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Herb: 7Ingredient: 1Target: 10Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7236
- Core Entity Id
- 11225
- Source Entity Count
- 1
- Preferred Name
- Gamma-decalactone
- Name En
- Pubchem Id
- 12813
- Smiles Canonical
- CCCCCCC1CCC(=O)O1
- Molecular Formula
- C10H18O2
- Molecular Weight
- 170.2520
- Inchikey
- IFYYFLINQYPWGJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3
- Isomeric Smiles
- CCCCCCC1CCC(=O)O1
- Cas Id
- 706-14-9
- Ob Score
- 19.7097
- Mol Logp
- 2.6624
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4680
- Polar Surface Area
- 26.3000
- Molecular Volume
- 159.1500
- Alogp
- 3.0020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(5S)-5-Hexyloxolan-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gamma-Decanolactone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(5S)-5-Hexyloxolan-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(5S)-5-hexyloxolan-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5s)-5-hexyloxolan-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(5s)-5-hexyloxolan-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gamma-Decanolactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gamma-decalactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gamma-decalactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gamma-decanolactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gamma-decanolactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gamma-Decanolactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Γ-Decanolactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
γ-Decanolactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
γ-Decanolactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
杏仁; 南鹤虱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XING REN; NAN HE SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Apricot Seed Wild Carrot Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5S)-5-hexyl-2-oxolanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5S)-5-hexyl-2-oxolanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-.gamma.-decalactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-.gamma.-decalactone
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-5-hexyldihydrofuran-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5-hexyldihydrofuran-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-gamma-Decalactone
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-gamma-Decalactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
.gamma.-Decalactone
Role
alias
Source
HERB_v2
Preferred
No
Name
.gamma.-Decalactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
107797-27-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
107797-27-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2(3H)-Furanone, 5-hexyldihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(3H)-Furanone, 5-hexyldihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Decanolide
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Decanolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hexyldihydro-2(3H)-furanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hexyldihydro-2(3H)-furanone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hexyldihydrofuran-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hexyldihydrofuran-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hexyloxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hexyloxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
706-14-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
706-14-9
Role
alias
Source
HERB_v2
Preferred
No
Name
A836936
Role
alias
Source
HERB_v2
Preferred
No
Name
A836936
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-236139
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-236139
Role
alias
Source
HERB_v2
Preferred
No
Name
Decan-4-olide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decan-4-olide
Role
alias
Source
HERB_v2
Preferred
No
Name
IFYYFLINQYPWGJ-VIFPVBQESA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
IFYYFLINQYPWGJ-VIFPVBQESA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL9392299
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL9392299
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Decanolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
gamma-Decanolactone
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5S)-5-Hexyloxolan-2-OneGamma-DecanolactoneΓ-Decanolactone杏仁; 南鹤虱XING REN; NAN HE SHIApricot Seed Wild Carrot Fruit(5S)-5-hexyl-2-oxolanone(R)-.gamma.-decalactone(S)-5-hexyldihydrofuran-2(3H)-one(S)-gamma-Decalactone.gamma.-Decalactone107797-27-32(3H)-Furanone, 5-hexyldihydro-4-Decanolide5-Hexyldihydro-2(3H)-furanone5-hexyldihydrofuran-2(3H)-one5-hexyloxolan-2-one706-14-9A836936DB-236139Decan-4-olideIFYYFLINQYPWGJ-VIFPVBQESA-NSCHEMBL9392299
Cross References
Trusted external identifiers retained for this final record.
