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: 12Ingredient: 1Target: 13Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7483
- Core Entity Id
- 11499
- Source Entity Count
- 1
- Preferred Name
- Adenine
- Name En
- Pubchem Id
- 190
- Smiles Canonical
- Nc1ncnc2[nH]cnc12
- Molecular Formula
- C5H5N5
- Molecular Weight
- 135.1300
- Inchikey
- GFFGJBXGBJISGV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
- Isomeric Smiles
- C1=NC2=NC=NC(=C2N1)N
- Cas Id
- Ob Score
- 62.8058
- Mol Logp
- -0.0649
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5300
- Polar Surface Area
- 80.4800
- Molecular Volume
- 92.6000
- Alogp
- -0.4420
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Aminopurine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Adenine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6-Aminopurine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-aminopurine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-aminopurine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Adenine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Adenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Adenine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Adenine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Adenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
茄子;南瓜;香蕈;茯苓;鬼盖;紫云英;黄芪(膜荚黄芪);菊花;冬虫夏草;天南星;车前;苏铁树果;人工蛹虫草;胡桃仁;桑叶;当归;人参;平车前
Role
TCM_name
Source
TCMBank
Preferred
No
Name
韮子; 莲子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Allium tuberosum Rottl; Nelumbo nucifera Gaertn
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
QIE ZI;NAN GUA;XIANG XUN;FU LING;GUI GAI;ZI YUN YING;HUANG QI;JU HUA;DONG CHONG XIA CAO;TIAN NAN XING;CHE QIAN;SU TIE SHU GUO;REN GONG YONG CHONG CAO;HU TAO REN;SANG YE;DANG GUI;REN SHEN;PING CHE QIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Allium tuberosum Rottl; Nelumbo nucifera Gaertn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Garden EggpIant ;Cushaw;Champignon;Indian Bread;Coprinus Sporocarp;Coprinus Sporophore;Chinese Milkvetch;Membranous Milkvetch;FIorists Chrysanthemum FIower ;Aweto (Chinese Caterpillar Fungus);Reddish Jackinthepulpit;Asiatic Piantain;Sago Seed ;Cultivated Scarlet Caterpillar Fungus*;English Walnut Seed;White Mulberry;White Mulberry Leaf;Chinese Angelica;Ginseng;Depressed Plantain
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(rel)-(2 S,5 S)-9-[4,4-Bis-(hydroxymethyl)-5-methyl-tetrahydro-furan-2-yl]adenine
Role
alias
Source
SymMap_v2
Preferred
No
Name
1H-Purin-6-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Purin-6-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Aminopurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Aminopurine
Role
alias
Source
HERB_v2
Preferred
No
Name
73-24-5
Role
alias
Source
HERB_v2
Preferred
No
Name
73-24-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Purin-6-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Purin-6-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Purin-6-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Purin-6-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Adenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adeninimine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adeninimine
Role
alias
Source
HERB_v2
Preferred
No
Name
Leuco-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Leuco-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vitamin B4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vitamin B4
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-2-methyl-tetrahydrofuran-3-yl]methanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
adenine
Role
alias
Source
HERB_v2
Preferred
No
Name
adenine
Role
alias
Source
TCMBank
Preferred
No
Name
adenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
13.补虚药(60-62); 14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal; astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23); 3.固精缩尿止带药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
pedatisectine b
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
6-Aminopurine茄子;南瓜;香蕈;茯苓;鬼盖;紫云英;黄芪(膜荚黄芪);菊花;冬虫夏草;天南星;车前;苏铁树果;人工蛹虫草;胡桃仁;桑叶;当归;人参;平车前韮子; 莲子Allium tuberosum Rottl; Nelumbo nucifera GaertnQIE ZI;NAN GUA;XIANG XUN;FU LING;GUI GAI;ZI YUN YING;HUANG QI;JU HUA;DONG CHONG XIA CAO;TIAN NAN XING;CHE QIAN;SU TIE SHU GUO;REN GONG YONG CHONG CAO;HU TAO REN;SANG YE;DANG GUI;REN SHEN;PING CHE QIANGarden EggpIant ;Cushaw;Champignon;Indian Bread;Coprinus Sporocarp;Coprinus Sporophore;Chinese Milkvetch;Membranous Milkvetch;FIorists Chrysanthemum FIower ;Aweto (Chinese Caterpillar Fungus);Reddish Jackinthepulpit;Asiatic Piantain;Sago Seed ;Cultivated Scarlet Caterpillar Fungus*;English Walnut Seed;White Mulberry;White Mulberry Leaf;Chinese Angelica;Ginseng;Depressed Plantain(rel)-(2 S,5 S)-9-[4,4-Bis-(hydroxymethyl)-5-methyl-tetrahydro-furan-2-yl]adenine1H-Purin-6-amine73-24-57H-Purin-6-amine9H-Purin-6-amineAdeninAdeninimineLeuco-4Vitamin B4[(2S,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-2-methyl-tetrahydrofuran-3-yl]methanol13.补虚药(60-62); 14.收涩药(17-17)tonifying and replenishing medicinal; astringent medicinal2.补阳药(22-23); 3.固精缩尿止带药(6-6)yang-tonifying medicinalpedatisectine b
Cross References
Trusted external identifiers retained for this final record.
