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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9708
- Core Entity Id
- 13959
- Source Entity Count
- 1
- Preferred Name
- Adrenaline(i)
- Name En
- Pubchem Id
- 247704
- Smiles Canonical
- CNCC(C1=CC(=C(C=C1)O)O)O
- Molecular Formula
- C9H13NO3
- Molecular Weight
- 183.2070
- Inchikey
- UCTWMZQNUQWSLP-SECBINFHSA-N
- Inchi
- InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1
- Isomeric Smiles
- CNC[C@H](C1=CC(=C(C=C1)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.3506
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5100
- Polar Surface Area
- 72.7200
- Molecular Volume
- 151.2600
- Alogp
- 0.3720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adrenaline(I)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Adrenaline(i)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Adrenaline(i)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
adrenaline(i)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-adrenaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-adrenaline
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-epinephrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-epinephrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-adrenaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-adrenaline
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Benzenediol, 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Benzenediol, 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
150-05-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
150-05-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-(+)-Epinephrine
Role
alias
Source
HERB_v2
Preferred
No
Name
D-(+)-Epinephrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Racepinefrine, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Racepinefrine, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Adrenaline
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Adrenaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
牛肾;鲫鱼;蟾酥;猬心肝;猬脑
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU SHEN;JI YU,CHAN CHU;WEI XIN GAN;WEI NAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ox Kidney ;Crucian Carp;Toad Skin Secretion Cake ;Hedgehog Heart and Liver ;Hedgehog Brain
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-adrenaline(+)-epinephrine(S)-adrenaline1,2-Benzenediol, 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]-150-05-04-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diolD-(+)-EpinephrineRacepinefrine, (S)-d-Adrenaline牛肾;鲫鱼;蟾酥;猬心肝;猬脑NIU SHEN;JI YU,CHAN CHU;WEI XIN GAN;WEI NAOOx Kidney ;Crucian Carp;Toad Skin Secretion Cake ;Hedgehog Heart and Liver ;Hedgehog Brain
Cross References
Trusted external identifiers retained for this final record.
Hit
C1104
Herb
HBIN014743
Tcmid
26026
Sym Map
SMIT22212
Pub Chem
247704
Tcmbank
TCMBANKIN029144TCMBANKIN055003
Itcmdb Generated
ITX-INGREDIENT-9D5A5C8DD485ITX-INGREDIENT-584B78C2E33E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.2389
Jx
2.74243
Jy
2.86461
Bic
0.80972
Cic
0.46153
Phi
3.38594
Sic
0.87527
Log D
-0.391
Sc 0
13
Sc 1
13
Sc 2
17
Type
Other ingredients
Alog P
0.372
Chi 0
9.84493
Chi 1
6.14706
Chi 2
5.29365
In Ch I
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1
Mol Wt
183.207
Pmi X
36.195
Energy
14.36
Sc 3 C
4
Sc 3 P
20
Smiles
CNCC(C1=CC(=C(C=C1)O)O)O
Zagreb
60
Chi 3 C
0.87377
Chi 3 P
4.18749
Chi V 0
7.35814
Chi V 1
3.99392
Chi V 2
2.82162
Kappa 1
11.0769
Kappa 2
5.02422
Kappa 3
3
Mol Log P
0.3505999999999999
Sc 3 Ch
0
Version
v2
Alog P Mr
48.656
Chi 3 Ch
0
Dipole X
0.28955
Dipole Y
1.40727
Dipole Z
0.63841
Iac Mean
1.57005
In Ch Ikey
UCTWMZQNUQWSLP-SECBINFHSA-N
Is Chiral
0
Suppress
0
Tcm Name
牛肾;鲫鱼;蟾酥;猬心肝;猬脑
Admet Bbb
-1.23
Chi V 3 C
0.31661
Chi V 3 P
1.78171
Es Sum D O
0
Es Sum T N
0
E Adj Equ
122.405
E Adj Mag
172.974
Hba Count
0
Hbd Count
4
Iac Total
40.8215
Jurs Rasa
0.55711
Jurs Rncg
0.24839
Jurs Rncs
9.90063
Jurs Rpcg
0.31793
Jurs Rpcs
2.0733
Jurs Rpsa
0.44288
Jurs Sasa
350.726
Jurs Tasa
195.395
Jurs Tpsa
155.332
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
53.196
Shadow Xz
35.9822
Shadow Yz
19.2954
Shadow Nu
2.92152
Tcm Name2
NIU SHEN;JI YU,CHAN CHU;WEI XIN GAN;WEI NAO
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/198.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.57221
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
27.624
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.1429
Kappa 2 Am
4.3397
Kappa 3 Am
2.49899
Num Hdonors
4
Num Chains
4
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
4.261
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.178
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
1.725
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.805
Es Sum Sss N
0
Jurs Dpsa 1
-260.396
Jurs Dpsa 3
62.8373
Jurs Fnsa 1
0.87122
Jurs Fnsa 2
-1.35747
Jurs Fnsa 3
-0.17046
Jurs Fpsa 1
0.12877
Jurs Fpsa 2
0.04116
Jurs Fpsa 3
0.0087
Jurs Pnsa 1
305.561
Jurs Pnsa 2
-476.097
Jurs Pnsa 3
-59.7842
Jurs Ppsa 1
45.1654
Jurs Ppsa 3
3.05315
Jurs Wnsa 1
107.168
Jurs Wnsa 2
-166.98
Jurs Wnsa 3
-20.9679
Jurs Wpsa 1
15.8407
Jurs Wpsa 3
1.07082
Num Pi Bonds
0
Tcm Name En
Ox Kidney ;Crucian Carp;Toad Skin Secretion Cake ;Hedgehog Heart and Liver ;Hedgehog Brain
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
0.406
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.67
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
4
Admet Alog P98
0.373
Admet Ext Ppb
-16.6854
Drug Likeness
0.51
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
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
4
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
2.13055
Shadow Xyfrac
0.67676
Shadow Xzfrac
0.73888
Shadow Yzfrac
0.71717
Strain Energy
15.41
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
183.09
Molecular Sasa
363.389
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9278
Shadow Ylength
6.58992
Shadow Zlength
4.08272
Admet Bbb Level
3
Isomeric Smiles
CNC[C@H](C1=CC(=C(C=C1)O)O)O
Molecular Savol
317.814
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.16848
Admet Solubility
-0.088
Canonical Smiles
CNCC(C1=CC(=C(C=C1)O)O)O
Herb Alias Names
150-05-0(S)-adrenaline(+)-adrenaline(+)-epinephrineD-(+)-Epinephrine4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diolRacepinefrine, (S)-d-AdrenalineD-Epinephrine1,2-Benzenediol, 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]-
Minimized Energy
-1.05
Molecular Volume
151.26
Molecular Weight
183.204
Num Macro Chains
0
Molecular Formula
C9H13NO3
Molecular Formula
C9H13NO3
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
138.243
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.908
Admet Ext Hepatotoxic
-8.15741
Admet Unknown Alog P98
0
Molecular Surface Area
199.05
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
0.38
Admet Ext Ppb Applicability#Md
8.18041
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.7088
Admet Ext Ppb Applicability#Mdpvalue
0.999959
Molecular Fractional Polar Surface Area
0.365
Admet Ext Hepatotoxic Applicability#Md
6.94656
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000602
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.99648