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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2281
- Core Entity Id
- 5723
- Source Entity Count
- 1
- Preferred Name
- 2-nonanone
- Name En
- Pubchem Id
- 13187
- Smiles Canonical
- CCCCCCCC(=O)C
- Molecular Formula
- C9H18O
- Molecular Weight
- 142.2420
- Inchikey
- VKCYHJWLYTUGCC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3
- Isomeric Smiles
- CCCCCCCC(=O)C
- Cas Id
- 821-55-6
- Ob Score
- 8.5065
- Mol Logp
- 2.9359
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5210
- Polar Surface Area
- 17.0700
- Molecular Volume
- 144.7400
- Alogp
- 2.8430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Nonanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Nonanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-nonanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-nonanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-nonanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.beta.-Nonanone
Role
alias
Source
TCMBank
Preferred
No
Name
108731_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2- Nonanone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Nonanone (natural)
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Nonanone (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Nonanone (natural)
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Nonanone, >=99%
Role
alias
Source
TCMBank
Preferred
No
Name
2-Nonanone, >=99%, FCC, FG
Role
alias
Source
TCMBank
Preferred
No
Name
2-Nonanone, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
2-Nonanone, natural, >=97%, FCC, FG
Role
alias
Source
TCMBank
Preferred
No
Name
30642-09-2
Role
alias
Source
TCMBank
Preferred
No
Name
52000_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
63969_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
821-55-6
Role
alias
Source
HERB_v2
Preferred
No
Name
821-55-6
Role
alias
Source
TCMBank
Preferred
No
Name
821-55-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
A840259
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L217X
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q2VVN
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209pnb
Role
alias
Source
TCMBank
Preferred
No
Name
AK325631
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS005720803
Role
alias
Source
TCMBank
Preferred
No
Name
AN-20502
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-37509
Role
alias
Source
TCMBank
Preferred
No
Name
AS-10570
Role
alias
Source
TCMBank
Preferred
No
Name
BBL011435
Role
alias
Source
TCMBank
Preferred
No
Name
BB_SC-6918
Role
alias
Source
TCMBank
Preferred
No
Name
BG00600425
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1743645
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-821-55-6
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:77927
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2228473
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1C0274
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_2125
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_22125
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID2022125
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 212-480-0
Role
alias
Source
TCMBank
Preferred
No
Name
EN300-19772
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2785
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 2785
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2785
Role
alias
Source
itcmdb_public
Preferred
No
Name
FT-0658401
Role
alias
Source
TCMBank
Preferred
No
Name
Heptyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptyl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Heptyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
I14-4192
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
KB-25771
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000011E9
Role
alias
Source
TCMBank
Preferred
No
Name
KSC220E7J
Role
alias
Source
TCMBank
Preferred
No
Name
Ketone, heptyl methyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Ketone, heptyl methyl
Role
alias
Source
TCMBank
Preferred
No
Name
Ketone, heptyl methyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA12000052
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2987
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-9635928766
Role
alias
Source