Cas
73-24-573-42-5
Hit
C0863
Herb
HBIN012217HBIN014684HBIN039036
Npass
NPC14079NPC18335
Tcmid
2378632810617
Tcmsp
MOL001788
Sym Map
SMIT00121SMIT21835
Tcm Id
1993716323617
Pub Chem
190
Tcmbank
TCMBANKIN023559TCMBANKIN051136TCMBANKIN052385TCMBANKIN058460
Drug Bank
DB00173
Etcm Ingredient
Adenine
Itcmdb Generated
ITX-INGREDIENT-0E6FC19407A6ITX-INGREDIENT-259D191616A6ITX-INGREDIENT-41EE3C08AB0DITX-INGREDIENT-96678C017377ITX-INGREDIENT-9F084BC76C9C
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.64643
Jx
2.79547
Jy
2.99456
Bic
0.6616
Cic
0.67548
Phi
0.85804
Sic
0.79665
Log D
-0.442-0.446
Sc 0
10
Sc 1
11
Sc 2
15
Type
Blood ingredients,Other ingredients,Metabolic ingredientsOther ingredients
Alog P
-0.442-0.446
Chi 0
6.97469
Chi 1
4.87701
Chi 2
4.26302
In Ch I
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
Mol Wt
135.13
Pmi X
31.48831.851332.0725
Energy
40.2641.4841.53
Sc 3 C
3
Sc 3 P
20
Smiles
c1(N([H])[H])c(nc([H])n2[H])c2nc([H])n1n1c(N([H])[H])c(n([H])c([H])n2)c2nc1[H]n1c(N([H])[H])c(nc([H])n2[H])c2nc1[H]
Zagreb
52
37 Flag
37
Chi 3 C
0.53845
Chi 3 P
3.68315
Chi V 0
5.07369
Chi V 1
2.77276
Chi V 2
1.858651.86005
C Count
5
Kappa 1
6.69421
Kappa 2
2.55999
Kappa 3
1.12
Mol Log P
-0.06490000000000001
N Count
5
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
35.18836.504
Chi 3 Ch
0
Dipole X
-1.36252-1.43427-1.88176
Dipole Y
-0.20736-0.33009-0.53624
Dipole Z
-0.00053-0.000570.00159
Iac Mean
1.58496
In Ch Ikey
GFFGJBXGBJISGV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
62.8058358862.806
Suppress
0
Tcm Name
茄子;南瓜;香蕈;茯苓;鬼盖;紫云英;黄芪(膜荚黄芪);菊花;冬虫夏草;天南星;车前;苏铁树果;人工蛹虫草;胡桃仁;桑叶;当归;人参;平车前藕节韮子; 莲子
Admet Bbb
-1.404-1.527
Chi V 3 C
0.176350.17704
Chi V 3 P
1.245491.2523
Es Sum D O
0
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
3
Hbd Count
2
Iac Total
23.7744
Jurs Rasa
0.427730.429110.42966
Jurs Rncg
0.237520.23963
Jurs Rncs
12.364312.468212.6315
Jurs Rpcg
0.233140.29324
Jurs Rpcs
1.914572.083512.62055
Jurs Rpsa
0.570330.570880.57226
Jurs Sasa
262.569263.075263.973
Jurs Tasa
112.31113.034113.276
Jurs Tpsa
150.041150.259150.697
Num Atoms
10
Num Bonds
11
Num Rings
2
Shadow Xy
36.574136.61736.8705
Shadow Xz
20.248920.269520.2944
Shadow Yz
18.152118.38518.4548
Shadow Nu
2.235622.237922.24065
Tcm Name2
Allium tuberosum Rottl; Nelumbo nucifera GaertnQIE ZI;NAN GUA;XIANG XUN;FU LING;GUI GAI;ZI YUN YING;HUANG QI;JU HUA;DONG CHONG XIA CAO;TIAN NAN XING;CHE QIAN;SU TIE SHU GUO;REN GONG YONG CHONG CAO;HU TAO REN;SANG YE;DANG GUI;REN SHEN;PING CHE QIAN
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/韮子/structure/Adenine.mol2/TCM_database/2003_3d_all/181.mol2/TCM_database/7.止血药(25-26)/3.收敛止血药(9-9)/藕节/3D/Adenine.mol2
Reference
658, 661
Chi V 3 Ch
0
Dipole Mag
1.378191.471751.95666
Es Sum Aa N
11.53611.569
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
5.15986
Kappa 2 Am
1.66292
Kappa 3 Am
0.64066
Num Hdonors
2
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
2.9242.936
Es Sum Aa Nh
2.8182.826
Es Sum Aaa C
1.301
Es Sum Aas C
0.4080.432
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
5.4675.478
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-37.0064-37.4211-37.9497
Jurs Dpsa 3
49.0949.13649.2171
Jurs Fnsa 1
0.570330.570880.57226
Jurs Fnsa 2
-0.67985-0.6841-0.68642
Jurs Fnsa 3
-0.14101-0.14167-0.14198
Jurs Fpsa 1
0.427730.429110.42966
