Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 2Experiment: 1Herb: 10Ingredient: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23806
- Core Entity Id
- 29646
- Source Entity Count
- 1
- Preferred Name
- Kinetin
- Name En
- Pubchem Id
- 3830
- Smiles Canonical
- C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
- Molecular Formula
- C10H9N5O
- Molecular Weight
- 215.2160
- Inchikey
- QANMHLXAZMSUEX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
- Isomeric Smiles
- C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
- Cas Id
- Ob Score
- Mol Logp
- 1.5580
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6930
- Polar Surface Area
- 79.6300
- Molecular Volume
- 148.5100
- Alogp
- 0.8750
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kinetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kinetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kinetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kinetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
kinetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
525-79-1
Role
alias
Source
HERB_v2
Preferred
No
Name
525-79-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(Furfurylamino)purine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Furfuryladenine
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Furfuryladenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Furfurylaminopurine
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L8XK3
Role
alias
Source
TCMBank
Preferred
No
Name
Cytokinin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cytokinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(furan-2-ylmethyl)-5H-purin-6-amine
Role
alias
Source
TCMBank
Preferred
No
Name
N-(furan-2-ylmethyl)-7H-purin-6-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(furan-2-ylmethyl)-7H-purin-6-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(furan-2-ylmethyl)-9H-purin-6-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(furan-2-ylmethyl)-9H-purin-6-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Furfuryladenine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Furfuryladenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N6-Furfuryladenine
Role
alias
Source
HERB_v2
Preferred
No
Name
N6-Furfuryladenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
板蓝根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN LAN GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indigowoad Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
525-79-16-(Furfurylamino)purine6-Furfuryladenine6-FurfurylaminopurineAC1L8XK3CytokininN-(furan-2-ylmethyl)-5H-purin-6-amineN-(furan-2-ylmethyl)-7H-purin-6-amineN-(furan-2-ylmethyl)-9H-purin-6-amineN-FurfuryladenineN6-Furfuryladenine板蓝根BAN LAN GENIndigowoad Root
Cross References
Trusted external identifiers retained for this final record.
Cas
525-79-1
Hit
C0167
Herb
HBIN032194
Npass
NPC50511
Tcmid
12223
Sym Map
SMIT01475
Tcm Id
11345113463164
Pub Chem
3830
Tcmbank
TCMBANKIN018754TCMBANKIN056305
Etcm Ingredient
Kinetin
Itcmdb Generated
ITX-INGREDIENT-80A13F3F70D0ITX-INGREDIENT-F42465B9CDEE
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.78063
Jx
1.76717
Jy
1.8887
Bic
0.59511
Cic
1.21936
Phi
2.03102
Sic
0.69515
Log D
0.872
Sc 0
16
Sc 1
18
Sc 2
24
Type
Other ingredients
Alog P
0.875
Chi 0
10.7947
Chi 1
7.93265
Chi 2
6.77365
In Ch I
InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
Mol Wt
215.216
Pmi X
52.1667
Energy
65.37
Sc 3 C
4
Sc 3 P
32
Smiles
C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
Zagreb
84
Chi 3 C
0.67354
Chi 3 P
5.89365
Chi V 0
8.34374
Chi V 1
4.83636
Chi V 2
3.25633
Kappa 1
11.1111
Kappa 2
5.10416
Kappa 3
2.48828
Mol Log P
1.558
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
57.535
Chi 3 Ch
0
Dipole X
-3.10878
Dipole Y
-1.94408
Dipole Z
-0.00009
Iac Mean
1.70952
In Ch Ikey
QANMHLXAZMSUEX-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
板蓝根
Admet Bbb
-0.977
Chi V 3 C
0.25173
Chi V 3 P
2.23315
Es Sum D O
0
Es Sum T N
0
E Adj Equ
196.08
E Adj Mag
268.078
Hba Count
4
Hbd Count
2
Iac Total
42.7381
Jurs Rasa
0.67654
Jurs Rncg
0.20585
Jurs Rncs
5.02883
Jurs Rpcg
0.22839
Jurs Rpcs
2.09619
Jurs Rpsa
0.32345
Jurs Sasa
379.135
Jurs Tasa
256.501
Jurs Tpsa
122.634
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
59.9939
Shadow Xz
34.7429
Shadow Yz
20.8492
Shadow Nu
3.64027
Tcm Name2
BAN LAN GEN
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/4705.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
3.66659
Es Sum Aa N
12.227
Es Sum Aa O
5.217
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
8.89988
Kappa 2 Am
3.65131
Kappa 3 Am
1.63768
Num Hdonors
2
Num Chains
1
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
8.467
Es Sum Aa Nh
2.989
Es Sum Aaa C
1.45
Es Sum Aas C
1.574
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
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.16
Es Sum Sss N
0
Jurs Dpsa 1
-0.90459
Jurs Dpsa 3
48.4016
Jurs Fnsa 1
0.50119
Jurs Fnsa 2
-0.78185
Jurs Fnsa 3
-0.08633
Jurs Fpsa 1
0.4988
Jurs Fpsa 2
0.38408
Jurs Fpsa 3
0.04133
Jurs Pnsa 1
190.02
Jurs Pnsa 2
-296.426
Jurs Pnsa 3
-32.7299
Jurs Ppsa 1
189.115
Jurs Ppsa 3
15.6717
Jurs Wnsa 1
72.043
Jurs Wnsa 2
-112.385
Jurs Wnsa 3
-12.4091
Jurs Wpsa 1
71.7001
Jurs Wpsa 3
5.94167
Num Pi Bonds
0
Tcm Name En
Indigowoad Root
Admet Psa 2 D
74.202
Es Count Aa N
3
Es Count Aa O
1
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
0.581
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
6
Num H Donors
2
Admet Alog P98
1.136
Admet Ext Ppb
-10.833
Drug Likeness
0.693
Es Count Aa Ch
5
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
2
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
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
15
Organic Count
16
Rad Of Gyration
3.06634
Shadow Xyfrac
0.62944
Shadow Xzfrac
0.82437
Shadow Yzfrac
0.79629
Strain Energy
30.04
Es Count Ss Ch2
1
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
215.081
Molecular Sasa
397.1
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3862
Shadow Ylength
7.69503
Shadow Zlength
3.40254
Admet Bbb Level
3
Isomeric Smiles
C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
Molecular Savol
353.188
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.85049
Admet Solubility
-2.689
Canonical Smiles
C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
Herb Alias Names
525-79-16-Furfurylaminopurine6-Furfuryladenine6-(Furfurylamino)purineN6-FurfuryladenineCytokininN-FurfuryladenineN-(furan-2-ylmethyl)-9H-purin-6-amineN-(furan-2-ylmethyl)-7H-purin-6-amine
Minimized Energy
35.33
Molecular Weight
215.080
Molecular Volume
148.51
Molecular Weight
215.21 g/mol
Molecule Formula
C10H9N5O
Num Macro Chains
0
Molecular Formula
C10H9N5O
Molecular Formula
C10H9N5O
Molecular Formula
C10H9N5O
Num Rotatable Bonds
3
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
112.475
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.097
Admet Ext Hepatotoxic
9.25565
Admet Unknown Alog P98
0
Molecular Surface Area
217.08
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
79.63
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.283
Admet Ext Ppb Applicability#Md
12.3742
Fda Maximum Daily Dose (Fdamdd)
0.594
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.5812
Admet Ext Ppb Applicability#Mdpvalue
0.037823
Molecular Fractional Polar Surface Area
0.366
Admet Ext Hepatotoxic Applicability#Md
9.52337
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.222837
Quantitative Estimate Of Drug Likeness（Qed）
0.668