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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35570
- Core Entity Id
- 42726
- Source Entity Count
- 1
- Preferred Name
- Zeatin
- Name En
- Pubchem Id
- 449093
- Smiles Canonical
- CC(=CCNC1=NC=NC2=C1NC=N2)CO
- Molecular Formula
- C10H13N5O
- Molecular Weight
- 219.2480
- Inchikey
- UZKQTCBAMSWPJD-FARCUNLSSA-N
- Inchi
- InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+
- Isomeric Smiles
- C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO
- Cas Id
- Ob Score
- 95.8250
- Mol Logp
- 0.7034
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6590
- Polar Surface Area
- 86.7200
- Molecular Volume
- 166.0100
- Alogp
- 0.4880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Zeatin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Trans-zeatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trans-zeatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zeatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zeatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Zeatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zeatin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
zeatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
玉蜀黍; 西葫芦; 一年生山靛; 火麻仁; 猕猴桃; 扁豆; 桃南瓜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YU SHU SHU; XI HU LU; YI NIAN SHENG SHAN DIAN; HUO MA REN; MI HOU TAO; BIAN DOU; TAO NAN GUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Maize; Peachliking Pumpkin; Pumpkin ; AnnuaI Mercury; Hemp Fimble Seed; Yangtao Actinidia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-methyl-4-(1H-purin-6-ylamino)-2-buten-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-methyl-4-(1H-purin-6-ylamino)-2-buten-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-methyl-4-(1H-purin-6-ylamino)-2-buten-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-2-methyl-4-(purin-6-ylamino)-2-buten-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-Zeatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Zeatin
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-Zeatin
Role
alias
Source
HERB_v2
Preferred
No
Name
(E/Z)-Zeatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E/Z)-Zeatin
Role
alias
Source
HERB_v2
Preferred
No
Name
1637-39-4
Role
alias
Source
TCMBank
Preferred
No
Name
1637-39-4
Role
alias
Source
HERB_v2
Preferred
No
Name
1637-39-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-BUTEN-1-OL, 2-METHYL-4-(PURIN-6-YLAMINO)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Buten-1-ol, 2-methyl-4-(1H-purin-6-ylamino)-, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Buten-1-ol, 2-methyl-4-(1H-purin-6-ylamino)-, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Buten-1-ol, 2-methyl-4-(1H-purin-6-ylamino)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-buten-1-ol, 2-methyl-4-(9H-purin-6-ylamino)-, (2E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-methyl-4-(1H-purine-6-ylamino)-2-buten-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
6-(4-Hydroxy-3-methylbut-2-enylamino)purine
Role
alias
Source
TCMBank
Preferred
No
Name
6-[4-hydroxy-3-methyl-but-2-enylamino]adenine
Role
alias
Source
TCMBank
Preferred
No
Name
96088_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0616241
Role
alias
Source
TCMBank
Preferred
No
Name
C00371
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15333
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16522
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001074742
Role
alias
Source
TCMBank
Preferred
No
Name
N6-(4-Hydroxy-3-methyl-2-buten-1-yl)adenine
Role
alias
Source
TCMBank
Preferred
No
Name
N6-(4-Hydroxyisopentenyl)adenine
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017372-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142544-01
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000471895
