Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1792
- Core Entity Id
- 5180
- Source Entity Count
- 1
- Preferred Name
- 2-dodecanone
- Name En
- Pubchem Id
- 22556
- Smiles Canonical
- CCCCCCCCCCC(=O)C
- Molecular Formula
- C12H24O
- Molecular Weight
- 184.3230
- Inchikey
- LSKONYYRONEBKA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h3-11H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCC(=O)C
- Cas Id
- 6175-49-1
- Ob Score
- Mol Logp
- 4.1062
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4930
- Polar Surface Area
- 17.0700
- Molecular Volume
- 186.9300
- Alogp
- 4.2120
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-dodecanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-dodecanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-dodecanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-dodecanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6175-49-1
Role
alias
Source
HERB_v2
Preferred
No
Name
6175-49-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Decyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Dodecan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecanone-(2)
Role
alias
Source
HERB_v2
Preferred
No
Name
Dodecanone-(2)
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 228-222-5
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 228-222-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYL DECYL KETONE
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL DECYL KETONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00015064
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00015064
Role
alias
Source
itcmdb_public
Preferred
No
Name
P5CN8YSV3P
Role
alias
Source
HERB_v2
Preferred
No
Name
P5CN8YSV3P
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-P5CN8YSV3P
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-P5CN8YSV3P
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6175-49-1Decyl methyl ketoneDodecan-2-oneDodecanone-(2)EINECS 228-222-5METHYL DECYL KETONEMFCD00015064P5CN8YSV3PUNII-P5CN8YSV3P
Cross References
Trusted external identifiers retained for this final record.
Cas
6175-49-1
Herb
HBIN005535
Npass
NPC29561
Tcm Id
8663
Pub Chem
22556
Tcmbank
TCMBANKIN039948
Etcm Ingredient
2-dodecanone
Itcmdb Generated
ITX-INGREDIENT-33AE85212349
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.18878
Jx
2.84817
Jy
2.88098
Bic
0.59149
Cic
1.51165
Phi
9.50804
Sic
0.59149
Log D
4.212
Sc 0
13
Sc 1
12
Sc 2
12
Alog P
4.212
Chi 0
9.94131
Chi 1
6.27005
Chi 2
4.65739
In Ch I
InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h3-11H2,1-2H3
Mol Wt
184.323
Pmi X
11.6512
Cas Id
6175-49-1
Energy
0.02
Sc 3 C
1
Sc 3 P
10
Smiles
CCCCCCCCCCC(=O)C
Zagreb
48
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
2.63502
Chi V 0
9.2722
Chi V 1
5.76478
Chi V 2
3.92688
C Count
12
Kappa 1
13
Kappa 2
10.0833
Kappa 3
12
Mol Log P
4.106200000000004
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
57.629
Chi 3 Ch
0
Dipole X
-5.24214
Dipole Y
-0.31678
Dipole Z
-0.00044
Iac Mean
1.07273
In Ch Ikey
LSKONYYRONEBKA-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
0.874
Chi V 3 C
0.14433
Chi V 3 P
2.38239
Es Sum D O
10.617
Es Sum T N
0
E Adj Equ
93.6032
E Adj Mag
110.039
Hba Count
1
Hbd Count
0
Iac Total
39.6911
Jurs Rasa
0.90148
Jurs Rncg
0.37818
Jurs Rncs
15.722
Jurs Rpcg
0.95727
Jurs Rpcs
7.16742
Jurs Rpsa
0.09851
Jurs Sasa
421.976
Jurs Tasa
380.404
Jurs Tpsa
41.5727
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
63.0929
Shadow Xz
49.5581
Shadow Yz
13.2648
Shadow Nu
5.08349
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/2-dodecanone.mol2
Chi V 3 Ch
0
Dipole Mag
5.25169
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
9.75568
Kappa 3 Am
11.67
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
0.338
Es Sum S Ch3
3.924
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-350.485
Jurs Dpsa 3
29.5313
Jurs Fnsa 1
0.91528
Jurs Fnsa 2
-0.72606
Jurs Fnsa 3
-0.06731
Jurs Fpsa 1
0.08471
Jurs Fpsa 2
0.01144
Jurs Fpsa 3
0.00268
Jurs Pnsa 1
386.231
Jurs Pnsa 2
-306.379
Jurs Pnsa 3
-28.3996
Jurs Ppsa 1
35.7459
Jurs Ppsa 3
1.13166
Jurs Wnsa 1
162.98
Jurs Wnsa 2
-129.285
Jurs Wnsa 3
-11.984
Jurs Wpsa 1
15.0839
Jurs Wpsa 3
0.47753
Num Pi Bonds
0
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
11.285
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
4.212
Admet Ext Ppb
-1.22616
Drug Likeness
0.493
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
24
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
4.15657
Shadow Xyfrac
0.68922
Shadow Xzfrac
0.84291
Shadow Yzfrac
0.73662
Strain Energy
1.1
Es Count Ss Ch2
9
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
436.417
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.2881
Shadow Ylength
5.29503
Shadow Zlength
3.40083
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCCC(=O)C
Molecular Savol
370.651
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.267075
Admet Solubility
-3.633
Canonical Smiles
CCCCCCCCCCC(=O)C
Herb Alias Names
Dodecan-2-one6175-49-1Decyl methyl ketoneMETHYL DECYL KETONEDodecanone-(2)MFCD00015064UNII-P5CN8YSV3PP5CN8YSV3PEINECS 228-222-5
Minimized Energy
-1.08
Molecular Weight
184.180
Molecular Volume
186.93
Molecular Weight
184.32
Num Macro Chains
0
Molecular Formula
C12H24O
Molecular Formula
C12H24O
Molecular Formula
C12H24O
Num Rotatable Bonds
9
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
9
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.591
Admet Ext Hepatotoxic
-13.0229
Admet Unknown Alog P98
0
Molecular Surface Area
242.89
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
0.099
Admet Ext Ppb Applicability#Md
9.35342
Fda Maximum Daily Dose (Fdamdd)
0.030
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.8572
Admet Ext Ppb Applicability#Mdpvalue
0.986545
Molecular Fractional Polar Surface Area
0.07
Admet Ext Hepatotoxic Applicability#Md
9.13216
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.028758
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.39152
Quantitative Estimate Of Drug Likeness（Qed）
0.493