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Herb: 1Ingredient: 1Target: 18Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7173
- Core Entity Id
- 11155
- Source Entity Count
- 1
- Preferred Name
- 5'-o-methyladenosine
- Name En
- Pubchem Id
- 6480505
- Smiles Canonical
- COCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
- Molecular Formula
- C11H15N5O4
- Molecular Weight
- 281.2720
- Inchikey
- MLFJPVLRZZMIIP-IOSLPCCCSA-N
- Inchi
- InChI=1S/C11H15N5O4/c1-19-2-5-7(17)8(18)11(20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
- Isomeric Smiles
- COC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
- Cas Id
- Ob Score
- 22.4466
- Mol Logp
- -1.3259
- Num H Donors
- 3
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6310
- Polar Surface Area
- 128.5400
- Molecular Volume
- 206.1400
- Alogp
- -1.4720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5'-O-Methyladenosine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5'-O-Methyladenosine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5'-O-methyladenosine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5'-o-methyladenosine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5'-o-methyladenosine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5'-o-methyladenosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-(methoxymethyl)tetrahydrofuran-3,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-(methoxymethyl)tetrahydrofuran-3,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
139468-46-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
139468-46-5
Role
alias
Source
HERB_v2
Preferred
No
Name
20649-45-0
Role
alias
Source
HERB_v2
Preferred
No
Name
20649-45-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
5a(2)-O-Methyladenosine
Role
alias
Source
HERB_v2
Preferred
No
Name
5a(2)-O-Methyladenosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2113536
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2113536
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLFJPVLRZZMIIP-IOSLPCCCSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
MLFJPVLRZZMIIP-IOSLPCCCSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL41361
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL41361
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-(methoxymethyl)tetrahydrofuran-3,4-diol(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol139468-46-520649-45-05a(2)-O-MethyladenosineCHEMBL2113536MLFJPVLRZZMIIP-IOSLPCCCSA-NSCHEMBL41361
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011859
Npass
NPC219313
Tcmsp
MOL007215
Sym Map
SMIT08694
Pub Chem
6480505
Tcmbank
TCMBANKIN046452
Etcm Ingredient
5'-O-methyladenosine
Itcmdb Generated
ITX-INGREDIENT-2A903F1D0847
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82192
Jx
1.85203
Jy
2.01046
Bic
0.80378
Cic
0.5
Phi
3.2593
Sic
0.88431
Log D
-1.472
Sc 0
20
Sc 1
22
Sc 2
32
Type
Other ingredients
Alog P
-1.472
Chi 0
14.2757
Chi 1
9.63022
Chi 2
8.64364
In Ch I
InChI=1S/C11H15N5O4/c1-19-2-5-7(17)8(18)11(20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Mol Wt
281.272
Pmi X
75.3745
Energy
77.09
Sc 3 C
8
Sc 3 P
46
Smiles
COCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Zagreb
108
37 Flag
37
Chi 3 C
1.3316
Chi 3 P
7.89362
Chi V 0
10.7483
Chi V 1
6.06707
Chi V 2
4.58458
C Count
11
Kappa 1
14.9174
Kappa 2
6.01171
Kappa 3
2.60302
Mol Log P
-1.3259
N Count
5
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
67.852
Chi 3 Ch
0
Dipole X
3.75017
Dipole Y
0.43839
Dipole Z
-1.36085
Iac Mean
1.80737
In Ch Ikey
MLFJPVLRZZMIIP-IOSLPCCCSA-N
Is Chiral
0
Ob Score
22.4465706722.44657122.447
Suppress
0
Chi V 3 C
0.5742
Chi V 3 P
3.32937
Es Sum D O
0
Es Sum T N
0
E Adj Equ
272.747
E Adj Mag
384
Hba Count
5
Hbd Count
3
Iac Total
63.2582
Jurs Rasa
0.5428
Jurs Rncg
0.1456
Jurs Rncs
5.30433
Jurs Rpcg
0.12231
Jurs Rpcs
1.24079
Jurs Rpsa
0.45719
Jurs Sasa
436.695
Jurs Tasa
237.042
Jurs Tpsa
199.653
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
72.9824
Shadow Xz
47.9613
Shadow Yz
24.2492
Shadow Nu
3.27844
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/16.化湿药(9-9)/荷叶/structure/5'-O-methyladenosine.mol2
Chi V 3 Ch
0
Dipole Mag
4.01346
Es Sum Aa N
16.117
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
19.937
Es Sum Ss O
10.426
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.186
Kappa 2 Am
4.9436
Kappa 3 Am
2.03893
Num Hdonors
3
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
2.443
Es Sum Aa Nh
0
Es Sum Aaa C
0.499
Es Sum Aas C
0.183
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
Es Sum S Ch3
1.475
Es Sum S Nh2
5.665
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
34.764
Jurs Dpsa 3
83.7371
Jurs Fnsa 1
0.46019
Jurs Fnsa 2
-1.2245
Jurs Fnsa 3
-0.14537
Jurs Fpsa 1
0.5398
Jurs Fpsa 2
0.66118
Jurs Fpsa 3
0.04638
Jurs Pnsa 1
200.966
Jurs Pnsa 2
-534.731
Jurs Pnsa 3
-63.4816
Jurs Ppsa 1
235.73
Jurs Ppsa 3
20.2555
Jurs Wnsa 1
87.7607
Jurs Wnsa 2
-233.515
Jurs Wnsa 3
-27.7221
Jurs Wpsa 1
102.942
Jurs Wpsa 3
8.84546
Num Pi Bonds
0
Admet Psa 2 D
125.162
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.139
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.055
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
3
Admet Alog P98
-1.612
Admet Ext Ppb
-24.8416
Drug Likeness
0.631
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
0
Es Count S Ch3
1
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
9
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
15
Organic Count
20
Rad Of Gyration
3.141
Shadow Xyfrac
0.65122
Shadow Xzfrac
0.7055
Shadow Yzfrac
0.70938
Strain Energy
27.91
Es Count Ss Ch2
1
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
281.112
Molecular Sasa
448.887
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9289
Shadow Ylength
7.50682
Shadow Zlength
4.55366
Admet Bbb Level
4
Isomeric Smiles
COC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
Molecular Savol
394.395
Molecule Weight
281.31
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.29069
Admet Solubility
-0.742
Canonical Smiles
COCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Herb Alias Names
139468-46-520649-45-0(2R,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-(methoxymethyl)tetrahydrofuran-3,4-diol(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol5a(2)-O-MethyladenosineSCHEMBL41361CHEMBL2113536(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(methoxymethyl)oxolane-3,4-diolMLFJPVLRZZMIIP-IOSLPCCCSA-N
Minimized Energy
49.18
Molecular Weight
281.110
Molecular Volume
206.14
Molecular Weight
281.27 g/mol
Num Macro Chains
0
Molecular Formula
C11H15N5O4
Molecular Formula
C11H15N5O4
Molecular Formula
C11H15N5O4
Num Rotatable Bonds
3
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
209.15
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-0.852
Admet Ext Hepatotoxic
3.79219
Admet Unknown Alog P98
0
Molecular Surface Area
282.53
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
128.54
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.465
Admet Ext Ppb Applicability#Md
13.7735
Fda Maximum Daily Dose (Fdamdd)
0.068
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
23.849
Admet Ext Ppb Applicability#Mdpvalue
0.000283
Molecular Fractional Polar Surface Area
0.454
Admet Ext Hepatotoxic Applicability#Md
11.4344
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001423
Quantitative Estimate Of Drug Likeness（Qed）
0.542