_v2
Preferred
No
Name
n-C8H17COCH3
Role
alias
Source
itcmdb_public
Preferred
No
Name
decanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing 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.
196207_ALDRICH4-01-00-03367 (Beilstein Handbook Reference)68228_FLUKA693-54-9BRN 1747463Decan-2-oneEINECS 211-752-6GX543OLT0RMETHYL OCTYL KETONEMethyl n-octyl ketoneOctyl methyl ketoneUNII-GX543OLT0RW510637_ALDRICHn-C8H17COCH3decanone鱼腥草Houttuynia cordata2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
693-54-9
Herb
HBIN005516
Npass
NPC4962
Tcmid
3376536816
Tcmsp
MOL008165
Sym Map
SMIT09486
Tcm Id
8669
Pub Chem
12741
Tcmbank
TCMBANKIN021923TCMBANKIN035770
Etcm Ingredient
2-Decanone
Itcmdb Generated
ITX-INGREDIENT-AF7E08135EC5ITX-INGREDIENT-FA119F356B21
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.404
Jx
2.819
Jy
2.85979
Bic
0.69491
Cic
1.05542
Phi
7.5402
Sic
0.69491
Log D
3.3
Sc 0
11
Sc 1
10
Sc 2
10
Type
Other ingredients
Alog P
3.3
Chi 0
8.52709
Chi 1
5.27005
Chi 2
3.95028
In Ch I
InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3
Mol Wt
156.269
Pmi X
10.7134
Cas Id
693-54-9
Energy
0.23
Sc 3 C
1
Sc 3 P
8
Smiles
CCCCCCCCC(=O)C
Zagreb
40
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
2.13502
Chi V 0
7.85799
Chi V 1
4.76478
Chi V 2
3.21978
C Count
10
Kappa 1
11
Kappa 2
8.1
Kappa 3
10
Mol Log P
3.326000000000002
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
48.427
Chi 3 Ch
0
Dipole X
-3.86813
Dipole Y
-0.41362
Dipole Z
-0.0006
Iac Mean
1.09426
In Ch Ikey
ZAJNGDIORYACQU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
21.18221.18214821.18214809
Suppress
0
Tcm Name
鱼腥草
Admet Bbb
0.592
Chi V 3 C
0.14433
Chi V 3 P
1.88239
Es Sum D O
10.532
Es Sum T N
0
E Adj Equ
72.1928
E Adj Mag
86.4386
Hba Count
1
Hbd Count
0
Iac Total
33.9222
Jurs Rasa
0.88787
Jurs Rncg
0.43689
Jurs Rncs
18.0693
Jurs Rpcg
0.95727
Jurs Rpcs
7.16742
Jurs Rpsa
0.11212
Jurs Sasa
368.868
Jurs Tasa
327.51
Jurs Tpsa
41.3584
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
53.5154
Shadow Xz
42.2376
Shadow Yz
13.3464
Shadow Nu
4.34436
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/decanone.mol2
Chi V 3 Ch
0
Dipole Mag
3.89017
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
10.67
Kappa 2 Am
7.77341
Kappa 3 Am
9.67
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
0.333
Es Sum S Ch3
3.89
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-298.825
Jurs Dpsa 3
26.69
Jurs Fnsa 1
0.90505
Jurs Fnsa 2
-0.62146
Jurs Fnsa 3
-0.0693
Jurs Fpsa 1
0.09494
Jurs Fpsa 2
0.01282
Jurs Fpsa 3
0.00305
Jurs Pnsa 1
333.847
Jurs Pnsa 2
-229.236
Jurs Pnsa 3
-25.5625
Jurs Ppsa 1
35.0213
Jurs Ppsa 3
1.12748
Jurs Wnsa 1
123.145
Jurs Wnsa 2
-84.5578
Jurs Wnsa 3
-9.42918
Jurs Wpsa 1
12.9182
Jurs Wpsa 3
0.41589
Num Pi Bonds
0
Tcm Name En
Houttuynia cordata
Level1 Name
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
8.409
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
3.3
Admet Ext Ppb
-1.00226
Drug Likeness
0.517
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
20
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
3.42146
Shadow Xyfrac
0.68368
Shadow Xzfrac
0.84084
Shadow Yzfrac
0.74074
Strain Energy
1.09
Es Count Ss Ch2
7
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
156.151
Molecular Sasa
386.857
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7726
Shadow Ylength
5.29868
Shadow Zlength
3.40039
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCCC(=O)C
Molecular Savol
329.628
Molecule Weight
156.3
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.015738
Admet Solubility
-2.917
Canonical Smiles
CCCCCCCCC(=O)C
Herb Alias Names
Decan-2-one693-54-9METHYL OCTYL KETONEMethyl n-octyl ketoneOctyl methyl ketoneUNII-GX543OLT0Rn-C8H17COCH3EINECS 211-752-6GX543OLT0R
Minimized Energy
-0.86
Molecular Weight
156.150
Molecular Volume
157.43
Molecular Weight
156.27
Num Macro Chains
0
Molecular Formula
C10H20O
Molecular Formula
C10H20O
Molecular Formula
C10H20O
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.501
Admet Ext Hepatotoxic
-11.3702
Admet Unknown Alog P98
0
Molecular Surface Area
208.06
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
0.112
Admet Ext Ppb Applicability#Md
9.1684
Fda Maximum Daily Dose (Fdamdd)
0.032
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.1578
Admet Ext Ppb Applicability#Mdpvalue
0.993384
Molecular Fractional Polar Surface Area
0.082
Admet Ext Hepatotoxic Applicability#Md
9.15402
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.092461
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.38098
Quantitative Estimate Of Drug Likeness（Qed）
0.517