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Herb: 7Ingredient: 1Target: 13Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28266
- Core Entity Id
- 34603
- Source Entity Count
- 1
- Preferred Name
- Octopamine
- Name En
- Pubchem Id
- 4581
- Smiles Canonical
- NC[C@H](O)c1ccc(O)cc1
- Molecular Formula
- C8H11NO2
- Molecular Weight
- 153.1810
- Inchikey
- QHGUCRYDKWKLMG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
- Isomeric Smiles
- C1=CC(=CC=C1C(CN)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.3843
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5750
- Polar Surface Area
- 66.4800
- Molecular Volume
- 125.1900
- Alogp
- 0.1830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Octopamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Octopamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Octopamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Octopamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Octopamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
octopamine
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
(+/-)-octopamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
(+/-)-octopamine
Role
alias
Source
TCMBank
Preferred
No
Name
1-(4-Hydroxyphenyl)-2-aminoethanol
Role
alias
Source
TCMBank
Preferred
No
Name
1-(4-Hydroxyphenyl)-2-aminoethanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
104-14-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
104-14-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-2-(4-hydroxyphenyl)ethan-1-aminium
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-hydroxy-2-(4-hydroxyphenyl)ethan-1-aminium
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-2-(4-hydroxyphenyl)ethanaminium
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-hydroxy-2-(4-hydroxyphenyl)ethanaminium
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2-Amino-1-hydroxyethyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2-Amino-1-hydroxyethyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2-ammonio-1-hydroxyethyl)phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2-ammonio-1-hydroxyethyl)phenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-(2-azaniumyl-1-hydroxyethyl)phenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-(2-azaniumyl-1-hydroxyethyl)phenol
Role
alias
Source
TCMBank
Preferred
No
Name
Analet
Role
alias
Source
itcmdb_public
Preferred
No
Name
Analet
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM36022
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM36022
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:58025
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:58025
Role
alias
Source
SymMap_v2
Preferred
No
Name
D,L-Octopamine
Role
alias
Source
TCMBank
Preferred
No
Name
D,L-Octopamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Norden
Role
alias
Source
itcmdb_public
Preferred
No
Name
Norden
Role
alias
Source
HERB_v2
Preferred
No
Name
Norphen
Role
alias
Source
HERB_v2
Preferred
No
Name
Norphen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Norsympathol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Norsympathol
Role
alias
Source
HERB_v2
Preferred
No
Name
Norsympatol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Norsympatol
Role
alias
Source
HERB_v2
Preferred
No
Name
Norsynephrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Norsynephrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
octopaminium
Role
alias
Source
TCMBank
Preferred
No
Name
octopaminium
Role
alias
Source
SymMap_v2
Preferred
No
Name
octopaminium cation
Role
alias
Source
SymMap_v2
Preferred
No
Name
octopaminium cation
Role
alias
Source
TCMBank
Preferred
No
Name
octopaminium(1+)
Role
alias
Source
SymMap_v2
Preferred
No
Name
octopaminium(1+)
Role
alias
Source
TCMBank
Preferred
No
Name
octopaminum
Role
alias
Source
itcmdb_public
Preferred
No
Name
octopaminum
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Hydroxyphenylethanolamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Hydroxyphenylethanolamine
Role
alias
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 aurantium(+/-)-octopamine1-(4-Hydroxyphenyl)-2-aminoethanol104-14-32-hydroxy-2-(4-hydroxyphenyl)ethan-1-aminium2-hydroxy-2-(4-hydroxyphenyl)ethanaminium4-(2-Amino-1-hydroxyethyl)phenol4-(2-ammonio-1-hydroxyethyl)phenol4-(2-azaniumyl-1-hydroxyethyl)phenolAnaletBDBM36022CHEBI:58025D,L-OctopamineNordenNorphenNorsympatholNorsympatolNorsynephrineoctopaminiumoctopaminium cationoctopaminium(1+)octopaminump-Hydroxyphenylethanolamine6.消食药(8-8)digestant medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