Jurs Fpsa 2
0.257330.259590.26076
Jurs Fpsa 3
0.044980.04510.04544
Jurs Pnsa 1
150.041150.259150.697
Jurs Pnsa 2
-179.46-179.969-180.231
Jurs Pnsa 3
-37.2218-37.2696-37.2792
Jurs Ppsa 1
112.31113.034113.276
Jurs Ppsa 3
11.810811.866411.9953
Jurs Wnsa 1
39.453539.471939.7798
Jurs Wnsa 2
-47.3231-47.3453-47.3726
Jurs Wnsa 3
-9.78836-9.8047-9.82554
Jurs Wpsa 1
29.48929.736529.9017
Jurs Wpsa 3
3.101153.121763.16643
Num Pi Bonds
0
Tcm Name En
Allium tuberosum Rottl; Nelumbo nucifera GaertnGarden EggpIant ;Cushaw;Champignon;Indian Bread;Coprinus Sporocarp;Coprinus Sporophore;Chinese Milkvetch;Membranous Milkvetch;FIorists Chrysanthemum FIower ;Aweto (Chinese Caterpillar Fungus);Reddish Jackinthepulpit;Asiatic Piantain;Sago Seed ;Cultivated Scarlet Caterpillar Fungus*;English Walnut Seed;White Mulberry;White Mulberry Leaf;Chinese Angelica;Ginseng;Depressed PlantainNodus Nelumbinis Rhizomatis
Level1 Name
13.补虚药(60-62); 14.收涩药(17-17)7.止血药(25-26)
Level2 Name
2.补阳药(22-23); 3.固精缩尿止带药(6-6)3.收敛止血药(9-9)
Admet Psa 2 D
75.378
Es Count Aa N
3
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
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
-0.184-0.582
Admet Ext Ppb
-16.4241
Drug Likeness
0.53
Es Count Aa Ch
2
Es Count Aa Nh
1
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
4
Num Fragments
1
Num Hydrogens
5
Num Ring Bonds
10
Organic Count
10
Rad Of Gyration
1.692341.703981.70655
Shadow Xyfrac
0.685890.69230.6945
Shadow Xzfrac
0.78347
Shadow Yzfrac
0.771420.77160.77469
Strain Energy
20.5821.821.85
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
135.054
Molecular Sasa
287.918
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.601297.609077.61838
Shadow Ylength
6.92067.006347.00781
Shadow Zlength
3.400053.40007
Level1 Name En
hemostatic medicinaltonifying and replenishing medicinal; astringent medicinal
Level2 Name En
astringent hemostatic medicinalyang-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=NC2=NC=NC(=C2N1)N
Molecular Savol
255.935
Molecule Weight
135.15
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.27913
Admet Solubility
-0.773-1.12
Canonical Smiles
C1=NC2=NC=NC(=C2N1)N
Herb Alias Names
adenine73-24-51H-Purin-6-amine9H-Purin-6-amine7H-Purin-6-amineVitamin B4AdeninAdeninimineLeuco-4
Minimized Energy
19.68
Molecular Weight
135.050
Molecular Volume
92.694.32
Molecular Weight
135.127
Molecule Formula
C5H5N5
Num Macro Chains
0
Molecular Formula
C5H5N5
Molecular Formula
C5H5N5
Molecular Formula
C5H5N5
Num Rotatable Bonds
0
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
10
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
133.181
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.299-0.302
Admet Ext Hepatotoxic
5.76396
Admet Unknown Alog P98
0
Molecular Surface Area
141.51
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
5
Molecular Polar Surface Area
80.48
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.462
Admet Ext Ppb Applicability#Md
10.813610.8141
Fda Maximum Daily Dose (Fdamdd)
0.061
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.684920.6851
Admet Ext Ppb Applicability#Mdpvalue
0.5836530.583934
Molecular Fractional Polar Surface Area
0.568
Admet Ext Hepatotoxic Applicability#Md
9.140429.14093
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.3872780.387523
Quantitative Estimate Of Drug Likeness（Qed）
0.466