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Herb: 12Ingredient: 1Target: 2Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1894
- Core Entity Id
- 5292
- Source Entity Count
- 1
- Preferred Name
- 2-heptanone
- Name En
- Pubchem Id
- 6992611
- Smiles Canonical
- CCCCCC(C)=O
- Molecular Formula
- C7H14O
- Molecular Weight
- 114.1880
- Inchikey
- CATSNJVOTSVZJV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
- Isomeric Smiles
- CCCCCC(=O)C
- Cas Id
- 110-43-0
- Ob Score
- 24.3840
- Mol Logp
- 1.9475
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5120
- Polar Surface Area
- 17.0700
- Molecular Volume
- 114.5600
- Alogp
- 1.9310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R)-Heptan-2-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R)-Heptan-2-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R)-heptan-2-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-heptan-2-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2r)-heptan-2-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r)-heptan-2-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-Heptanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Heptanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-heptanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-heptanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Eugenia caryopyhllata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-2-heptanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-2-heptanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(-)-2-Heptanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(−)-2-Heptanol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-2-heptanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-Heptan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-Heptan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
07225_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
110-43-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
110-43-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Heptanol, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Heptanol, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
408697_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
6033-24-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6033-24-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Amyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Butylacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butylacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptan-2R-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptan-2R-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl amyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl amyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl n-amyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl n-amyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl pentyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl pentyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Z96RWD50O7
Role
alias
Source
HERB_v2
Preferred
No
Name
Z96RWD50O7
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC01577208
Role
alias
Source
TCMBank
Preferred
No
Name
n-Amyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Amyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Pentyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Pentyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
Methyl-N-Pentyl Ketone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl-n-pentyl ketone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
DING XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CIove
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
heptan-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(2R)-Heptan-2-Ol丁香Eugenia caryopyhllata(-)-2-heptanol(R)-(-)-2-Heptanol(R)-(−)-2-Heptanol(R)-2-heptanol(R)-Heptan-2-ol07225_FLUKA110-43-02-Heptanol, (R)-408697_ALDRICH6033-24-5Amyl methyl ketoneButylacetoneHeptan-2-oneHeptan-2R-olMethyl amyl ketoneMethyl n-amyl ketoneMethyl pentyl ketoneZ96RWD50O7ZINC01577208n-Amyl methyl ketonen-Pentyl methyl ketone17.温里药(11-13)interior-warming medicinalMethyl-N-Pentyl KetoneDING XIANGCIove
Cross References
Trusted external identifiers retained for this final record.
Cas
110-43-0
Herb
HBIN005662HBIN006546HBIN029093HBIN035333
Npass
NPC151759NPC66624
Tcmid
14660230753363733638
Tcmsp
MOL000703MOL002478
Sym Map
