Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 2Herb: 12Ingredient: 1Meta-analysis: 10Target: 22Links: 48
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27864
- Core Entity Id
- 34156
- Source Entity Count
- 1
- Preferred Name
- Noradrenaline
- Name En
- Pubchem Id
- 439260
- Smiles Canonical
- C1=CC(=C(C=C1C(CN)O)O)O
- Molecular Formula
- C8H11NO3
- Molecular Weight
- 169.1800
- Inchikey
- SFLSHLFXELFNJZ-QMMMGPOBSA-N
- Inchi
- InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
- Isomeric Smiles
- C1=CC(=C(C=C1[C@H](CN)O)O)O
- Cas Id
- 51-41-2
- Ob Score
- 23.9618
- Mol Logp
- 0.0899
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4720
- Polar Surface Area
- 86.7100
- Molecular Volume
- 132.0500
- Alogp
- -0.0590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Noradrenaline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-Noradrenaline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-noradrenaline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-noradrenaline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-noradrenaline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
noradrenaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
马齿苋
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA CHI XIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Portulaca oleracea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-(R)-Norepinephrine
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Norepinephrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Norepinephrine bitartrate
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-R-Norepinephrine bitartrate
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-Noradrenaline
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-Noradrenaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Benzenediol, 4-((1R)-2-amino-1-hydroxyethyl)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) (salt)
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (R)-, (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1)
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Benzenediol, 4-[(1R)-2-amino-1-hydroxyethyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
2477-42-1
Role
alias
Source
TCMBank
Preferred
No
Name
24868-01-7
Role
alias
Source
TCMBank
Preferred
No
Name
2595AH
Role
alias
Source
TCMBank
Preferred
No
Name
33404-26-1
Role
alias
Source
TCMBank
Preferred
No
Name
341N180
Role
alias
Source
TCMBank
Preferred
No
Name
350-25-4
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol (L-(+))-bitartrate salt
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(1R)-2-amino-1-hydroxy-ethyl]benzene-1,2-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(1R)-2-amino-1-hydroxy-ethyl]pyrocatechol
Role
alias
Source
TCMBank
Preferred
No
Name
51-40-1
Role
alias
Source
TCMBank
Preferred
No
Name
51-41-2
Role
alias
Source
HERB_v2
Preferred
No
Name
51-41-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
51-41-2
Role
alias
Source
TCMBank
Preferred
No
Name
51-41-2 (Parent)
Role
alias
Source
TCMBank
Preferred
No
Name
73-98-3
Role
alias
Source
TCMBank
Preferred
No
Name
893-91-4
Role
alias
Source
TCMBank
Preferred
No
Name
A7257_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS335520
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS007930222
Role
alias
Source
TCMBank
Preferred
No
Name
API0003624
Role
alias
Source
TCMBank
Preferred
No
Name
API0007150
Role
alias
Source
TCMBank
Preferred
No
Name
Arterenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arterenol
Role
alias
Source
TCMBank
Preferred
No
Name
Arterenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Arterenol bitartrate
Role
alias
Source
TCMBank
Preferred
No
Name
BENZYL ALCOHOL, alpha-(AMINOMETHYL)-3,4-DIHYDROXY-, (-)-, TARTRATE (1:1)
Role
alias
Source
TCMBank
Preferred
No
Name
BG01031160
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002079
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl alcohol, alpha-(aminomethyl)-3,4-dihydroxy-, (-)-, tartrate (1:1) (salt)