Role
alias
Source
TCMBank
Preferred
No
Name
ST057583
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00322
Role
alias
Source
TCMBank
Preferred
No
Name
Z0164_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Z0876_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Z1626_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Z2753_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01532631
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC04492895
Role
alias
Source
TCMBank
Preferred
No
Name
Zeatin
Role
alias
Source
HERB_v2
Preferred
No
Name
Zeatin
Role
alias
Source
TCMBank
Preferred
No
Name
Zeatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zeatine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zeatine
Role
alias
Source
TCMBank
Preferred
No
Name
Zeatine
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Zeatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Zeatin
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Zeatin
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Zeatin hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Zeatin-8-14C
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Trans-zeatin玉蜀黍; 西葫芦; 一年生山靛; 火麻仁; 猕猴桃; 扁豆; 桃南瓜YU SHU SHU; XI HU LU; YI NIAN SHENG SHAN DIAN; HUO MA REN; MI HOU TAO; BIAN DOU; TAO NAN GUAMaize; Peachliking Pumpkin; Pumpkin ; AnnuaI Mercury; Hemp Fimble Seed; Yangtao Actinidia(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol(E)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol(E)-2-methyl-4-(1H-purin-6-ylamino)-2-buten-1-ol(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol(E)-2-methyl-4-(purin-6-ylamino)-2-buten-1-ol(E)-Zeatin(E/Z)-Zeatin1637-39-42-BUTEN-1-OL, 2-METHYL-4-(PURIN-6-YLAMINO)-, (E)-2-Buten-1-ol, 2-methyl-4-(1H-purin-6-ylamino)-, (2E)-2-Buten-1-ol, 2-methyl-4-(1H-purin-6-ylamino)-, (E)-2-buten-1-ol, 2-methyl-4-(9H-purin-6-ylamino)-, (2E)-2-methyl-4-(1H-purine-6-ylamino)-2-buten-1-ol2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol6-(4-Hydroxy-3-methylbut-2-enylamino)purine6-[4-hydroxy-3-methyl-but-2-enylamino]adenine96088_FLUKABRN 0616241C00371CHEBI:15333CHEBI:16522InChI=1/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2MLS001074742N6-(4-Hydroxy-3-methyl-2-buten-1-yl)adenineN6-(4-Hydroxyisopentenyl)adenineNCGC00017372-01NCGC00142544-01SMR000471895ST057583TNP00322Z0164_SIGMAZ0876_SIGMAZ1626_SIGMAZ2753_SIGMAZINC01532631ZINC04492895Zeatinetrans-Zeatin hydrochloridetrans-Zeatin-8-14C
Cross References
Trusted external identifiers retained for this final record.
Cas
1637-39-4
Herb
HBIN046863HBIN048860
Npass
NPC4147NPC57279
Tcmid
22959
Tcmsp
MOL005031
Sym Map
SMIT00589
Tcm Id
1176411765136951369613855138561896541
Pub Chem
449093
Tcmbank
TCMBANKIN054915TCMBANKIN058901
Drug Bank
DB11337
Etcm Ingredient
Zeatin
Itcmdb Generated
ITX-INGREDIENT-C71FD6C1C2C2ITX-INGREDIENT-E00C9B45A6D9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57781
Jx
2.02497
Jy
2.15052
Bic
0.79092
Cic
0.42218
Phi
3.11214
Sic
0.89445
Log D
0.486
Sc 0
16
Sc 1
17
Sc 2
22
Type
Other ingredients
Alog P
0.488
Chi 0
11.3805
Chi 1
7.80886
Chi 2
6.49014
In Ch I
InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+
Mol Wt
219.248
Pmi X
59.7644
Energy
43.35
Sc 3 C
4
Sc 3 P
28
Smiles
CC(=CCNC1=NC=NC2=C1NC=N2)COn1c(N([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])O[H])c(nc([H])[nH]2)c2nc1[H]
Zagreb
78
Chi 3 C
0.75809
Chi 3 P
5.44196
Chi V 0
8.93511
Chi V 1
4.95434
Chi V 2
3.41151
Kappa 1
12.4567
Kappa 2
6.07438
Kappa 3
3.25
Mol Log P
0.7033999999999998
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
62.89
Chi 3 Ch
0
Dipole X
-6.87315
Dipole Y
-3.68481
Dipole Z
-0.00063
Iac Mean
1.65333
In Ch Ikey
UZKQTCBAMSWPJD-FARCUNLSSA-N
Is Chiral
0
Ob Score
95.82595.8252586195.825259
Suppress
0
Tcm Name
玉蜀黍; 西葫芦; 一年生山靛; 火麻仁; 猕猴桃; 扁豆; 桃南瓜
