ITCMDBv1
IngredientID 16837

Desmodilactoe

C8H13NO3

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16837
Core Entity Id
21884
Source Entity Count
1
Preferred Name
Desmodilactoe
Name En
Pubchem Id
191545
Smiles Canonical
CC1C(OC(=O)C1NC(=O)C)C
Molecular Formula
C8H13NO3
Molecular Weight
171.1960
Inchikey
ZPMSJPDTFABBSV-HBPOCXIASA-N
Inchi
InChI=1S/C8H13NO3/c1-4-5(2)12-8(11)7(4)9-6(3)10/h4-5,7H,1-3H3,(H,9,10)/t4-,5+,7+/m0/s1
Isomeric Smiles
C[C@H]1[C@H](OC(=O)[C@@H]1NC(=O)C)C
Cas Id
Ob Score
Mol Logp
0.0725
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.5680
Polar Surface Area
46.1700
Molecular Volume
149.5400
Alogp
0.3730

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Desmodilactone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Desmodilactoe
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Desmodilactoe
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Desmodilactoe
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Desmodilactoe
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Desmodilactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Desmodilactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Desmodilactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Desmodilactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
desmodilactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
广金钱草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG JIN QIAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Snowbellleaf Tickclover
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
60010-74-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
60010-74-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229101
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229101
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Xylonic acid, 2-(acetylamino)-2,3,5-trideoxy-3-methyl-, lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Xylonic acid, 2-(acetylamino)-2,3,5-trideoxy-3-methyl-, lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Desmodilactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Desmodilactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[(3R,4R,5R)-2-keto-4,5-dimethyl-tetrahydrofuran-3-yl]acetamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[(3R,4R,5R)-2-keto-4,5-dimethyl-tetrahydrofuran-3-yl]acetamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(3R,4R,5R)-4,5-dimethyl-2-oxidanylidene-oxolan-3-yl]ethanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[(3R,4R,5R)-4,5-dimethyl-2-oxidanylidene-oxolan-3-yl]ethanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(3R,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]acetamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(3R,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]acetamide
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Desmodilactone广金钱草GUANG JIN QIAN CAOSnowbellleaf Tickclover60010-74-4CHEBI:229101D-Xylonic acid, 2-(acetylamino)-2,3,5-trideoxy-3-methyl-, lactoneN-[(3R,4R,5R)-2-keto-4,5-dimethyl-tetrahydrofuran-3-yl]acetamideN-[(3R,4R,5R)-4,5-dimethyl-2-oxidanylidene-oxolan-3-yl]ethanamideN-[(3R,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]acetamide