Role
alias
Source
TCMBank
Preferred
No
Name
C00547
Role
alias
Source
TCMBank
Preferred
No
Name
C8H11NO3.C4H6O6
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18357
Role
alias
Source
TCMBank
Preferred
No
Name
D00076
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000230
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-095-0
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2089E22
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000230
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000230
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001489
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004057
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006625
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001579
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_000635
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001489
Role
alias
Source
TCMBank
Preferred
No
Name
L(+)-TARTARIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
L-(-)-Noradrenaline (+)-bitartrate salt monohydrate
Role
alias
Source
TCMBank
Preferred
No
Name
L-Noradrenaline
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Noradrenaline
Role
alias
Source
TCMBank
Preferred
No
Name
L-Noradrenaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Noradrenaline bitartrate
Role
alias
Source
TCMBank
Preferred
No
Name
L-Norepinephrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Norepinephrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Levarterenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Levarterenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Levarterenol
Role
alias
Source
TCMBank
Preferred
No
Name
Levarterenol bitartrate
Role
alias
Source
TCMBank
Preferred
No
Name
Levoarterenol
Role
alias
Source
TCMBank
Preferred
No
Name
Levonorepinephrine
Role
alias
Source
TCMBank
Preferred
No
Name
Levophed
Role
alias
Source
itcmdb_public
Preferred
No
Name
Levophed
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-029-943-999
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00159406-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00159406-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00159406-05
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000230
Role
alias
Source
TCMBank
Preferred
No
Name
NOREPINEPHRINE
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 169106
Role
alias
Source
TCMBank
Preferred
No
Name
Nor adrenalin
Role
alias
Source
TCMBank
Preferred
No
Name
Nor adrenalin (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Noradrenalin bitartrate
Role
alias
Source
TCMBank
Preferred
No
Name
Noradrenalin bitartrate, l-
Role
alias
Source
TCMBank
Preferred
No
Name
Noradrenaline (JP15)
Role
alias
Source
TCMBank
Preferred
No
Name
Noradrenaline acid tartrate
Role
alias
Source
TCMBank
Preferred
No
Name
Noradrenaline bitartrate
Role
alias
Source
TCMBank
Preferred
No
Name
Noradrenaline hydrogen tartrate
Role
alias
Source
TCMBank
Preferred
No
Name
Noradrenaline tartrate
Role
alias
Source
TCMBank
Preferred
No
Name
Noradrenaline, tartrate (1:1)
Role
alias
Source
TCMBank
Preferred
No
Name
Norartrinal bitartrate
Role
alias
Source
TCMBank
Preferred
No
Name
Norepinephrine (INN)
Role
alias
Source
TCMBank
Preferred
No
Name
Norepinephrine bitartrate anhydrous
Role
alias
Source
TCMBank
Preferred
No
Name
Norepinephrine hydrogen tartrate
Role
alias
Source
TCMBank
Preferred
No
Name
Norepinephrine tartrate
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP1_001111
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP2_001095
Role
alias
Source
TCMBank
Preferred
No
Name
SGCUT00123
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001048
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1500436
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001064
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000520
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000078
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001068