Cas
706-14-9
Herb
HBIN011929HBIN027120HBIN027121HBIN049115HBIN049116
Npass
NPC52309NPC52700NPC80475
Tcmid
25961363444834
Tcmsp
MOL004725
Sym Map
SMIT06586SMIT14926SMIT24047
Tcm Id
14915149162006922678
Pub Chem
128137057904
Tcmbank
TCMBANKIN039754TCMBANKIN055634TCMBANKIN060921
Etcm Ingredient
γ-Decanolactone
Itcmdb Generated
ITX-INGREDIENT-1F208F0FDD1CITX-INGREDIENT-AFE7EC241819ITX-INGREDIENT-C8884ED7327EITX-INGREDIENT-DCCA01D1D6E3ITX-INGREDIENT-FBD57C98BA6F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02205
Jx
1.906
Jy
1.98592
Bic
0.81667
Cic
0.5629
Phi
4.29635
Sic
0.84298
Log D
3.002
Sc 0
12
Sc 1
12
Sc 2
14
Type
Other ingredients
Alog P
3.002
Chi 0
8.81155
Chi 1
5.82569
Chi 2
4.63358
In Ch I
InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3/t9-/m0/s1
Mol Wt
170.252
Pmi X
13.5673
Cas Id
706-14-9
Energy
16.01
Sc 3 C
2
Sc 3 P
15
Smiles
CCCCCCC1CCC(=O)O1O=C1C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O1
Zagreb
52
Chi 3 C
0.49279
Chi 3 P
3.26934
Chi V 0
7.84359
Chi V 1
5.0211
Chi V 2
3.49987
Kappa 1
10.0833
Kappa 2
5.61224
Kappa 3
4
Mol Log P
2.662400000000001
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
47.654
Chi 3 Ch
0
Dipole X
4.58873
Dipole Y
2.234
Dipole Z
-0.29939
Iac Mean
1.23095
In Ch Ikey
IFYYFLINQYPWGJ-UHFFFAOYSA-NIFYYFLINQYPWGJ-VIFPVBQESA-N
Is Chiral
0
Ob Score
19.70969919.7096993719.71
Suppress
0
Tcm Name
杏仁杏仁;
南鹤虱
Admet Bbb
0.359
Chi V 3 C
0.17677
Chi V 3 P
2.3482
Es Sum D O
10.72
Es Sum T N
0
E Adj Equ
102.337
E Adj Mag
134.606
Hba Count
2
Hbd Count
0
Iac Total
36.9288
Jurs Rasa
0.7745
Jurs Rncg
0.34692
Jurs Rncs
7.2856
Jurs Rpcg
0.71532
Jurs Rpcs
7.08353
Jurs Rpsa
0.22549
Jurs Sasa
368.916
Jurs Tasa
285.726
Jurs Tpsa
83.1905
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
52.5376
Shadow Xz
43.5353
Shadow Yz
16.3918
Shadow Nu
3.42451
Tcm Name2
XING RENXING REN;
NAN HE SHI
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/2015.mol2/TCM_database/2007_3d_all/04835.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
5.11243
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
5.102
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.71598
Kappa 2 Am
5.30632
Kappa 3 Am
3.73916
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
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
-0.005
Es Sum S Ch3
2.203
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-245.255
Jurs Dpsa 3
36.8553
Jurs Fnsa 1
0.83239
Jurs Fnsa 2
-0.75012
Jurs Fnsa 3
-0.08679
Jurs Fpsa 1
0.1676
Jurs Fpsa 2
0.06118
Jurs Fpsa 3
0.01311
Jurs Pnsa 1
307.085
Jurs Pnsa 2
-276.731
Jurs Pnsa 3
-32.0162
Jurs Ppsa 1
61.8307
Jurs Ppsa 3
4.83916
Jurs Wnsa 1
113.289
Jurs Wnsa 2
-102.09
Jurs Wnsa 3
-11.8113
Jurs Wpsa 1
22.8103
Jurs Wpsa 3
1.78524
Num Pi Bonds
0
Tcm Name En
Apricot SeedApricot Seed
Wild Carrot Fruit
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
7.732
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.244
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.002
Admet Ext Ppb
0.501919
Drug Likeness
0.468
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
1
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
2
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
5
Organic Count
12
Rad Of Gyration
2.55023
Shadow Xyfrac
0.66391
Shadow Xzfrac
0.74983
Shadow Yzfrac
0.70935
Strain Energy
5.7
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
170.131
Molecular Sasa
379.747
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1006
Shadow Ylength
5.61203
Shadow Zlength
4.11755
Admet Bbb Level
1
Isomeric Smiles
CCCCCCC1CCC(=O)O1CCCCCC[C@H]1CCC(=O)O1
Molecular Savol
325.315
Molecule Weight
170.28
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.95424
Admet Solubility
-3.103
Canonical Smiles
CCCCCCC1CCC(=O)O1
Herb Alias Names
(S)-gamma-Decalactone107797-27-3(R)-.gamma.-decalactone(5S)-5-hexyl-2-oxolanoneSCHEMBL9392299IFYYFLINQYPWGJ-VIFPVBQESA-N(S)-5-hexyldihydrofuran-2(3H)-oneDB-236139A836936
Minimized Energy
10.31
Molecular Weight
170.130
Molecular Volume
159.15
Molecular Weight
170.249170.25
Molecule Formula
C10H18O2
Num Macro Chains
0
Molecular Formula
C10H18O2
Molecular Formula
C10H18O2
Molecular Formula
C10H18O2
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.758
Admet Ext Hepatotoxic
-15.2597
Admet Unknown Alog P98
0
Molecular Surface Area
196.22
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
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.13
Admet Ext Ppb Applicability#Md
10.7534
Fda Maximum Daily Dose (Fdamdd)
0.858
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.26965
Admet Ext Ppb Applicability#Mdpvalue
0.614716
Molecular Fractional Polar Surface Area
0.134
Admet Ext Hepatotoxic Applicability#Md
7.26853
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.296959
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.987049
Quantitative Estimate Of Drug Likeness（Qed）
0.468