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Trial: 2Herb: 12Ingredient: 1Reference: 1Target: 12Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35246
- Core Entity Id
- 42361
- Source Entity Count
- 1
- Preferred Name
- Thymidine
- Name En
- Pubchem Id
- 5789
- Smiles Canonical
- Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O
- Molecular Formula
- C10H14N2O5
- Molecular Weight
- 242.2310
- Inchikey
- IQFYYKKMVGJFEH-XLPZGREQSA-N
- Inchi
- InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
- Isomeric Smiles
- CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
- Cas Id
- Ob Score
- Mol Logp
- -1.5143
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5840
- Polar Surface Area
- 99.1000
- Molecular Volume
- 182.1300
- Alogp
- -1.2380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thymidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thymidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thymidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
thymidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
韮子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Allium tuberosum Rottl
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2'-Deoxythymidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2'-Deoxythymidine
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methyl-2'-deoxyuridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methyl-2'-deoxyuridine
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methyldeoxyuridine
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methyldeoxyuridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methyldeoxyurindine
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methyldeoxyurindine
Role
alias
Source
itcmdb_public
Preferred
No
Name
50-89-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
50-89-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Beta-Thymidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Beta-Thymidine
Role
alias
Source
HERB_v2
Preferred
No
Name
DThyd
Role
alias
Source
HERB_v2
Preferred
No
Name
DThyd
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thymidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thymidin
Role
alias
Source
HERB_v2
Preferred
No
Name
deoxythymidine
Role
alias
Source
HERB_v2
Preferred
No
Name
deoxythymidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
莳萝子; 浙贝母; 甘肃贝母; 南非菟丝子; 安徽贝母; 平贝母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Tylotella sp; SHI LUO ZI; ZHE BEI MU; GAN SU BEI MU; NAN FANG TU SI ZI; AN HUI BEI MU; PING BEI MU;
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dill Fruit; Thunberg Fritillary; Przewalsk Fritillary; South Dodder Seed ; Anhui FritiIIary; Ussuri Fritillary; Przewalsk Fritil lary
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
THM
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thm
Role
preferred
Source
SymMap_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
韮子Allium tuberosum Rottl2'-Deoxythymidine5-Methyl-2'-deoxyuridine5-Methyldeoxyuridine5-Methyldeoxyurindine50-89-5Beta-ThymidineDThydThymidindeoxythymidine13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal莳萝子; 浙贝母; 甘肃贝母; 南非菟丝子; 安徽贝母; 平贝母Tylotella sp; SHI LUO ZI; ZHE BEI MU; GAN SU BEI MU; NAN FANG TU SI ZI; AN HUI BEI MU; PING BEI MU;Dill Fruit; Thunberg Fritillary; Przewalsk Fritillary; South Dodder Seed ; Anhui FritiIIary; Ussuri Fritillary; Przewalsk Fritil laryTHM
Cross References
Trusted external identifiers retained for this final record.
Cas
35902-13-7
Herb
HBIN046383HBIN005531HBIN046315
Npass
NPC71339
Tcmid
2134338258
Tcmsp
MOL006240
Sym Map
SMIT17939SMIT07889
Tcm Id
24047
Pub Chem
5789
Tcmbank
TCMBANKIN037292TCMBANKIN054803TCMBANKIN060039
Drug Bank
DB04485
Etcm Ingredient
THM
Itcmdb Generated
ITX-INGREDIENT-0DD31C9430C6ITX-INGREDIENT-BB44C87D6A31ITX-INGREDIENT-402AC73E28F3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73452
Jx
2.00895
Jy
2.17211
Bic
0.85023
Cic
0.35294
Phi
3.14041
Sic
0.91365
Log D
-1.238
Sc 0
17
Sc 1
18
Sc 2
26
Type
Other ingredients
Alog P
-1.238
Chi 0
12.577
Chi 1
8.02407
Chi 2
7.4442
In Ch I
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
Mol Wt
242.231
Pmi X
63.6585