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001009
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-ZW81GF408B
Role
alias
Source
TCMBank
Preferred
No
Name
ZW81GF408B
Role
alias
Source
TCMBank
Preferred
No
Name
l-Arterenol bitartrate
Role
alias
Source
TCMBank
Preferred
No
Name
l-Arterenol d-bitartrate
Role
alias
Source
TCMBank
Preferred
No
Name
l-Noradrenaline d-bitartrate
Role
alias
Source
TCMBank
Preferred
No
Name
l-Noradrenaline tartrate
Role
alias
Source
TCMBank
Preferred
No
Name
l-Norepinephrine bitartrate
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio705-1
Role
alias
Source
TCMBank
Preferred
No
Name
noradrenaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
noradrenaline
Role
alias
Source
HERB_v2
Preferred
No
Name
norepinephrine
Role
alias
Source
HERB_v2
Preferred
No
Name
norepinephrinum
Role
alias
Source
TCMBank
Preferred
No
Name
to_000024
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Noradrenaline马齿苋MA CHI XIANPortulaca oleracea(-)-(R)-Norepinephrine(-)-Norepinephrine(-)-Norepinephrine bitartrate(-)-R-Norepinephrine bitartrate(R)-Noradrenaline1,2-Benzenediol, 4-((1R)-2-amino-1-hydroxyethyl)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) (salt)1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (R)-1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (R)-, (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1)1,2-Benzenediol, 4-[(1R)-2-amino-1-hydroxyethyl]-2477-42-124868-01-72595AH33404-26-1341N180350-25-44-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol (L-(+))-bitartrate salt4-[(1R)-2-amino-1-hydroxy-ethyl]benzene-1,2-diol4-[(1R)-2-amino-1-hydroxy-ethyl]pyrocatechol51-40-151-41-251-41-2 (Parent)73-98-3893-91-4A7257_SIGMAAIDS335520AKOS007930222API0003624API0007150ArterenolArterenol bitartrateBENZYL ALCOHOL, alpha-(AMINOMETHYL)-3,4-DIHYDROXY-, (-)-, TARTRATE (1:1)BG01031160BSPBio_002079Benzyl alcohol, alpha-(aminomethyl)-3,4-dihydroxy-, (-)-, tartrate (1:1) (salt)C00547C8H11NO3.C4H6O6CHEBI:18357D00076DivK1c_000230EINECS 200-095-0HMS2089E22IDI1_000230KBio1_000230KBio2_001489KBio2_004057KBio2_006625KBio3_001579KBioGR_000635KBioSS_001489L(+)-TARTARIC ACIDL-(-)-Noradrenaline (+)-bitartrate salt monohydrateL-NoradrenalineL-Noradrenaline bitartrateL-NorepinephrineLevarterenolLevarterenol bitartrateLevoarterenolLevonorepinephrineLevophedMolPort-029-943-999NCGC00159406-02NCGC00159406-04NCGC00159406-05NINDS_000230NOREPINEPHRINENSC 169106Nor adrenalinNor adrenalin (TN)Noradrenalin bitartrateNoradrenalin bitartrate, l-Noradrenaline (JP15)Noradrenaline acid tartrateNoradrenaline bitartrateNoradrenaline hydrogen tartrateNoradrenaline tartrateNoradrenaline, tartrate (1:1)Norartrinal bitartrateNorepinephrine (INN)Norepinephrine bitartrate anhydrousNorepinephrine hydrogen tartrateNorepinephrine tartratePDSP1_001111PDSP2_001095SGCUT00123SPBio_001048SPECTRUM1500436Spectrum2_001064Spectrum3_000520Spectrum4_000078Spectrum5_001068Spectrum_001009UNII-ZW81GF408BZW81GF408Bl-Arterenol bitartratel-Arterenol d-bitartratel-Noradrenaline d-bitartratel-Noradrenaline tartratel-Norepinephrine bitartratenchembio705-1norepinephrinumto_0000242.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
51-41-2
Hit
C0255
Herb
HBIN037285HBIN037286
Npass
NPC169207
Tcmid
1569923053
Tcmsp
MOL006654
Sym Map
SMIT08232SMIT16896
Tcm Id
20430204312343223433
Pub Chem
4392606921840
Tcmbank
TCMBANKIN016334TCMBANKIN022518TCMBANKIN055417
Etcm Ingredient
(-)-noradrenalineNoradrenaline
Itcmdb Generated
ITX-INGREDIENT-01BE680B529EITX-INGREDIENT-3FB3A2655758ITX-INGREDIENT-C30C308F26D1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08496
Jx
2.87247
Jy
2.99148
Bic
0.78962
Cic
0.5
Phi
2.77628
Sic
0.86052
Log D
-0.971
Sc 0
12
Sc 1
12
Sc 2
16
Type
Other ingredients
Alog P
-0.059
Chi 0
9.13782
Chi 1
5.64706
Chi 2
4.91323
In Ch I
InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
Mol Wt
169.18
Pmi X
32.7681
Energy
14.3
Sc 3 C
4
Sc 3 P
19
Smiles
C1=CC(=C(C=C1C(CN)O)O)OC1=CC(=C(C=C1C(C[NH3+])O)O)Oc1(O[H])c([H])c([C@]([H])(O[H])C([H])([H])N([H])[H])c([H])c([H])c1O[H]
