Relationship Network
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Herb: 12Ingredient: 1Target: 2Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2903
- Core Entity Id
- 6416
- Source Entity Count
- 1
- Preferred Name
- 2-undecanone
- Name En
- Pubchem Id
- 8163
- Smiles Canonical
- CCCCCCCCCC(C)=O
- Molecular Formula
- C11H22O
- Molecular Weight
- 170.2960
- Inchikey
- KYWIYKKSMDLRDC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCC(=O)C
- Cas Id
- 112-12-9
- Ob Score
- 17.6590
- Mol Logp
- 3.7161
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.5070
- Polar Surface Area
- 17.0700
- Molecular Volume
- 170.8100
- Alogp
- 3.7560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Undecanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Undecanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-undecanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-undecanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-undecanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
鱼腥草; 丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YU XING CAO; DING XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Houttuynia cordata; HeartIeaf Houttuynia ; Eugenia caryopyhllata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
112-12-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
112-12-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hendecanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hendecanone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Undecanone
Role
alias
Source
TCMBank
Preferred
No
Name
Eugenia caryopyhllata
Role
alias
Source
TCMBank
Preferred
No
Name
Ketone, methyl nonyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Ketone, methyl nonyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl nonyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl nonyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl-n-nonylketone
Role
alias
Source
TCMBank
Preferred
No
Name
Nonyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rue ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rue ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
UNDECANONE
Role
alias
Source
HERB_v2
Preferred
No
Name
UNDECANONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Undecan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Undecan-2-one
Role
alias
Source
itcmdb_public
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
Name
Methyl Nonyl Ketone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
methyl nonyl ketone
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
Mnk
Role
preferred
Source
SymMap_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
鱼腥草; 丁香YU XING CAO; DING XIANGHouttuynia cordata; HeartIeaf Houttuynia ; Eugenia caryopyhllata112-12-92-HendecanoneEugenia caryopyhllataKetone, methyl nonylMethyl nonyl ketoneMethyl-n-nonylketoneNonyl methyl ketoneRue ketoneUNDECANONEUndecan-2-one2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal鱼腥草Houttuynia cordataMnk
Cross References
Trusted external identifiers retained for this final record.
Cas
112-12-9
Herb
HBIN006847HBIN035331HBIN035605HBIN047527
Npass
NPC42403
Tcmid
1461524301336543365533656
Tcmsp
MOL000924
Sym Map
SMIT02079SMIT03421SMIT16684SMIT25393
Tcm Id
20148851717440
Pub Chem
8163
Tcmbank
TCMBANKIN055482TCMBANKIN055601TCMBANKIN060978
Drug Bank
DB08688
Etcm Ingredient
2-Undecanone
Itcmdb Generated
ITX-INGREDIENT-B1A1128F99CCITX-INGREDIENT-BAA8B31CAEC7ITX-INGREDIENT-30FB18A527BAITX-INGREDIENT-D660CA0D2210
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.29248
Jx
2.83394
Jy
2.87033
Bic
0.63947
Cic
1.29248
Phi
8.52271
Sic
0.63947
Log D
3.756
Sc 0
12
Sc 1
11
Sc 2
11
Type
Blood ingredients,Other ingredients
Alog P
3.756
Chi 0
9.2342
Chi 1
5.77005
Chi 2
4.30384
In Ch I
InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
Mol Wt
170.296
Pmi X
11.1482
Cas Id
112-12-9
Energy
0.12
Sc 3 C
1
Sc 3 P
9
Smiles
C([H])([H])([H])C(=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])[H]
Zagreb
44
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
2.38502
Chi V 0
8.5651
Chi V 1
5.26478
Chi V 2
3.57333
C Count
11
Kappa 1
12
Kappa 2
9.0909
Kappa 3
11.1111
Mol Log P
3.716100000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
53.028
Chi 3 Ch
0
Dipole X
-4.54669
Dipole Y
-0.32518
Dipole Z
-0.00064
Iac Mean
1.08272
In Ch Ikey
KYWIYKKSMDLRDC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
17.659
Suppress
0
Tcm Name
鱼腥草; 丁香
Admet Bbb
0.733
Chi V 3 C
0.14433
Chi V 3 P
2.13239
Es Sum D O
10.578
Es Sum T N
0
E Adj Equ
82.7686
E Adj Mag
98.1075
Hba Count
1
Hbd Count
0
Iac Total
36.8125
Jurs Rasa
0.89566
Jurs Rncg
0.40542
Jurs Rncs
16.7677
Jurs Rpcg
0.95727
Jurs Rpcs
7.16742
Jurs Rpsa
0.10433
Jurs Sasa
396.402
Jurs Tasa
355.044
Jurs Tpsa
41.3584
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
58.3242
Shadow Xz
45.7679
Shadow Yz
13.307
Shadow Nu
4.71476
Tcm Name2
YU XING CAO; DING XIANG
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/2-undecanone.mol2
Chi V 3 Ch
0
Dipole Mag
4.55829
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
11.67
Kappa 2 Am
8.76372
Kappa 3 Am
10.7853
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
0.336
Es Sum S Ch3
3.909
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-325.393
Jurs Dpsa 3
28.1429
Jurs Fnsa 1
0.91043
Jurs Fnsa 2
-0.67368
Jurs Fnsa 3
-0.06815
Jurs Fpsa 1
0.08956
Jurs Fpsa 2
0.0121
Jurs Fpsa 3
0.00285
Jurs Pnsa 1
360.898
Jurs Pnsa 2
-267.047
Jurs Pnsa 3
-27.0126
Jurs Ppsa 1
35.5044
Jurs Ppsa 3
1.13027
Jurs Wnsa 1
143.06
Jurs Wnsa 2
-105.858
Jurs Wnsa 3
-10.7079
Jurs Wpsa 1
14.074
Jurs Wpsa 3
0.44804
Num Pi Bonds
0
Tcm Name En
Houttuynia cordata; HeartIeaf Houttuynia ; Eugenia caryopyhllata
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
9.841
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
3.756
Admet Ext Ppb
-1.00226
Drug Likeness
0.507
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
22
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
3.78773
Shadow Xyfrac
0.68861
Shadow Xzfrac
0.8395
Shadow Yzfrac
0.74074
Strain Energy
1.09
Es Count Ss Ch2
8
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
170.167
Molecular Sasa
411.637
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0324
Shadow Ylength
5.28292
Shadow Zlength
3.40046
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCC(=O)C
Molecular Savol
350.14
Molecule Weight
170.294
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.19806
Admet Solubility
-3.278
Canonical Smiles
CCCCCCCCCC(=O)C
Herb Alias Names
Undecan-2-oneMethyl nonyl ketone112-12-9UNDECANONE2-HendecanoneKetone, methyl nonylNonyl methyl ketoneMethylnonylketoneRue ketone
Minimized Energy
-0.97
Molecular Weight
170.170
Molecular Volume
170.81
Molecular Weight
170.292
Molecule Formula
C11H22O
Num Macro Chains
0
Molecular Formula
C11H22O
Molecular Formula
C11H22O
Molecular Formula
C11H22O
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
8
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.045
Admet Ext Hepatotoxic
-11.8249
Admet Unknown Alog P98
0
Molecular Surface Area
225.47
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
0.105
Admet Ext Ppb Applicability#Md
9.2442
Fda Maximum Daily Dose (Fdamdd)
0.031
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.4959
Admet Ext Ppb Applicability#Mdpvalue
0.991075
Molecular Fractional Polar Surface Area
0.075
Admet Ext Hepatotoxic Applicability#Md
9.13282
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.053886
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.391199
Quantitative Estimate Of Drug Likeness（Qed）
0.507