Energy
26.81
Sc 3 C
7
Sc 3 P
34
Smiles
C([H])([H])([H])C1=C([H])N([C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])C2([H])[H])C(N([H])C1=O)=O
Zagreb
88
37 Flag
37
Chi 3 C
1.41222
Chi 3 P
6.30447
Chi V 0
9.28999
Chi V 1
5.29083
Chi V 2
4.09346
C Count
10
Kappa 1
13.4321
Kappa 2
5.32544
Kappa 3
2.7128
Mol Log P
-1.514279999999999
N Count
2
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
55.412
Chi 3 Ch
0
Dipole X
4.13736
Dipole Y
6.8617
Dipole Z
-0.32037
Iac Mean
1.72413
In Ch Ikey
IQFYYKKMVGJFEH-XLPZGREQSA-N
Is Chiral
0
Suppress
0
Tcm Name
韮子
Chi V 3 C
0.59171
Chi V 3 P
2.84022
Es Sum D O
22.756
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
3
Hbd Count
3
Iac Total
53.4482
Jurs Rasa
0.44315
Jurs Rncg
0.18198
Jurs Rncs
7.76046
Jurs Rpcg
0.3074
Jurs Rpcs
3.26681
Jurs Rpsa
0.55684
Jurs Sasa
401.679
Jurs Tasa
178.005
Jurs Tpsa
223.674
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
65.0492
Shadow Xz
40.2294
Shadow Yz
25.314
Shadow Nu
2.97447
Tcm Name2
Tylotella sp; SHI LUO ZI; ZHE BEI MU; GAN SU BEI MU; NAN FANG TU SI ZI; AN HUI BEI MU; PING BEI MU;
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/韮子/structure/thymidine.mol2
Reference
459, 569, 689, 4177,5507
Chi V 3 Ch
0
Dipole Mag
8.01894
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
18.502
Es Sum Ss O
5.325
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0285
Kappa 2 Am
4.43837
Kappa 3 Am
2.16656
Num Hdonors
3
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
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
1.387
Es Sum Dss C
-0.644
Es Sum S Ch3
1.573
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.159
Es Sum Sss N
1.217
Jurs Dpsa 1
-126.822
Jurs Dpsa 3
79.9751
Jurs Fnsa 1
0.65786
Jurs Fnsa 2
-1.42269
Jurs Fnsa 3
-0.1675
Jurs Fpsa 1
0.34213
Jurs Fpsa 2
0.34874
Jurs Fpsa 3
0.0316
Jurs Pnsa 1
264.251
Jurs Pnsa 2
-571.464
Jurs Pnsa 3
-67.28
Jurs Ppsa 1
137.428
Jurs Ppsa 3
12.6951
Jurs Wnsa 1
106.144
Jurs Wnsa 2
-229.545
Jurs Wnsa 3
-27.025
Jurs Wpsa 1
55.2021
Jurs Wpsa 3
5.09937
Num Pi Bonds
0
Tcm Name En
Allium tuberosum Rottl
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
101.325
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.106
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.173
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
3
Admet Alog P98
-1.044
Admet Ext Ppb
-28.465
Drug Likeness
0.584
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
1
Es Count Dss C
3
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
2.64911
Shadow Xyfrac
0.62063
Shadow Xzfrac
0.71678
Shadow Yzfrac
0.7184
Strain Energy
8.08
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
242.09
Molecular Sasa
396.688
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9206
Shadow Ylength
8.11185
Shadow Zlength
4.34382
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
Molecular Savol
347.638
Molecule Weight
242.26
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.44721
Admet Solubility
-0.102
Canonical Smiles
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
Herb Alias Names
50-89-5deoxythymidine2'-DeoxythymidineThymidin5-MethyldeoxyuridineBeta-ThymidineDThyd5-Methyl-2'-deoxyuridine5-Methyldeoxyurindine
Minimized Energy
18.73
Molecular Weight
242.090
Molecular Volume
182.13
Molecular Weight
242.229
Num Macro Chains
0
Molecular Formula
C10H14N2O5
Molecular Formula
C10H14N2O5
Molecular Formula
C10H14N2O5
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
157.576
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-0.208
Admet Ext Hepatotoxic
3.42625
Admet Unknown Alog P98
0
Molecular Surface Area
237.71
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
99.1
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.397
Admet Ext Ppb Applicability#Md
11.3854
Fda Maximum Daily Dose (Fdamdd)
0.027
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.4906
Admet Ext Ppb Applicability#Mdpvalue
0.296961
Molecular Fractional Polar Surface Area
0.416
Admet Ext Hepatotoxic Applicability#Md
8.93082
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000994
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.492092
Quantitative Estimate Of Drug Likeness（Qed）
0.584