Admet Bbb
-1.351
Chi V 3 C
0.37182
Chi V 3 P
2.18662
Es Sum D O
0
Es Sum T N
0
E Adj Equ
177.862
E Adj Mag
240.215
Hba Count
3
Hbd Count
3
Iac Total
47.9468
Jurs Rasa
0.62267
Jurs Rncg
0.22593
Jurs Rncs
10.5546
Jurs Rpcg
0.20392
Jurs Rpcs
1.82239
Jurs Rpsa
0.37732
Jurs Sasa
402.623
Jurs Tasa
250.704
Jurs Tpsa
151.919
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
63.6465
Shadow Xz
35.6641
Shadow Yz
20.7553
Shadow Nu
3.73479
Tcm Name2
YU SHU SHU; XI HU LU; YI NIAN SHENG SHAN DIAN; HUO MA REN; MI HOU TAO; BIAN DOU; TAO NAN GUA
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/9096.mol2
Reference
6, 660, 658
Chi V 3 Ch
0
Dipole Mag
7.79858
Es Sum Aa N
12.265
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.831
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.5639
Kappa 2 Am
4.71363
Kappa 3 Am
2.36439
Num Hdonors
3
Num Chains
2
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
3.06
Es Sum Aa Nh
2.912
Es Sum Aaa C
1.428
Es Sum Aas C
0.688
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.903
Es Sum Dss C
0.916
Es Sum S Ch3
1.866
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.117
Es Sum Sss N
0
Jurs Dpsa 1
-64.4867
Jurs Dpsa 3
61.5937
Jurs Fnsa 1
0.58008
Jurs Fnsa 2
-1.0065
Jurs Fnsa 3
-0.11659
Jurs Fpsa 1
0.41991
Jurs Fpsa 2
0.29138
Jurs Fpsa 3
0.03639
Jurs Pnsa 1
233.555
Jurs Pnsa 2
-405.238
Jurs Pnsa 3
-46.9389
Jurs Ppsa 1
169.068
Jurs Ppsa 3
14.6549
Jurs Wnsa 1
94.0347
Jurs Wnsa 2
-163.158
Jurs Wnsa 3
-18.8987
Jurs Wpsa 1
68.0709
Jurs Wpsa 3
5.90038
Num Pi Bonds
0
Tcm Name En
Maize; Peachliking Pumpkin; Pumpkin ; AnnuaI Mercury; Hemp Fimble Seed; Yangtao Actinidia
Admet Psa 2 D
82.463
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.675
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
3
Admet Alog P98
0.348
Admet Ext Ppb
-12.6442
Drug Likeness
0.659
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
1
Es Count Dss C
1
Es Count S Ch3
1
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
13
Num Ring Bonds
10
Organic Count
16
Rad Of Gyration
3.1023
Shadow Xyfrac
0.65264
Shadow Xzfrac
0.82552
Shadow Yzfrac
0.79487
Strain Energy
24.56
Es Count Ss Ch2
2
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
219.112
Molecular Sasa
414.881
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.7024
Shadow Ylength
7.67739
Shadow Zlength
3.40108
Admet Bbb Level
3
Isomeric Smiles
C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO
Molecular Savol
364.669
Molecule Weight
219.28
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.60829
Admet Solubility
-1.375
Canonical Smiles
CC(=CCNC1=NC=NC2=C1NC=N2)CO
Herb Alias Names
Zeatin1637-39-4(E)-ZeatinZeatine(E)-2-methyl-4-(1H-purin-6-ylamino)-2-buten-1-ol(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol2-Buten-1-ol, 2-methyl-4-(1H-purin-6-ylamino)-, (2E)-(E/Z)-Zeatin
Minimized Energy
18.79
Molecular Weight
219.110
Molecular Volume
166.01
Molecular Weight
219.24 g/mol219.243
Molecule Formula
C10H13N5O
Num Macro Chains
0
Molecular Formula
C10H13N5O
Molecular Formula
C10H13N5O
Molecular Formula
C10H13N5O
Num Rotatable Bonds
4
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
131.238
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.503
Admet Ext Hepatotoxic
4.30464
Admet Unknown Alog P98
0
Molecular Surface Area
240.62
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
6
Molecular Polar Surface Area
86.72
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.316
Admet Ext Ppb Applicability#Md
12.786
Fda Maximum Daily Dose (Fdamdd)
0.132
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
21.8
Admet Ext Ppb Applicability#Mdpvalue
0.011349
Molecular Fractional Polar Surface Area
0.36
Admet Ext Hepatotoxic Applicability#Md
11.7297
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000473
Quantitative Estimate Of Drug Likeness（Qed）
0.641