SMIT00069SMIT04703SMIT16696
Tcm Id
8641
Pub Chem
69926118051
Tcmbank
TCMBANKIN012535TCMBANKIN024714TCMBANKIN010433TCMBANKIN060839
Etcm Ingredient
(2R)-heptan-2-ol
Itcmdb Generated
ITX-INGREDIENT-73E5DA22C581ITX-INGREDIENT-B0736B86C4CCITX-INGREDIENT-25005F0ACFF8
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.75
Jx
2.77471
Jy
2.83788
Bic
0.91666
Cic
0.25
Phi
4.6211
Sic
0.91666
Log D
1.931
Sc 0
8
Sc 1
7
Sc 2
7
Type
Other ingredients
Alog P
1.931
Chi 0
6.40577
Chi 1
3.77005
Chi 2
2.88962
In Ch I
InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m1/s1
Mol Wt
114.188116.204
Pmi X
9.0675
Cas Id
110-43-0
Energy
0.56
Sc 3 C
1
Sc 3 P
5
Smiles
C([H])([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]CCCCCC(C)O
Zagreb
28
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
1.38502
Chi V 0
5.73667
Chi V 1
3.26478
Chi V 2
2.15912
C Count
7
Kappa 1
8
Kappa 2
5.14285
Kappa 3
7.19999
Mol Log P
1.94752.1557
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
34.624
Chi 3 Ch
0
Dipole X
-1.95604
Dipole Y
-0.5842
Dipole Z
-0.00058
Iac Mean
1.14332
In Ch Ikey
CATSNJVOTSVZJV-UHFFFAOYSA-NCETWDUZRCINIHU-SSDOTTSWSA-N
Is Chiral
0
Ob Score
24.38424.3842835624.38428446.5618256246.562
Suppress
0
Tcm Name
丁香
Admet Bbb
0.169
Chi V 3 C
0.14433
Chi V 3 P
1.13239
Es Sum D O
10.318
Es Sum T N
0
E Adj Equ
42.2929
E Adj Mag
53.303
Hba Count
1
Hbd Count
0
Iac Total
25.153
Jurs Rasa
0.85823
Jurs Rncg
0.56952
Jurs Rncs
23.6767
Jurs Rpcg
0.95727
Jurs Rpcs
7.16743
Jurs Rpsa
0.14176
Jurs Sasa
293.243
Jurs Tasa
251.67
Jurs Tpsa
41.5727
Num Atoms
8
Num Bonds
7
Num Rings
0
Shadow Xy
39.1911
Shadow Xz
30.6145
Shadow Yz
13.2344
Shadow Nu
3.23893
Tcm Name2
DING XIANG
V Adj Equ
48.5042
V Adj Mag
53.303
Mol2 Path
/TCM_database/17.温里药(11-13)/丁香/structure/3D/2-Heptanone.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.0414
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
7.67
Kappa 2 Am
4.81992
Kappa 3 Am
6.88413
Num Hdonors
01
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
0.318
Es Sum S Ch3
3.787
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-221.751
Jurs Dpsa 3
22.6747
Jurs Fnsa 1
0.8781
Jurs Fnsa 2
-0.46254
Jurs Fnsa 3
-0.07347
Jurs Fpsa 1
0.12189
Jurs Fpsa 2
0.01647
Jurs Fpsa 3
0.00385
Jurs Pnsa 1
257.497
Jurs Pnsa 2
-135.635
Jurs Pnsa 3
-21.543
Jurs Ppsa 1
35.7459
Jurs Ppsa 3
1.13166
Jurs Wnsa 1
75.5092
Jurs Wnsa 2
-39.7741
Jurs Wnsa 3
-6.31734
Jurs Wpsa 1
10.4822
Jurs Wpsa 3
0.33185
Num Pi Bonds
0
Tcm Name En
Eugenia caryopyhllata
Level1 Name
17.温里药(11-13)
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
4.242
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
1.931
Admet Ext Ppb
-2.26025
Drug Likeness
0.5120.556
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
14
Num Ring Bonds
0
Organic Count
8
Rad Of Gyration
2.33279
Shadow Xyfrac
0.67724
Shadow Xzfrac
0.81746
Shadow Yzfrac
0.74074
Strain Energy
1.09
Es Count Ss Ch2
4
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
114.104
Molecular Sasa
312.517
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.0136
Shadow Ylength
5.25421
Shadow Zlength
3.40039
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCCC(=O)CCCCCC[C@@H](C)O
Molecular Savol
268.093
Molecule Weight
114.21116.23
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.64137
Admet Solubility
-1.804
Canonical Smiles
CCCCCC(=O)CCCCCCC(C)O
Herb Alias Names
Heptan-2-one110-43-0Methyl pentyl ketoneButylacetoneAmyl methyl ketoneMethyl amyl ketoneMethyl n-amyl ketonen-Amyl methyl ketonen-Pentyl methyl ketone
Minimized Energy
-0.53
Molecular Weight
116.120
Molecular Volume
114.56
Molecular Weight
114.185114.19
Molecule Formula
C7H14O
Num Macro Chains
0
Molecular Formula
C7H16O
Molecular Formula
C7H14O
Molecular Formula
C7H14OC7H16O
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.907
Admet Ext Hepatotoxic
-8.64496
Admet Unknown Alog P98
0
Molecular Surface Area
155.8
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.139
Admet Ext Ppb Applicability#Md
9.1761
Fda Maximum Daily Dose (Fdamdd)
0.020
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.44745
Admet Ext Ppb Applicability#Mdpvalue
0.993175
Molecular Fractional Polar Surface Area
0.109
Admet Ext Hepatotoxic Applicability#Md
9.33843
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.242573
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.296746
Quantitative Estimate Of Drug Likeness（Qed）
0.556