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Experiment: 2Herb: 12Ingredient: 1Reference: 10Target: 22Links: 48
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2543
- Core Entity Id
- 6014
- Source Entity Count
- 1
- Preferred Name
- Cordycepin
- Name En
- Pubchem Id
- 15480629
- Smiles Canonical
- C1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)CO
- Molecular Formula
- C10H13N5O3
- Molecular Weight
- 251.2460
- Inchikey
- KQLDDLUWUFBQHP-WVBSTYLSSA-N
- Inchi
- InChI=1S/C10H13N5O3/c11-8-6-9(13-3-12-8)15(4-14-6)10-7(17)5(1-16)2-18-10/h3-5,7,10,16-17H,1-2H2,(H2,11,12,13)/t5-,7+,10+/m0/s1
- Isomeric Smiles
- C1[C@@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)CO
- Cas Id
- 73-03-0
- Ob Score
- 38.4440
- Mol Logp
- -0.9508
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6200
- Polar Surface Area
- 119.3100
- Molecular Volume
- 184.8700
- Alogp
- -1.3420
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R,3R,4S)-2-(6-Aminopurin-9-Yl)-4-(Hydroxymethyl)Oxolan-3-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3'-Deoxyadenosine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cordycepin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,4S)-2-(6-Aminopurin-9-Yl)-4-(Hydroxymethyl)Oxolan-3-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxolan-3-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxolan-3-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2r,3r,4s)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxolan-3-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r,3r,4s)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxolan-3-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3'-Deoxyadenosine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3'-deoxyadenosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'-deoxyadenosine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3'-deoxyadenosine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cordycepin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cordycepin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cordycepin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cordycepin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cordycepin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
蛹虫草;冬虫夏草;洋葱;人工蛹虫草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YONG CHONG CAO;DONG CHONG XIA CAO;YANG CONG;REN GONG YONG CHONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Scarlet Caterpillar Fungus;Aweto (Chinese CaterpiIIar Fungus);Common Onion;Cultivated Scarlet Caterpillar Fungus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R,4S)-2-(6-Amino-9H-purin-9-yl)-4-(hydroxymethyl)tetrahydrofuran-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S)-2-(6-Amino-9H-purin-9-yl)-4-(hydroxymethyl)tetrahydrofuran-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S)-2-(6-amino-9-purinyl)-4-(hydroxymethyl)-3-tetrahydrofuranol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)tetrahydrofuran-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-methylol-tetrahydrofuran-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
19200-56-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
19200-56-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(6-amino-9h-purin-9-yl)-4-(hydroxymethyl)tetrahydrofuran-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(6-amino-9h-purin-9-yl)-4-(hydroxymethyl)tetrahydrofuran-3-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxolan-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxolan-3-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
3'-Deoxyadenosine
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-Deoxyadenosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
73-03-0
Role
alias
Source
HERB_v2
Preferred
No
Name
73-03-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-(beta-D-3'-Deoxyribofuranosyl)adenine
Role
alias
Source
HERB_v2
Preferred
No
Name
9-(beta-D-3'-Deoxyribofuranosyl)adenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Cordyceposidoadenine
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Cordyceposidoadenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-[(2R)-3alpha-Hydroxy-4beta-(hydroxymethyl)tetrahydrofuran-2beta-yl]-9H-purine-6-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-[(2R)-3alpha-Hydroxy-4beta-(hydroxymethyl)tetrahydrofuran-2beta-yl]-9H-purine-6-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L6ILJ