Zagreb
56
37 Flag
37
Chi 3 C
0.87377
Chi 3 P
4.08742
Chi V 0
6.43549
Chi V 1
3.54861
Chi V 2
2.49965
C Count
8
Kappa 1
10.0833
Kappa 2
4.29687
Kappa 3
2.49307
Mol Log P
0.08989999999999976
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
43.882
Chi 3 Ch
0
Dipole X
0.25449
Dipole Y
1.42898
Dipole Z
0.63065
Iac Mean
1.61883
In Ch Ikey
SFLSHLFXELFNJZ-QMMMGPOBSA-N
Is Chiral
0
Ob Score
23.9618309623.96183123.962
Suppress
0
Tcm Name
马齿苋
Admet Bbb
-1.58
Chi V 3 C
0.31661
Chi V 3 P
1.6075
Es Sum D O
0
Es Sum T N
0
E Adj Equ
110.045
E Adj Mag
160
Hba Count
0
Hbd Count
4
Iac Total
37.2333
Jurs Rasa
0.41738
Jurs Rncg
0.24925
Jurs Rncs
9.98842
Jurs Rpcg
0.32048
Jurs Rpcs
2.16737
Jurs Rpsa
0.58261
Jurs Sasa
324.05
Jurs Tasa
135.255
Jurs Tpsa
188.796
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
48.1405
Shadow Xz
32.355
Shadow Yz
19.0443
Shadow Nu
2.70813
Tcm Name2
MA CHI XIAN
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/马齿苋/structure/noradrenaline.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
1.58256
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
27.204
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.15041
Kappa 2 Am
3.64086
Kappa 3 Am
2.02841
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
4.1
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.037
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
5.198
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-213.431
Jurs Dpsa 3
73.1001
Jurs Fnsa 1
0.82931
Jurs Fnsa 2
-1.28773
Jurs Fnsa 3
-0.21558
Jurs Fpsa 1
0.17068
Jurs Fpsa 2
0.05412
Jurs Fpsa 3
0.01
Jurs Pnsa 1
268.741
Jurs Pnsa 2
-417.287
Jurs Pnsa 3
-69.8582
Jurs Ppsa 1
55.3095
Jurs Ppsa 3
3.24189
Jurs Wnsa 1
87.0855
Jurs Wnsa 2
-135.222
Jurs Wnsa 3
-22.6376
Jurs Wpsa 1
17.9231
Jurs Wpsa 3
1.05053
Num Pi Bonds
0
Tcm Name En
Portulaca oleracea
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
88.986
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
0.087
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.795
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
-0.059
Admet Ext Ppb
-17.007
Drug Likeness
0.472
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
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
4
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
1.92149
Shadow Xyfrac
0.66942
Shadow Xzfrac
0.73766
Shadow Yzfrac
0.71717
Strain Energy
15.16
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
169.074
Molecular Sasa
336.468
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8988
Shadow Ylength
6.59833
Shadow Zlength
4.02444
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C=C1[C@H](CN)O)O)O
Molecular Savol
295.095
Molecule Weight
169.2
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.21749
Admet Solubility
0.12
Canonical Smiles
C1=CC(=C(C=C1C(CN)O)O)O
Herb Alias Names
norepinephrineL-Noradrenaline51-41-2LevarterenolArterenol(R)-Noradrenaline(-)-NorepinephrineL-NorepinephrineLevophed
Minimized Energy
-0.86
Molecular Weight
169.070
Molecular Volume
132.05
Molecular Weight
169.178169.18170.19 g/mol
Num Macro Chains
0
Molecular Formula
C8H11NO3
Molecular Formula
C8H11NO3C8H12NO3+
Molecular Formula
C8H11NO3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
175.688
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.551
Admet Ext Hepatotoxic
-5.49782
Admet Unknown Alog P98
0
Molecular Surface Area
178.8
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
86.71
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.522
Admet Ext Ppb Applicability#Md
8.11835
Fda Maximum Daily Dose (Fdamdd)
0.6090.881
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.8774
Admet Ext Ppb Applicability#Mdpvalue
0.999973
Molecular Fractional Polar Surface Area
0.484
Admet Ext Hepatotoxic Applicability#Md
7.18244
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000036
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.990651
Quantitative Estimate Of Drug Likeness（Qed）
0.472