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023478HBIN023479
Npass
NPC231458
Tcmid
308755265
Sym Map
SMIT23515
Pub Chem
191545
Tcmbank
TCMBANKIN019114TCMBANKIN031730TCMBANKIN060318
Etcm Ingredient
DesmodilactoeDesmodilactone
Itcmdb Generated
ITX-INGREDIENT-0929EB24800CITX-INGREDIENT-0F7CCA13FD25ITX-INGREDIENT-486B74584778ITX-INGREDIENT-7E47716B8469ITX-INGREDIENT-B78038308E2A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.08496
Jx
2.55173
Jy
2.65739
Bic
0.81026
Cic
0.5
Phi
2.50111
Sic
0.86052
Log D
0.373
Sc 0
12
Sc 1
12
Sc 2
17
Type
Other ingredients
Alog P
0.373
Chi 0
9.30096
Chi 1
5.51974
Chi 2
5.34278
In Ch I
InChI=1S/C8H13NO3/c1-4-5(2)12-8(11)7(4)9-6(3)10/h4-5,7H,1-3H3,(H,9,10)/t4-,5+,7+/m0/s1
Mol Wt
171.196
Pmi X
39.841
Energy
19.93
Sc 3 C
5
Sc 3 P
20
Smiles
CC1C(OC(=O)C1NC(=O)C)CN([H])(C(C([H])([H])[H])=O)[C@]1([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[H]
Zagreb
58
Chi 3 C
1.20818
Chi 3 P
3.79095
Chi V 0
7.75565
Chi V 1
4.31876
Chi V 2
3.68503
Kappa 1
10.0833
Kappa 2
3.80622
Kappa 3
2.25
Mol Log P
0.07249999999999979
Sc 3 Ch
0
Version
v2
Alog P Mr
45.259
Chi 3 Ch
0
Dipole X
0.86302
Dipole Y
-0.60128
Dipole Z
-0.15356
Iac Mean
1.45367
In Ch Ikey
ZPMSJPDTFABBSV-HBPOCXIASA-N
Is Chiral
0
Suppress
0
Tcm Name
广金钱草
Admet Bbb
-0.789
Chi V 3 C
0.69688
Chi V 3 P
2.65215
Es Sum D O
22.05
Es Sum T N
0
E Adj Equ
113.546
E Adj Mag
172.974
Hba Count
2
Hbd Count
1
Iac Total
39.2493
Jurs Rasa
0.74876
Jurs Rncg
0.29064
Jurs Rncs
3.5599
Jurs Rpcg
0.44512
Jurs Rpcs
3.01024
Jurs Rpsa
0.25123
Jurs Sasa
326.437
Jurs Tasa
244.425
Jurs Tpsa
82.0129
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
42.3064
Shadow Xz
37.4942
Shadow Yz
26.8865
Shadow Nu
1.54202
Tcm Name2
GUANG JIN QIAN CAO
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/2206.mol2/TCM_database/2007_3d_all/05266.mol2
Reference
260
Chi V 3 Ch
0
Dipole Mag
1.06298
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
9.22976
Kappa 2 Am
3.25179
Kappa 3 Am
1.85623
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
0.055
Es Sum S Ch3
5.503
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.683
Es Sum Sss N
0
Jurs Dpsa 1
-93.1231
Jurs Dpsa 3
32.806
Jurs Fnsa 1
0.64263
Jurs Fnsa 2
-0.67535
Jurs Fnsa 3
-0.08913
Jurs Fpsa 1
0.35736
Jurs Fpsa 2
0.16789
Jurs Fpsa 3
0.01137
Jurs Pnsa 1
209.78
Jurs Pnsa 2
-220.459
Jurs Pnsa 3
-29.0925
Jurs Ppsa 1
116.657
Jurs Ppsa 3
3.71348
Jurs Wnsa 1
68.4801
Jurs Wnsa 2
-71.966
Jurs Wnsa 3
-9.49689
Jurs Wpsa 1
38.0813
Jurs Wpsa 3
1.21221
Num Pi Bonds
0
Tcm Name En
Snowbellleaf TickcloverSnowbellleaf Tickclover
Admet Psa 2 D
47.411
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
0.603
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.437
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
0.373
Admet Ext Ppb
-7.14084
Drug Likeness
0.568
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
2
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
5
Organic Count
12
Rad Of Gyration
1.66188
Shadow Xyfrac
0.64117
Shadow Xzfrac
0.59272
Shadow Yzfrac
0.62834
Strain Energy
6.77
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
169.11
Molecular Sasa
341.672
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.87643
Shadow Ylength
6.6808
Shadow Zlength
6.40484
Admet Bbb Level
3
Isomeric Smiles
C[C@H]1[C@H](OC(=O)[C@@H]1NC(=O)C)C
Molecular Savol
295.415
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.18254
Admet Solubility
-1.199
Canonical Smiles
CC1C(OC(=O)C1NC(=O)C)C
Herb Alias Names
Desmodilactone60010-74-4D-Xylonic acid, 2-(acetylamino)-2,3,5-trideoxy-3-methyl-, lactoneN-[(3R,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]acetamideCHEBI:229101N-[(3R,4R,5R)-2-keto-4,5-dimethyl-tetrahydrofuran-3-yl]acetamideN-[(3R,4R,5R)-4,5-dimethyl-2-oxidanylidene-oxolan-3-yl]ethanamide
Minimized Energy
13.16
Molecular Weight
169.110171.090
Molecular Volume
149.54
Molecular Weight
169.221171.19 g/mol
Num Macro Chains
0
Molecular Formula
C8H13NO3C9H15NO2
Molecular Formula
C8H13NO3C9H15NO2
Molecular Formula
C8H13NO3
Num Rotatable Bonds
1
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
1
Molecular Polar Sasa
85.4171
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.463
Admet Ext Hepatotoxic
-2.3711
Admet Unknown Alog P98
0
Molecular Surface Area
192.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.17
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.249
Admet Ext Ppb Applicability#Md
12.7896
Fda Maximum Daily Dose (Fdamdd)
0.0210.031
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4901
Admet Ext Ppb Applicability#Mdpvalue
0.011223
Molecular Fractional Polar Surface Area
0.239
Admet Ext Hepatotoxic Applicability#Md
10.0537
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008556
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.080067
Quantitative Estimate Of Drug Likeness（Qed）
0.5680.629