TCMBank
Preferred
No
Name
METHYL HEPTYL KETONE FCC
Role
alias
Source
TCMBank
Preferred
No
Name
METHYL N-HEPTYL KETONE
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL N-HEPTYL KETONE
Role
alias
Source
TCMBank
Preferred
No
Name
METHYL N-HEPTYL KETONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00009553
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl heptyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl heptyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl heptyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-001-787-669
Role
alias
Source
TCMBank
Preferred
No
Name
N0293
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00357115-01
Role
alias
Source
TCMBank
Preferred
No
Name
NE10665
Role
alias
Source
TCMBank
Preferred
No
Name
NONANONE-2
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-14760
Role
alias
Source
TCMBank
Preferred
No
Name
Nonan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
Nonan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonanone
Role
alias
Source
TCMBank
Preferred
No
Name
RL05133
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-025712
Role
alias
Source
TCMBank
Preferred
No
Name
SBB061540
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL103970
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL4089642
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL626185
Role
alias
Source
TCMBank
Preferred
No
Name
ST51047545
Role
alias
Source
TCMBank
Preferred
No
Name
STL146543
Role
alias
Source
TCMBank
Preferred
No
Name
TR-025712
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0044632
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_303845
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-ZE5K73YN2Z
Role
alias
Source
TCMBank
Preferred
No
Name
VKCYHJWLYTUGCC-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
W278505_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W278513_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 7V1
Role
alias
Source
TCMBank
Preferred
No
Name
ZE5K73YN2Z
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1653216
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Nonanone
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Nonanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-C7H15COCH3
Role
alias
Source
TCMBank
Preferred
No
Name
n-HEPTYL METHYL KETONE
Role
alias
Source
TCMBank
Preferred
No
Name
鱼腥草;丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Houttuynia cordata;Eugenia caryopyhllata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64);17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal;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
Name
茵陈蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN CHEN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CapiIIary Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.beta.-Nonanone108731_ALDRICH2- Nonanone2-Nonanone (natural)2-Nonanone, >=99%2-Nonanone, >=99%, FCC, FG2-Nonanone, analytical standard2-Nonanone, natural, >=97%, FCC, FG30642-09-252000_FLUKA63969_FLUKA821-55-6A840259AC1L217XAC1Q2VVNACMC-209pnbAK325631AKOS005720803AN-20502ANW-37509AS-10570BBL011435BB_SC-6918BG00600425BRN 1743645CAS-821-55-6CHEBI:77927CHEMBL2228473CTK1C0274DSSTox_CID_2125DSSTox_GSID_22125DTXSID2022125EINECS 212-480-0EN300-19772FEMA No. 2785FT-0658401Heptyl methyl ketoneI14-4192InChI=1/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2HKB-25771KS-000011E9KSC220E7JKetone, heptyl methylLMFA12000052LS-2987MCULE-9635928766METHYL HEPTYL KETONE FCCMETHYL N-HEPTYL KETONEMFCD00009553Methyl heptyl ketoneMolPort-001-787-669N0293NCGC00357115-01NE10665NONANONE-2NSC-14760Nonan-2-oneNonanoneRL05133RTR-025712SBB061540SCHEMBL103970SCHEMBL4089642SCHEMBL626185ST51047545STL146543TR-025712TRA0044632Tox21_303845UNII-ZE5K73YN2ZVKCYHJWLYTUGCC-UHFFFAOYSA-NW278505_ALDRICHW278513_ALDRICHWLN: 7V1ZE5K73YN2ZZINC1653216beta-Nonanonen-C7H15COCH3n-HEPTYL METHYL KETONE鱼腥草;丁香Houttuynia cordata;Eugenia caryopyhllata2.清热药(64-64);17.温里药(11-13)heat-clearing medicinal;interior-warming medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal茵陈蒿YIN CHEN HAOCapiIIary Wormwood
Cross References
Trusted external identifiers retained for this final record.
Cas
821-55-6
Herb
HBIN006133
Npass
NPC222997
Tcmid
1567833295
Tcmsp
MOL000918
Sym Map
SMIT01538SMIT03415