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L6ILJ
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1O8O6H
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1O8O6H
Role
alias
Source
TCMBank
Preferred
No
Name
ADENOSINE, 3'-DEOXY-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ADENOSINE, 3'-DEOXY-
Role
alias
Source
HERB_v2
Preferred
No
Name
CCG-35517
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-35517
Role
alias
Source
SymMap_v2
Preferred
No
Name
CCRIS 3233
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 3233
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3310271
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3310271
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK8A3229
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK8A3229
Role
alias
Source
TCMBank
Preferred
No
Name
Cordycepin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cordycepin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cordycepine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cordycepine
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 200-791-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 200-791-4
Role
alias
Source
HERB_v2
Preferred
No
Name
NCIMech_000240
Role
alias
Source
TCMBank
Preferred
No
Name
NCIMech_000240
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC107179
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC107179
Role
alias
Source
TCMBank
Preferred
No
Name
NSC108075
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC108075
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-GZ8VF4M2J8
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-GZ8VF4M2J8
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC4514129
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC4514129
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3R,4S)-2-(6-Aminopurin-9-Yl)-4-(Hydroxymethyl)Oxolan-3-Ol3'-Deoxyadenosine蛹虫草;冬虫夏草;洋葱;人工蛹虫草YONG CHONG CAO;DONG CHONG XIA CAO;YANG CONG;REN GONG YONG CHONG CAOScarlet Caterpillar Fungus;Aweto (Chinese CaterpiIIar Fungus);Common Onion;Cultivated Scarlet Caterpillar Fungus*(2R,3R,4S)-2-(6-Amino-9H-purin-9-yl)-4-(hydroxymethyl)tetrahydrofuran-3-ol(2R,3R,4S)-2-(6-amino-9-purinyl)-4-(hydroxymethyl)-3-tetrahydrofuranol(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)tetrahydrofuran-3-ol(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-methylol-tetrahydrofuran-3-ol(2S,3R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol19200-56-72-(6-amino-9h-purin-9-yl)-4-(hydroxymethyl)tetrahydrofuran-3-ol2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxolan-3-ol73-03-09-(beta-D-3'-Deoxyribofuranosyl)adenine9-Cordyceposidoadenine9-[(2R)-3alpha-Hydroxy-4beta-(hydroxymethyl)tetrahydrofuran-2beta-yl]-9H-purine-6-amineAC1L6ILJAC1O8O6HADENOSINE, 3'-DEOXY-CCG-35517CCRIS 3233CHEMBL3310271CTK8A3229CordycepineEINECS 200-791-4NCIMech_000240NSC107179NSC108075UNII-GZ8VF4M2J8ZINC4514129
Cross References
Trusted external identifiers retained for this final record.
Cas
73-03-0
Hit
C1033
Herb
HBIN006426HBIN008429HBIN021460
Npass
NPC229974NPC292506
Tcmid
241584048
Tcmsp
MOL009001
Sym Map
SMIT01351SMIT02029SMIT10197
Tcm Id
2217855008148
Pub Chem
1548062963036713033
Tcmbank
TCMBANKIN000071TCMBANKIN006065TCMBANKIN020973TCMBANKIN052540
Etcm Ingredient
(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxolan-3-olCordycepin
Itcmdb Generated
ITX-INGREDIENT-B10E73301046ITX-INGREDIENT-E552441AF0FBITX-INGREDIENT-E65CD394AEC8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72548
Jx
1.91427
Jy
2.06431
Bic
0.80223
Cic
0.44444
Phi
2.6175
Sic
0.89341
Log D
-1.343
Sc 0
18
Sc 1
20
Sc 2
29
Type
Other ingredients
Alog P
-1.342
Chi 0
12.6983
Chi 1
8.71954
Chi 2
7.74575
In Ch I
InChI=1S/C10H13N5O3/c11-8-6-9(13-3-12-8)15(4-14-6)10-7(17)5(1-16)2-18-10/h3-5,7,10,16-17H,1-2H2,(H2,11,12,13)/t5-,7+,10+/m0/s1InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1
Mol Wt
251.246
Pmi X
80.7511
Cas Id
73-03-0
Energy
60.77
Sc 3 C
7
Sc 3 P
42
Smiles
C1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)COn1c(N([H])[H])c(nc([H])n2[C@]3([H])OC([H])([H])[C@]([H])(C([H])([H])O[H])[C@@]3([H])O[H])c2nc1[H]
Zagreb
98
Chi 3 C
1.13915
Chi 3 P
7.22507
Chi V 0
9.46984
Chi V 1
5.55606
Chi V 2
