ITCMDBv1
IngredientID 27061

N6-[beta-(acetylcarbamoyloxy)ethyl] adenosine

C15H20N6O7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27061
Core Entity Id
33267
Source Entity Count
1
Preferred Name
N6-[beta-(acetylcarbamoyloxy)ethyl] adenosine
Name En
Pubchem Id
5315593
Smiles Canonical
CC(=O)NC(=O)OCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Molecular Formula
C15H20N6O7
Molecular Weight
396.3600
Inchikey
FBNNEFYOBAXXOL-IDTAVKCVSA-N
Inchi
InChI=1S/C15H20N6O7/c1-7(23)20-15(26)27-3-2-16-12-9-13(18-5-17-12)21(6-19-9)14-11(25)10(24)8(4-22)28-14/h5-6,8,10-11,14,22,24-25H,2-4H2,1H3,(H,16,17,18)(H,20,23,26)/t8-,10-,11-,14-/m1/s1
Isomeric Smiles
CC(=O)NC(=O)OCCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
Cas Id
Ob Score
Mol Logp
-1.8776
Num H Donors
5
Num H Acceptors
12
Num Rotatable Bonds
6
Drug Likeness
0.3450
Polar Surface Area
180.9500
Molecular Volume
289.8300
Alogp
-1.7060

Names

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

Name
N6-[beta-(Acetylcarbamoyloxy)ethyl] adenosine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N6-[beta-(Acetylcarbamoyloxy)ethyl] adenosine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N6-[beta-(acetylcarbamoyloxy)ethyl] adenosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N6-[beta-(acetylcarbamoyloxy)ethyl] adenosine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
人工蛹虫草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
REN GONG YONG CHONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CuItivated ScarIet (CaterpiIIar Fungus*)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
n6-[β-(acetylcarbamoyloxy)ethyl] adenosine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

人工蛹虫草REN GONG YONG CHONG CAOCuItivated ScarIet (CaterpiIIar Fungus*)n6-[β-(acetylcarbamoyloxy)ethyl] adenosine

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036255
Npass
NPC283520
Tcmid
25188343
Pub Chem
5315593
Tcmbank
TCMBANKIN048079
Etcm Ingredient
N6-[beta-(Acetylcarbamoyloxy)ethyl] adenosine
Itcmdb Generated
ITX-INGREDIENT-5D8B638BE630

