Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 11Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19669
- Core Entity Id
- 25044
- Source Entity Count
- 1
- Preferred Name
- (s)-4-nonanolide
- Name En
- Pubchem Id
- 441574
- Smiles Canonical
- CCCCCC1CCC(=O)O1
- Molecular Formula
- C9H16O2
- Molecular Weight
- 156.2250
- Inchikey
- OALYTRUKMRCXNH-QMMMGPOBSA-N
- Inchi
- InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3
- Isomeric Smiles
- CCCCCC1CCC(=O)O1
- Cas Id
- Ob Score
- 61.8358
- Mol Logp
- 2.2723
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4610
- Polar Surface Area
- 26.3000
- Molecular Volume
- 143.0300
- Alogp
- 2.5460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(S)-4-Nonanolide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gamma-Nonalactone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(S)-4-Nonanolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(S)-4-Nonanolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(s)-4-nonanolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(s)-4-nonanolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gamma-Nonalactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gamma-nonalactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gamma-nonalactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gamma-nonanolactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gamma-nonanolactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
γ-Nonalactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
椰子瓤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE ZI RANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coconut Albumen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5S)-5-amyltetrahydrofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5S)-5-pentyl-2-oxolanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5S)-5-pentyl-2-oxolanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S)-5-pentyl-2-oxolanone
Role
alias
Source
SymMap_v2
Preferred
No
Name
(5S)-5-pentyl-2-tetrahydrofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
(5S)-5-pentyloxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5S)-5-pentyloxolan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5S)-5-pentyloxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S)-5-pentyloxolan-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(5S)-5-pentyltetrahydrofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5S)-5-pentyltetrahydrofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S)-5-pentyltetrahydrofuran-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(5S)-5-pentyltetrahydrofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5S)-dihydro-5-pentyl-2(3H)-furanone
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-(?)-gamma-Nonalactone
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-4-NONANOLIDE STANDARD FOR GC
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-4-NONANOLIDE STANDARD FOR GC
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-4-Nonanolide
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-5-Pentyldihydrofuran-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5-Pentyldihydrofuran-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Dihydro-5-pentyl-2(3H)-furanone
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-Dihydro-5-pentyl-2(3H)-furanone
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-gamma-Pentyl-gamma-butyrolactone
Role
alias
Source
TCMBank
Preferred
No
Name
104-61-0
Role
alias
Source
TCMBank
Preferred
No
Name
104-61-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
104-61-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2(3H)-Furanone, dihydro-5-pentyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(3H)-Furanone, dihydro-5-pentyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-pentyldihydrofuran-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-pentyldihydrofuran-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-pentyloxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-pentyloxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
63357-97-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
63357-97-1
Role
alias
Source
HERB_v2
Preferred