4.2401
Kappa 1
13.005
Kappa 2
5.17479
Kappa 3
2.17687
Mol Log P
-0.9507999999999999-1.0933
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
62.025
Chi 3 Ch
0
Dipole X
0.67278
Dipole Y
-3.7305
Dipole Z
-0.28498
Iac Mean
1.80292
In Ch Ikey
KQLDDLUWUFBQHP-WVBSTYLSSA-NOFEZSBMBBKLLBJ-BAJZRUMYSA-N
Is Chiral
0
Ob Score
38.44438.4441267138.444127
Suppress
0
Tcm Name
蛹虫草;冬虫夏草;洋葱;人工蛹虫草
Chi V 3 C
0.55857
Chi V 3 P
3.15194
Es Sum D O
0
Es Sum T N
0
E Adj Equ
238.874
E Adj Mag
339.763
Hba Count
4
Hbd Count
3
Iac Total
55.8906
Jurs Rasa
0.51873
Jurs Rncg
0.17227
Jurs Rncs
7.38335
Jurs Rpcg
0.14571
Jurs Rpcs
1.44294
Jurs Rpsa
0.48126
Jurs Sasa
388.561
Jurs Tasa
201.56
Jurs Tpsa
187.001
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
66.0296
Shadow Xz
38.2511
Shadow Yz
23.8879
Shadow Nu
2.94771
Tcm Name2
YONG CHONG CAO;DONG CHONG XIA CAO;YANG CONG;REN GONG YONG CHONG CAO
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/1620.mol2
Reference
6, 658, 4784, 5512
Chi V 3 Ch
0
Dipole Mag
3.80137
Es Sum Aa N
16.148
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
19.049
Es Sum Ss O
5.361
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.3278
Kappa 2 Am
4.15924
Kappa 3 Am
1.65527
Num Hdonors
3
Num Chains
4
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
2.524
Es Sum Aa Nh
0
Es Sum Aaa C
0.616
Es Sum Aas C
0.219
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
0
Es Sum S Nh2
5.646
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
12.372
Jurs Dpsa 3
76.6274
Jurs Fnsa 1
0.48407
Jurs Fnsa 2
-1.11238
Jurs Fnsa 3
-0.15254
Jurs Fpsa 1
0.51592
Jurs Fpsa 2
0.52046
Jurs Fpsa 3
0.04467
Jurs Pnsa 1
188.095
Jurs Pnsa 2
-432.228
Jurs Pnsa 3
-59.2689
Jurs Ppsa 1
200.467
Jurs Ppsa 3
17.3585
Jurs Wnsa 1
73.0864
Jurs Wnsa 2
-167.947
Jurs Wnsa 3
-23.0296
Jurs Wpsa 1
77.8937
Jurs Wpsa 3
6.74484
Num Pi Bonds
0
Tcm Name En
Scarlet Caterpillar Fungus;Aweto (Chinese CaterpiIIar Fungus);Common Onion;Cultivated Scarlet Caterpillar Fungus*
Admet Psa 2 D
116.232
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.068
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.136
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
3
Admet Alog P98
-1.482
Admet Ext Ppb
-21.8043
Drug Likeness
0.620.629
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
0
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
8
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.66363
Shadow Xyfrac
0.68416
Shadow Xzfrac
0.72655
Shadow Yzfrac
0.7296
Strain Energy
24.2
Es Count Ss Ch2
2
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
251.102
Molecular Sasa
417.11
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4575
Shadow Ylength
7.74719
Shadow Zlength
4.22616
Admet Bbb Level
4
Isomeric Smiles
C1[C@@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)COC1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)CO
Molecular Savol
367.44
Molecule Weight
251.244251.28
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.92819
Admet Solubility
-0.543
Canonical Smiles
C1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)COC1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)CO
Herb Alias Names
19200-56-79-[(2R)-3alpha-Hydroxy-4beta-(hydroxymethyl)tetrahydrofuran-2beta-yl]-9H-purine-6-amineCHEMBL3310271(2R,3R,4S)-2-(6-Amino-9H-purin-9-yl)-4-(hydroxymethyl)tetrahydrofuran-3-ol
Minimized Energy
36.57
Molecular Weight
251.100
Molecular Volume
184.87
Molecular Weight
251.24251.24 g/mol251.242
Molecule Formula
C10H13N5O3
Num Macro Chains
0
Molecular Formula
C10H13N5O3
Molecular Formula
C10H13N5O3
Molecular Formula
C10H13N5O3
Num Rotatable Bonds
2
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
203.119
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-0.556
Admet Ext Hepatotoxic
3.64919
Admet Unknown Alog P98
0
Molecular Surface Area
248.23
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
119.31
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.486
Admet Ext Ppb Applicability#Md
11.265
Fda Maximum Daily Dose (Fdamdd)
0.0720.516
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
24.5402
Admet Ext Ppb Applicability#Mdpvalue
0.352732
Molecular Fractional Polar Surface Area
0.48
Admet Ext Hepatotoxic Applicability#Md
10.3277
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.041963
Quantitative Estimate Of Drug Likeness（Qed）
0.5310.539