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.23592
Jx
1.5739
Jy
1.71282
Bic
0.81312
Cic
0.57142
Phi
6.10718
Sic
0.88113
Log D
-1.604
Sc 0
28
Sc 1
30
Sc 2
42
Alog P
-1.706
Chi 0
20.2588
Chi 1
13.4179
Chi 2
12.0652
In Ch I
InChI=1S/C15H20N6O7/c1-7(23)20-15(26)27-3-2-16-12-9-13(18-5-17-12)21(6-19-9)14-11(25)10(24)8(4-22)28-14/h5-6,8,10-11,14,22,24-25H,2-4H2,1H3,(H,16,17,18)(H,20,23,26)/t8-,10-,11-,14-/m1/s1
Mol Wt
396.3600000000001
Pmi X
121.952
Energy
83.58
Sc 3 C
10
Sc 3 P
56
Smiles
n1c(N([H])C([H])([H])C([H])([H])OC(=O)N([H])C(=O)C([H])([H])[H])c(nc([H])n2[C@@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)c2nc1[H]
Zagreb
144
Chi 3 C
1.95948
Chi 3 P
9.94419
Chi V 0
14.8489
Chi V 1
8.40229
Chi V 2
6.01906
Kappa 1
22.68
Kappa 2
10.3469
Kappa 3
5.38903
Mol Log P
-1.877599999999999
Sc 3 Ch
0
Alog P Mr
92.28
Chi 3 Ch
0
Dipole X
12.2144
Dipole Y
-6.70296
Dipole Z
0.70199
Iac Mean
1.83072
In Ch Ikey
FBNNEFYOBAXXOL-IDTAVKCVSA-N
Is Chiral
0
Tcm Name
人工蛹虫草
Chi V 3 C
0.70928
Chi V 3 P
4.05583
Es Sum D O
21.956
Es Sum T N
0
E Adj Equ
402.749
E Adj Mag
536.955
Hba Count
7
Hbd Count
5
Iac Total
87.875
Jurs Rasa
0.46104
Jurs Rncg
0.1062
Jurs Rncs
5.37099
Jurs Rpcg
0.19071
Jurs Rpcs
2.11891
Jurs Rpsa
0.53895
Jurs Sasa
608.483
Jurs Tasa
280.539
Jurs Tpsa
327.944
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
106.42
Shadow Xz
66.933
Shadow Yz
28.0685
Shadow Nu
4.57369
Tcm Name2
REN GONG YONG CHONG CAO
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/96.mol2
Reference
858
Chi V 3 Ch
0
Dipole Mag
13.9504
Es Sum Aa N
16.5
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
29.178
Es Sum Ss O
10.173
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.0353
Kappa 2 Am
8.53497
Kappa 3 Am
4.25752
Num Hdonors
5
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
2.335
Es Sum Aa Nh
0
Es Sum Aaa C
0.343
Es Sum Aas C
0.29
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.394
Es Sum S Ch3
1.187
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
4.857
Es Sum Sss N
0
Jurs Dpsa 1
-9.01541
Jurs Dpsa 3
123.8
Jurs Fnsa 1
0.5074
Jurs Fnsa 2
-1.88027
Jurs Fnsa 3
-0.15967
Jurs Fpsa 1
0.49259
Jurs Fpsa 2
0.92243
Jurs Fpsa 3
0.04378
Jurs Pnsa 1
308.749
Jurs Pnsa 2
-1144.11
Jurs Pnsa 3
-97.156
Jurs Ppsa 1
299.734
Jurs Ppsa 3
26.6437
Jurs Wnsa 1
187.869
Jurs Wnsa 2
-696.173
Jurs Wnsa 3
-59.1178
Jurs Wpsa 1
182.383
Jurs Wpsa 3
16.2123
Num Pi Bonds
0
Tcm Name En
CuItivated ScarIet (CaterpiIIar Fungus*)
Admet Psa 2 D
179.66
Es Count Aa N
4
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.368
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.896
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
13
Num H Donors
5
Admet Alog P98
-1.651
Admet Ext Ppb
-30.1454
Drug Likeness
0.345
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
1
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
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
2
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
12
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
15
Organic Count
28
Rad Of Gyration
4.33186
Shadow Xyfrac
0.57748
Shadow Xzfrac
0.6944
Shadow Yzfrac
0.69664
Strain Energy
46.05
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
396.139
Molecular Sasa
588.442
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.9964
Shadow Ylength
8.77673
Shadow Zlength
4.59069
Admet Bbb Level
4
Isomeric Smiles
CC(=O)NC(=O)OCCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
Molecular Savol
518.31
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.01692
Admet Solubility
-1.287
Canonical Smiles
CC(=O)NC(=O)OCCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O
Minimized Energy
37.53
Molecular Weight
396.140
Molecular Volume
289.83
Molecular Weight
396.355
Num Macro Chains
0
Molecular Formula
C15H20N6O7
Molecular Formula
C15H20N6O7
Molecular Formula
C15H20N6O7
Num Rotatable Bonds
6
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
275.973
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.504
Admet Ext Hepatotoxic
7.06682
Admet Unknown Alog P98
0
Molecular Surface Area
389.71
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
13
Molecular Polar Surface Area
180.95
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.468
Admet Ext Ppb Applicability#Md
15.7476
Fda Maximum Daily Dose (Fdamdd)
0.021
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
24.8645
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.464
Admet Ext Hepatotoxic Applicability#Md
12.3433
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
3.8e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.342