Tcm Id
8549
Pub Chem
13187
Tcmbank
TCMBANKIN019349TCMBANKIN055471TCMBANKIN056779
Etcm Ingredient
2-Nonanone
Itcmdb Generated
ITX-INGREDIENT-E9613CA2A407ITX-INGREDIENT-A40CE565431FITX-INGREDIENT-0F79CB18AC88
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52192
Jx
2.80364
Jy
2.84998
Bic
0.75917
Cic
0.8
Phi
6.56142
Sic
0.75917
Log D
2.843
Sc 0
10
Sc 1
9
Sc 2
9
Alog P
2.843
Chi 0
7.81999
Chi 1
4.77005
Chi 2
3.59673
In Ch I
InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3
Mol Wt
142.242
Pmi X
10.1313
Cas Id
821-55-6
Energy
0.34
Sc 3 C
1
Sc 3 P
7
Smiles
CCCCCCCC(=O)C
Zagreb
36
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
1.88502
Chi V 0
7.15088
Chi V 1
4.26478
Chi V 2
2.86622
C Count
9
Kappa 1
10
Kappa 2
7.11111
Kappa 3
9.14285
Mol Log P
2.935900000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
43.826
Chi 3 Ch
0
Dipole X
-3.20631
Dipole Y
-0.43469
Dipole Z
-0.00054
Iac Mean
1.10778
In Ch Ikey
VKCYHJWLYTUGCC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
8.506501834
Suppress
1
Tcm Name
鱼腥草;丁香
Admet Bbb
0.451
Chi V 3 C
0.14433
Chi V 3 P
1.63239
Es Sum D O
10.476
Es Sum T N
0
E Adj Equ
61.9006
E Adj Mag
75.0586
Hba Count
1
Hbd Count
0
Iac Total
31.018
Jurs Rasa
0.87993
Jurs Rncg
0.47366
Jurs Rncs
19.59
Jurs Rpcg
0.95727
Jurs Rpcs
7.16742
Jurs Rpsa
0.12006
Jurs Sasa
344.474
Jurs Tasa
303.115
Jurs Tpsa
41.3584
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
48.7214
Shadow Xz
38.3218
Shadow Yz
13.286
Shadow Nu
3.97711
Tcm Name2
YIN CHEN HAO
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/2-nonanone.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
3.23563
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
9.67
Kappa 2 Am
6.78534
Kappa 3 Am
8.81992
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
0.33
Es Sum S Ch3
3.865
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-273.948
Jurs Dpsa 3
25.3901
Jurs Fnsa 1
0.89763
Jurs Fnsa 2
-0.56852
Jurs Fnsa 3
-0.07043
Jurs Fpsa 1
0.10236
Jurs Fpsa 2
0.01383
Jurs Fpsa 3
0.00327
Jurs Pnsa 1
309.211
Jurs Pnsa 2
-195.838
Jurs Pnsa 3
-24.2612
Jurs Ppsa 1
35.2628
Jurs Ppsa 3
1.12887
Jurs Wnsa 1
106.515
Jurs Wnsa 2
-67.4612
Jurs Wnsa 3
-8.35735
Jurs Wpsa 1
12.1471
Jurs Wpsa 3
0.38886
Num Pi Bonds
0
Tcm Name En
Houttuynia cordata;Eugenia caryopyhllata
Level1 Name
2.清热药(64-64);17.温里药(11-13)
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
6.994
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
2.843
Admet Ext Ppb
-1.33548
Drug Likeness
0.521
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
18
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
3.0551
Shadow Xyfrac
0.683
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.74074
Strain Energy
1.09
Es Count Ss Ch2
6
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
142.136
Molecular Sasa
362.077
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.5238
Shadow Ylength
5.27469
Shadow Zlength
3.40039
Level1 Name En
heat-clearing medicinal;interior-warming medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCC(=O)C
Molecular Savol
309.116
Molecule Weight
142.24|142.27
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.12941
Admet Solubility
-2.551
Canonical Smiles
CCCCCCCC(=O)C
Herb Alias Names
Nonan-2-one821-55-6Heptyl methyl ketoneMethyl heptyl ketonebeta-NonanoneKetone, heptyl methylMETHYL N-HEPTYL KETONE2-Nonanone (natural)FEMA No. 2785
Minimized Energy
-0.75
Molecular Weight
142.140
Molecular Volume
144.74
Molecular Weight
142.24
Molecule Formula
C9H18O
Num Macro Chains
0
Molecular Formula
C9H18O
Molecular Formula
C9H18O
Molecular Formula
C9H18O
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1538.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.962
Admet Ext Hepatotoxic
-9.57121
Admet Unknown Alog P98
0
Molecular Surface Area
190.64
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
0.12
Admet Ext Ppb Applicability#Md
9.13743
Fda Maximum Daily Dose (Fdamdd)
0.033
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.8851
Admet Ext Ppb Applicability#Mdpvalue
0.994165
Molecular Fractional Polar Surface Area
0.089
Admet Ext Hepatotoxic Applicability#Md
9.19625
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.137753
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.360914
Quantitative Estimate Of Drug Likeness（Qed）
0.521