No
Name
63357-97-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
74314_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
A-Pentyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
A-butyrolactone
Role
alias
Source
SymMap_v2
Preferred
No
Name
A801013
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L9BCA
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L9BCA
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9BCA
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015915501
Role
alias
Source
SymMap_v2
Preferred
No
Name
C08501
Role
alias
Source
TCMBank
Preferred
No
Name
C08501
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:10575
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cocos aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Cocos aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydro-5-pentyl-2(3H)-furanone
Role
alias
Source
TCMBank
Preferred
No
Name
Gamma Nonalactone(C-18)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Gamma-nonalactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gamma-nonalactone
Role
alias
Source
HERB_v2
Preferred
No
Name
I14-6120
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD01863094
Role
alias
Source
SymMap_v2
Preferred
No
Name
Nat. Gamma Nonalactone
Role
alias
Source
SymMap_v2
Preferred
No
Name
Nonan-1,4-olide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonan-1,4-olide
Role
alias
Source
HERB_v2
Preferred
No
Name
Prunolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prunolide
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1358227
Role
alias
Source
SymMap_v2
Preferred
No
Name
SureCN1358227
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-I1XGH66S8P component OALYTRUKMRCXNH-QMMMGPOBSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC3875730
Role
alias
Source
SymMap_v2
Preferred
No
Name
delta-n-Amylbutyrolactone
Role
alias
Source
HERB_v2
Preferred
No
Name
delta-n-Amylbutyrolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
g-Nonalactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
g-Nonalactone
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Nonalactone
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Nonanolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
gamma-Nonanolactone
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Nonanolide
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Nonanolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
gama-Nonalactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Coconut AIbumen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2(3H)-Furanone,dihydro-5-pentyl
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
白前
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cynanchum stauntonii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Gamma-NonalactoneGamma-nonanolactoneγ-Nonalactone椰子瓤YE ZI RANGCoconut Albumen(5S)-5-amyltetrahydrofuran-2-one(5S)-5-pentyl-2-oxolanone(5S)-5-pentyl-2-tetrahydrofuranone(5S)-5-pentyloxolan-2-one(5S)-5-pentyltetrahydrofuran-2-one(5S)-dihydro-5-pentyl-2(3H)-furanone(S)-(S)-(?)-gamma-Nonalactone(S)-4-NONANOLIDE STANDARD FOR GC(S)-5-Pentyldihydrofuran-2(3H)-one(S)-Dihydro-5-pentyl-2(3H)-furanone(S)-gamma-Pentyl-gamma-butyrolactone104-61-02(3H)-Furanone, dihydro-5-pentyl-5-pentyldihydrofuran-2(3H)-one5-pentyloxolan-2-one63357-97-174314_FLUKAA-Pentyl-A-butyrolactoneA801013AC1L9BCAAKOS015915501C08501CHEBI:10575Cocos aldehydeDihydro-5-pentyl-2(3H)-furanoneGamma Nonalactone(C-18)I14-6120MFCD01863094Nat. Gamma NonalactoneNonan-1,4-olidePrunolideSCHEMBL1358227SureCN1358227UNII-I1XGH66S8P component OALYTRUKMRCXNH-QMMMGPOBSA-NZINC3875730delta-n-Amylbutyrolactoneg-Nonalactonegamma-Nonanolidegama-NonalactoneCoconut AIbumen2(3H)-Furanone,dihydro-5-pentyl白前Cynanchum stauntonii9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
104-61-0
Herb
HBIN027083HBIN027154HBIN042712HBIN049155
Npass
NPC105329NPC305182NPC75263
Tcmid
15671248763171639279
Tcmsp
MOL008120
Sym Map
SMIT02327SMIT09448
Tcm Id
4186
Pub Chem
4415747710559675
Tcmbank
TCMBANKIN025031TCMBANKIN026812TCMBANKIN060895TCMBANKIN042780TCMBANKIN036185
Etcm Ingredient
gama-Nonalactone2(3H)-Furanone,dihydro-5-pentyl
Itcmdb Generated