104-14-3
Hit
C0260
Herb
HBIN037807
Npass
NPC145638
Tcmid
23261
Sym Map
SMIT18322
Tcm Id
2147
Pub Chem
4581
Tcmbank
TCMBANKIN039995
Etcm Ingredient
octopamine
Itcmdb Generated
ITX-INGREDIENT-95D00F08B14B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.73215
Jx
2.74132
Jy
2.82629
Bic
0.7176
Cic
0.72727
Phi
2.5932
Sic
0.78977
Log D
-0.679
Sc 0
11
Sc 1
11
Sc 2
14
Type
Other ingredients
Alog P
0.183
Chi 0
8.26758
Chi 1
5.23638
Chi 2
4.40548
In Ch I
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
Mol Wt
153.181
Pmi X
21.9043
Energy
14
Sc 3 C
3
Sc 3 P
16
Smiles
c1([H])c([H])c([C@]([H])(C([H])([H])N([H])[H])O[H])c([H])c([H])c1O[H]
Zagreb
50
37 Flag
37
Chi 3 C
0.69104
Chi 3 P
3.5092
Chi V 0
6.06563
Chi V 1
3.40834
Chi V 2
2.34303
C Count
8
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.5
Mol Log P
0.3842999999999995
N Count
1
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
42.188
Chi 3 Ch
0
Dipole X
0.00561
Dipole Y
0.44403
Dipole Z
-0.47791
Iac Mean
1.54789
In Ch Ikey
QHGUCRYDKWKLMG-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
代代花 Citrus aurantium
Admet Bbb
-1.176
Chi V 3 C
0.26204
Chi V 3 P
1.50112
Es Sum D O
0
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
0
Hbd Count
3
Iac Total
34.0537
Jurs Rasa
0.53463
Jurs Rncg
0.30601
Jurs Rncs
12.1317
Jurs Rpcg
0.49203
Jurs Rpcs
6.29844
Jurs Rpsa
0.46536
Jurs Sasa
310.357
Jurs Tasa
165.929
Jurs Tpsa
144.428
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
45.0221
Shadow Xz
31.7898
Shadow Yz
17.5579
Shadow Nu
2.74193
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/6.消食药(8-8)/代代花 Citrus aurantium/3D/Octopamine .mol2
Chi V 3 Ch
0
Dipole Mag
0.65237
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
18.111
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.199
Kappa 2 Am
3.47911
Kappa 3 Am
2.01189
Num Hdonors
3
Num Chains
3
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
6.335
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.919
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
5.229
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-212.297
Jurs Dpsa 3
58.4294
Jurs Fnsa 1
0.84202
Jurs Fnsa 2
-1.06496
Jurs Fnsa 3
-0.18074
Jurs Fpsa 1
0.15797
Jurs Fpsa 2
0.02929
Jurs Fpsa 3
0.00752
Jurs Pnsa 1
261.327
Jurs Pnsa 2
-330.517
Jurs Pnsa 3
-56.0937
Jurs Ppsa 1
49.0298
Jurs Ppsa 3
2.3357
Jurs Wnsa 1
81.1045
Jurs Wnsa 2
-102.578
Jurs Wnsa 3
-17.4091
Jurs Wpsa 1
15.2167
Jurs Wpsa 3
0.7249
Num Pi Bonds
0
Tcm Name En
Citrus aurantium
Level1 Name
6.消食药(8-8)
Admet Psa 2 D
68.17
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.199
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.63
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
3
Admet Alog P98
0.183
Admet Ext Ppb
-13.393
Drug Likeness
0.575
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
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
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.85375
Shadow Xyfrac
0.69515
Shadow Xzfrac
0.73363
Shadow Yzfrac
0.74333
Strain Energy
14.73
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
153.079
Molecular Sasa
326.833
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9002
Shadow Ylength
5.94173
Shadow Zlength
3.97534
Level1 Name En
digestant medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=CC=C1C(CN)O)O
Molecular Savol
285.963
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.09354
Admet Solubility
-0.031
Canonical Smiles
C1=CC(=CC=C1C(CN)O)O
Herb Alias Names
104-14-3Norsynephrine4-(2-Amino-1-hydroxyethyl)phenolNorsympatolNorsympatholNordenNorphenAnaletoctopaminum
Minimized Energy
-0.73
Molecular Weight
153.080
Molecular Volume
125.19
Molecular Weight
153.178
Num Macro Chains
0
Molecular Formula
C8H11NO2
Molecular Formula
C8H11NO2
Molecular Formula
C8H11NO2
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
140.186
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.001
Admet Ext Hepatotoxic
-7.59918
Admet Unknown Alog P98
0
Molecular Surface Area
167.5
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
3
Molecular Polar Surface Area
66.48
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.428
Admet Ext Ppb Applicability#Md
7.98126
Fda Maximum Daily Dose (Fdamdd)
0.748
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.1404
Admet Ext Ppb Applicability#Mdpvalue
0.999989
Molecular Fractional Polar Surface Area
0.396
Admet Ext Hepatotoxic Applicability#Md
7.03848
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000218
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.994772
Quantitative Estimate Of Drug Likeness（Qed）
0.575