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Herb: 5Ingredient: 1Target: 11Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37339
- Core Entity Id
- 44709
- Source Entity Count
- 1
- Preferred Name
- Gamma-undecalactone
- Name En
- Pubchem Id
- 7714
- Smiles Canonical
- CCCCCCC[C@H]1CCC(=O)O1
- Molecular Formula
- C11H20O2
- Molecular Weight
- 184.2790
- Inchikey
- PHXATPHONSXBIL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3
- Isomeric Smiles
- CCCCCCCC1CCC(=O)O1
- Cas Id
- 104-67-6
- Ob Score
- 49.1157
- Mol Logp
- 3.0525
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4680
- Polar Surface Area
- 26.3000
- Molecular Volume
- 174.2400
- Alogp
- 3.4580
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gamma-Undecalactone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gamma-Undecalactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gamma-undecalactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gamma-undecalactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gamma-Undecalactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Γ-Undecalactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
γ-Undecalactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
γ-undecalactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
柴胡(北柴胡)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
TAO; CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Peach ; Chinese Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
104-67-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
104-67-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2(3H)-Furanone, 5-heptyldihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(3H)-Furanone, 5-heptyldihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Undecanolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Undecanolide
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Heptyldihydrofuran-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Heptyldihydrofuran-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-heptyloxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-heptyloxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Peach aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Peach aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Persicol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Persicol
Role
alias
Source
HERB_v2
Preferred
No
Name
Undecan-4-olide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Undecan-4-olide
Role
alias
Source
HERB_v2
Preferred
No
Name
Undecanoic gamma-lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Undecanoic gamma-lactone
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Γ-Undecalactone柴胡(北柴胡)CHAI HUTAO; CHAI HUChinese ThorowaxPeach ; Chinese Thorowax104-67-62(3H)-Furanone, 5-heptyldihydro-4-Undecanolide5-Heptyldihydrofuran-2(3H)-one5-heptyloxolan-2-onePeach aldehydePersicolUndecan-4-olideUndecanoic gamma-lactone
Cross References
Trusted external identifiers retained for this final record.
Cas
104-67-6
Herb
HBIN027168HBIN049174
Npass
NPC145045NPC237102
Tcmid
222013217236345
Tcmsp
MOL004610
Sym Map
SMIT06500SMIT18128
Pub Chem
7714
Tcmbank
TCMBANKIN039651TCMBANKIN057515TCMBANKIN060941
Etcm Ingredient
γ-Undecalactone
Itcmdb Generated
ITX-INGREDIENT-0F5A6BD7D81AITX-INGREDIENT-398F181980F1ITX-INGREDIENT-A8C99D906BC3ITX-INGREDIENT-B860854DF1AA
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9312
Jx
1.85637
Jy
1.92682
Bic
0.76988
Cic
0.76923
Phi
5.0579
Sic
0.79212
Log D
3.458
Sc 0
13
Sc 1
13
Sc 2
15
Type
Other ingredients
Alog P
3.458
Chi 0
9.51866
Chi 1
6.32569
Chi 2
4.98713
In Ch I
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3
Mol Wt
184.279
Pmi X
22.1332
Cas Id
104-67-6
Energy
16.09
Sc 3 C
2
Sc 3 P
16
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])C(=O)O1CCCCCCCC1CCC(=O)O1
Zagreb
56
Chi 3 C
0.49279
Chi 3 P
3.51934
Chi V 0
8.5507
Chi V 1
5.5211
Chi V 2
3.85343
Kappa 1
11.0769
Kappa 2
6.45333
Kappa 3
4.6875
Mol Log P
3.052500000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
52.255
Chi 3 Ch
0
Dipole X
-6.22047
Dipole Y
3.10037
Dipole Z
0.23921
Iac Mean
1.21129
In Ch Ikey
PHXATPHONSXBIL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
49.1156617749.11566249.116
Suppress
0
Tcm Name
柴胡(北柴胡)桃
Admet Bbb
0.5
Chi V 3 C
0.17677
Chi V 3 P
2.5982
Es Sum D O
10.766
Es Sum T N
0
E Adj Equ
114.009
E Adj Mag
147.207
Hba Count
2
Hbd Count
0
Iac Total
39.9727
Jurs Rasa
0.79973
Jurs Rncg
0.32754
Jurs Rncs
5.19415
Jurs Rpcg
0.71532
Jurs Rpcs
6.56523
Jurs Rpsa
0.20026
Jurs Sasa
387.174
Jurs Tasa
309.637
Jurs Tpsa
77.5372
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
56.9074
Shadow Xz
45.5891
Shadow Yz
18.3775
Shadow Nu
3.67719
Tcm Name2
CHAI HUTAO;
CHAI HU
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/8728.mol2/TCM_database/2007_3d_all/22217.mol2
Reference
2, 658
Chi V 3 Ch
0
Dipole Mag
6.9544
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
5.128
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.7092
Kappa 2 Am
6.13984
Kappa 3 Am
4.41483
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
-0.002
Es Sum S Ch3
2.22
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-263.512
Jurs Dpsa 3
36.2174
Jurs Fnsa 1
0.8403
Jurs Fnsa 2
-0.80204
Jurs Fnsa 3
-0.08147
Jurs Fpsa 1
0.15969
Jurs Fpsa 2
0.0583
Jurs Fpsa 3
0.01207
Jurs Pnsa 1
325.343
Jurs Pnsa 2
-310.525
Jurs Pnsa 3
-31.5413
Jurs Ppsa 1
61.8307
Jurs Ppsa 3
4.67616
Jurs Wnsa 1
125.964
Jurs Wnsa 2
-120.227
Jurs Wnsa 3
-12.212
Jurs Wpsa 1
23.9392
Jurs Wpsa 3
1.81048
Num Pi Bonds
0
Tcm Name En
Chinese ThorowaxPeach ;
Chinese Thorowax
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
9.14
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
3.458
Admet Ext Ppb
1.01829
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
20
Num Ring Bonds
5
Organic Count
13
Rad Of Gyration
2.88992
Shadow Xyfrac
0.60606
Shadow Xzfrac
0.79109
Shadow Yzfrac
0.71969
Strain Energy
5.58
Es Count Ss Ch2
8
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
184.146
Molecular Sasa
404.527
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5571
Shadow Ylength
6.45027
Shadow Zlength
3.95874
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCC1CCC(=O)O1
Molecular Savol
345.827
Molecule Weight
184.31
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.95424
Admet Solubility
-3.46
Canonical Smiles
CCCCCCCC1CCC(=O)O1
Herb Alias Names
104-67-64-Undecanolide5-Heptyldihydrofuran-2(3H)-one2(3H)-Furanone, 5-heptyldihydro-Undecan-4-olideUndecanoic gamma-lactone5-heptyloxolan-2-onePeach aldehydePersicol
Minimized Energy
10.51
Molecular Weight
184.150
Molecular Volume
174.24
Molecular Weight
184.275
Num Macro Chains
0
Molecular Formula
C11H20O2
Molecular Formula
C11H20O2
Molecular Formula
C11H20O2
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.291
Admet Ext Hepatotoxic
-15.8901
Admet Unknown Alog P98
0
Molecular Surface Area
213.63
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
0.122
Admet Ext Ppb Applicability#Md
10.7577
Fda Maximum Daily Dose (Fdamdd)
0.862
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.54077
Admet Ext Ppb Applicability#Mdpvalue
0.612503
Molecular Fractional Polar Surface Area
0.123
Admet Ext Hepatotoxic Applicability#Md
7.32833
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.216725
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.983909
Quantitative Estimate Of Drug Likeness（Qed）
0.468