ITX-INGREDIENT-4E69FC6DD565ITX-INGREDIENT-6F8289D49D8FITX-INGREDIENT-5298C5C7CBD9ITX-INGREDIENT-CF3150218D6C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09579
Jx
1.96677
Jy
2.05848
Bic
0.86355
Cic
0.36363
Phi
3.56588
Sic
0.89488
Log D
2.546
Sc 0
11
Sc 1
11
Sc 2
13
Type
Other ingredients
Alog P
2.546
Chi 0
8.10444
Chi 1
5.32569
Chi 2
4.28003
In Ch I
InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3/t8-/m0/s1
Mol Wt
156.225
Pmi X
12.6987
Energy
15.83
Sc 3 C
2
Sc 3 P
14
Smiles
CCCCCC1CCC(=O)O1
Zagreb
48
37 Flag
37
Chi 3 C
0.49279
Chi 3 P
3.01934
Chi V 0
7.13648
Chi V 1
4.5211
Chi V 2
3.14632
C Count
9
Kappa 1
9.0909
Kappa 2
4.79289
Kappa 3
3.2653
Mol Log P
2.2723
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
43.053
Chi 3 Ch
0
Dipole X
-3.92951
Dipole Y
0.23269
Dipole Z
-0.33957
Iac Mean
1.2538
In Ch Ikey
OALYTRUKMRCXNH-QMMMGPOBSA-NOALYTRUKMRCXNH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
61.83580261.835802361.836
Suppress
0
Tcm Name
椰子瓤
Admet Bbb
0.218
Chi V 3 C
0.17677
Chi V 3 P
2.0982
Es Sum D O
10.663
Es Sum T N
0
E Adj Equ
90.8347
E Adj Mag
122.211
Hba Count
2
Hbd Count
0
Iac Total
33.8526
Jurs Rasa
0.75119
Jurs Rncg
0.36873
Jurs Rncs
7.74363
Jurs Rpcg
0.71532
Jurs Rpcs
6.91077
Jurs Rpsa
0.2488
Jurs Sasa
338.562
Jurs Tasa
254.327
Jurs Tpsa
84.2348
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
47.8046
Shadow Xz
39.4582
Shadow Yz
16.1771
Shadow Nu
3.1486
Tcm Name2
YE ZI RANG
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2007_3d_all/15680.mol2
Reference
658, 1521
Chi V 3 Ch
0
Dipole Mag
3.95101
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
5.068
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.72407
Kappa 2 Am
4.49615
Kappa 3 Am
3.01775
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
-0.008
Es Sum S Ch3
2.181
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-217.799
Jurs Dpsa 3
35.4552
Jurs Fnsa 1
0.82165
Jurs Fnsa 2
-0.69664
Jurs Fnsa 3
-0.09084
Jurs Fpsa 1
0.17834
Jurs Fpsa 2
0.06511
Jurs Fpsa 3
0.01388
Jurs Pnsa 1
278.18
Jurs Pnsa 2
-235.855
Jurs Pnsa 3
-30.7533
Jurs Ppsa 1
60.3815
Jurs Ppsa 3
4.7019
Jurs Wnsa 1
94.1812
Jurs Wnsa 2
-79.8516
Jurs Wnsa 3
-10.4119
Jurs Wpsa 1
20.4429
Jurs Wpsa 3
1.59188
Num Pi Bonds
0
Tcm Name En
Coconut Albumen
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)
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
6.349
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
2.546
Admet Ext Ppb
0.12877
Drug Likeness
0.461
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
16
Num Ring Bonds
5
Organic Count
11
Rad Of Gyration
2.22083
Shadow Xyfrac
0.67197
Shadow Xzfrac
0.74652
Shadow Yzfrac
0.71598
Strain Energy
5.7
Es Count Ss Ch2
6
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
156.115
Molecular Sasa
354.967
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9005
Shadow Ylength
5.51452
Shadow Zlength
4.09721
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCCC1CCC(=O)O1CCCCC[C@H]1CCC(=O)O1
Molecular Savol
304.803
Molecule Weight
156.223156.25
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.33278
Admet Solubility
-2.739
Canonical Smiles
CCCCCC1CCC(=O)O1
Herb Alias Names
104-61-0gamma-Nonanolactone5-pentyldihydrofuran-2(3H)-one5-pentyloxolan-2-one2(3H)-Furanone, dihydro-5-pentyl-Prunolidegamma-NonanolideNonan-1,4-olideCocos aldehyde
Minimized Energy
10.13
Molecular Weight
156.120
Molecular Volume
143.03
Molecular Weight
156.22156.22 g/mol
Molecule Formula
C9H16O2
Num Macro Chains
0
Molecular Formula
C9H16O2
Molecular Formula
C9H16O2
Molecular Formula
C9H16O2
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.233
Admet Ext Hepatotoxic
-15.5153
Admet Unknown Alog P98
0
Molecular Surface Area
178.8
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
0.139
Admet Ext Ppb Applicability#Md
10.7779
Fda Maximum Daily Dose (Fdamdd)
0.050
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.0581
Admet Ext Ppb Applicability#Mdpvalue
0.602239
Molecular Fractional Polar Surface Area
0.147
Admet Ext Hepatotoxic Applicability#Md
7.23371
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.369684
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.988627
Quantitative Estimate Of Drug Likeness（Qed）
0.460