Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 51926
- Core Entity Id
- 94937
- Source Entity Count
- 1
- Preferred Name
- Terbutaline
- Name En
- Pubchem Id
- 24994231
- Smiles Canonical
- CC(C)(C)NC[C@@H](O)c1ccc(O)c(O)c1
- Molecular Formula
- C12H19NO3
- Molecular Weight
- 225.2840
- Inchikey
- PHSMOUBHYUFTDM-LLVKDONJSA-N
- Inchi
- InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8/h4-6,11,13-16H,7H2,1-3H3/t11-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.3040
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 72.7200
- Molecular Volume
- 196.1900
- Alogp
- 1.3040
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Terbutaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
terbutaline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
代代花 Citrus aurantium
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus aurantium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
6.消食药(8-8)
Role
level1_name
Source
TCMBank
Preferred
No
Name
digestant medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
代代花 Citrus aurantiumCitrus aurantium6.消食药(8-8)digestant medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN042215
Etcm Ingredient
terbutaline
Itcmdb Generated
ITX-INGREDIENT-4DA2A0DB2123ITX-INGREDIENT-BB79C0AC4409
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02439
Jx
2.58171
Jy
2.68578
Bic
0.71197
Cic
0.9756
Phi
4.04283
Sic
0.75609
Log D
0.013
Sc 0
16
Sc 1
16
Sc 2
23
Alog P
1.304
Chi 0
12.3449
Chi 1
7.29351
Chi 2
7.60431
Pmi X
52.0108
Energy
22.67
Sc 3 C
8
Sc 3 P
23
Smiles
c1(O[H])c([H])c([C@]([H])(O[H])C([H])([H])N(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[H])c([H])c([H])c1O[H]
Zagreb
78
37 Flag
37
Chi 3 C
2.43443
Chi 3 P
4.79315
Chi V 0
9.85814
Chi V 1
5.24392
Chi V 2
4.89485
C Count
12
Kappa 1
14.0625
Kappa 2
5.55765
Kappa 3
4.81663
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
62.46
Chi 3 Ch
0
Dipole X
0.83637
Dipole Y
1.74372
Dipole Z
0.64202
Iac Mean
1.45828
Is Chiral
0
Tcm Name
代代花 Citrus aurantium
Admet Bbb
-0.942
Chi V 3 C
1.56661
Chi V 3 P
2.20998
Es Sum D O
0
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
0
Hbd Count
4
Iac Total
51.0398
Jurs Rasa
0.64753
Jurs Rncg
0.23088
Jurs Rncs
8.8068
Jurs Rpcg
0.30769
Jurs Rpcs
2.15519
Jurs Rpsa
0.35246
Jurs Sasa
414.767
Jurs Tasa
268.577
Jurs Tpsa
146.19
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
62.2579
Shadow Xz
46.3387
Shadow Yz
25.5315
Shadow Nu
2.35066
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/6.消食药(8-8)/代代花 Citrus aurantium/3D/Terbutaline.mol2
Chi V 3 Ch
0
Dipole Mag
2.03771
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
28.276
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.1264
Kappa 2 Am
4.92788
Kappa 3 Am
4.2269
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.318
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.179
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
6.023
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.16
Es Sum Sss N
0
Jurs Dpsa 1
-343.758
Jurs Dpsa 3
65.458
Jurs Fnsa 1
0.91439
Jurs Fnsa 2
-1.5328
Jurs Fnsa 3
-0.15141
Jurs Fpsa 1
0.0856
Jurs Fpsa 2
0.02827
Jurs Fpsa 3
0.00641
Jurs Pnsa 1
379.263
Jurs Pnsa 2
-635.754
Jurs Pnsa 3
-62.7971
Jurs Ppsa 1
35.5044
Jurs Ppsa 3
2.66091
Jurs Wnsa 1
157.306
Jurs Wnsa 2
-263.69
Jurs Wnsa 3
-26.0462
Jurs Wpsa 1
14.726
Jurs Wpsa 3
1.10366
Num Pi Bonds
0
Tcm Name En
Citrus aurantium
Level1 Name
6.消食药(8-8)
Admet Psa 2 D
75.256
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.396
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.704
Es Sum Sss Nh
0
Es Sum Ssss C
-0.07
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
4
Admet Alog P98
1.304
Admet Ext Ppb
-18.4985
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
3
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 Fragments
1
Num Hydrogens
19
Num Ring Bonds
6
Organic Count
16
Rad Of Gyration
2.58323
Shadow Xyfrac
0.65381
Shadow Xzfrac
0.62017
Shadow Yzfrac
0.63026
Strain Energy
21.45
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
225.136
Molecular Sasa
416.098
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2529
Shadow Ylength
7.18505
Shadow Zlength
5.63793
Level1 Name En
digestant medicinal
Admet Bbb Level
3
Molecular Savol
360.327
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.25034
Admet Solubility
-1.073
Minimized Energy
1.22
Molecular Weight
225.140
Molecular Volume
196.19
Molecular Weight
225.284
Num Macro Chains
0
Molecular Formula
C12H19NO3
Molecular Formula
C12H19NO3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
138.243
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.113
Admet Ext Hepatotoxic
-10.6671
Admet Unknown Alog P98
0
Molecular Surface Area
262.81
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
72.72
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.332
Admet Ext Ppb Applicability#Md
7.08145
Fda Maximum Daily Dose (Fdamdd)
0.960
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4375
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.276
Admet Ext Hepatotoxic Applicability#Md
6.97735
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00951
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.995973
Quantitative Estimate Of Drug Likeness（Qed）
0.629