NP-MRD: Showing NP-Card for (+)-Berbamine (NP0050946)

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Record Information

Version

2.0

Created at

2022-04-27 22:25:05 UTC

Updated at

2022-04-27 22:25:05 UTC

NP-MRD ID

NP0050946

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Berbamine

Description

BERBAMINE, also known as D-berbamine or penduline, belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. (+)-Berbamine is found in Atherosperma moschatum , Berberis aemulans, Berberis amurensis , Berberis angulosa, Berberis aquifolium, Berberis aristata , Berberis brandisiana, Berberis candidula, Berberis crataegina, Berberis cretica, Berberis diaphana, Berberis dubia, Berberis glauca , Berberis heterobotrys, Berberis heteropoda, Berberis integerrima, Berberis japonica, Berberis libanotica , Berberis lycium, Berberis oblonga, Berberis orthobotrys, Berberis poirettii, Berberis potaninii, Berberis prattii, Berberis sibirica , Berberis stolonifera, Berberis thunbergii , Berberis turcomanica, Berberis vulgaris , Dehaasia incrassata, Mahonia aquifolium, Mahonia fortunei, Mahonia japonica, Menispermum dauricum , Pycnarrhena manillensis, Pycnarrhena novoguineensis, Rhizoma coptidis, Rhizoma coptis, Stephania cepharantha , Stephania sasakii, Thalictrum atriplex, Thalictrum faberi, Thalictrum foliolosum , Thalictrum glandulosissimum, Thalictrum microgynum, Thalictrum thunbergii, Thalictrum petaloidum and Thalictrum simplex var.brevipes. (+)-Berbamine was first documented in 2022 (PMID: 35468133). Based on a literature review a small amount of articles have been published on BERBAMINE (PMID: 35412420) (PMID: 35269900) (PMID: 35267623) (PMID: 35207560).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200252D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282200252D          

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   -1.7865   -1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    0.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855    0.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    1.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    0.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243    0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580   -0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -0.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127    1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564    0.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7496    0.1413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726    0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9285    0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119   -1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -2.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -2.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466   -3.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -4.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104   -3.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354   -2.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -2.0038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0176   -2.7974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812   -3.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   -2.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -3.9791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416   -1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455   -0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763   -0.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  1 38  1  0  0  0  0
 36 39  1  0  0  0  0
 33 40  2  0  0  0  0
 29 40  1  0  0  0  0
 30 41  1  0  0  0  0
 27 42  1  0  0  0  0
 42 43  2  0  0  0  0
 24 43  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050946

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C3[C@@H](CC4=CC(OC5=CC=C(C[C@@H]6N(C)CCC7=CC(OC)=C(OC3=C1OC)C=C67)C=C5)=C(O)C=C4)N(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1

> <INCHI_KEY>
DFOCUWZXJBAUSQ-URLMMPGGSA-N

> <FORMULA>
C37H40N2O6

> <MOLECULAR_WEIGHT>
608.735

> <EXACT_MASS>
608.288637016

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
66.56108021362209

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,8,10,12(34),18(33),19,21,24,26,31,35-dodecaen-9-ol

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
5.775858492915227

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.841677454978072

> <JCHEM_PKA_STRONGEST_BASIC>
8.166103138228534

> <JCHEM_POLAR_SURFACE_AREA>
72.86

> <JCHEM_REFRACTIVITY>
175.63229999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,8,10,12(34),18(33),19,21,24,26,31,35-dodecaen-9-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -2.118  -2.989   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.611  -2.515   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.418  -0.848   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.672   0.083   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.107  -0.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.335  -2.005   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.311   0.485   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.745  -0.077   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.466   1.609   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.685   2.550   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.305   0.652   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.725   1.471   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.710  -0.070   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.908  -0.967   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.189  -0.181   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.590   1.325   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.197   2.149   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.265   1.548   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.999   0.264   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.422  -1.181   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.964  -1.450   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.535   0.371   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.994   1.445   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.200   0.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.022  -0.711   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.940  -2.245   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.169  -3.113   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.979  -4.305   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.509  -5.078   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.434  -6.654   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.124  -7.486   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.753  -6.731   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.613  -5.158   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.106  -4.415   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.543  -3.740   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       0.033  -5.222   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -1.458  -5.608   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.534  -4.498   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.079  -6.352   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.039  -4.451   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.765  -7.428   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.531  -2.251   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.538  -0.667   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.329  -0.753   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.230  -2.290   0.000  0.00  0.00           C+0
CONECT    1    2    6   38                                                  
CONECT    2    1    3   35                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9                                                            
CONECT   11    3   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   44                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19   23                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   15                                                       
CONECT   22   19                                                            
CONECT   23   18   24                                                       
CONECT   24   23   25   43                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   42                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34    2   36                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37    1                                                       
CONECT   39   36                                                            
CONECT   40   33   29                                                       
CONECT   41   30                                                            
CONECT   42   27   43                                                       
CONECT   43   42   24                                                       
CONECT   44   13   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Value	Source
(+)-Berbamine	MeSH
6,6',7-Trimethoxy-2,2'-dimethylberbaman-12-ol	MeSH
D-Berbamine	MeSH
Berbaman-12-ol, 6,6',7-trimethoxy-2,2'-dimethyl-, dihydrochloride	MeSH
Berbamine dihydrochloride	MeSH
Berbamine hydrochloride	MeSH
Berbamine hydrochloride tetrahydrate	MeSH
Berbamine monohydrochloride	MeSH
Berbamine, (+)	MeSH
Berbamine, (1'beta)-isomer	MeSH
Berbamine, (1beta)-isomer	MeSH
Berbamine, monohydrochloride, tetrahydrate	MeSH
Penduline	MeSH
Pycnamine	MeSH

Chemical Formula

C₃₇H₄₀N₂O₆

Average Mass

608.7350 Da

Monoisotopic Mass

608.28864 Da

IUPAC Name

(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,8,10,12(34),18(33),19,21,24,26,31,35-dodecaen-9-ol

Traditional Name

(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,8,10,12(34),18(33),19,21,24,26,31,35-dodecaen-9-ol

CAS Registry Number

Not Available

SMILES

COC1=CC2=C3[C@@H](CC4=CC(OC5=CC=C(C[C@@H]6N(C)CCC7=CC(OC)=C(OC3=C1OC)C=C67)C=C5)=C(O)C=C4)N(C)CC2

InChI Identifier

InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1

InChI Key

DFOCUWZXJBAUSQ-URLMMPGGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Atherosperma moschatum	Plant	KNApSAcK
Berberis aemulans	Plant	KNApSAcK
Berberis amurensis	Plant	KNApSAcK
Berberis angulosa	LOTUS Database	35616633
Berberis aquifolium	LOTUS Database	35616633
Berberis aristata	Plant	KNApSAcK
Berberis brandisiana	Plant	KNApSAcK
Berberis candidula	Plant	KNApSAcK
Berberis crataegina	LOTUS Database	35616633
Berberis cretica	LOTUS Database	35616633
Berberis diaphana	Plant	KNApSAcK
Berberis dubia	Plant	KNApSAcK
Berberis glauca	Plant	KNApSAcK
Berberis heterobotrys	Plant	KNApSAcK
Berberis heteropoda	LOTUS Database	35616633
Berberis integerrima	LOTUS Database	35616633
Berberis japonica	LOTUS Database	35616633
Berberis libanotica	Plant	KNApSAcK
Berberis lycium	LOTUS Database	35616633
Berberis oblonga	Plant	KNApSAcK
Berberis orthobotrys	LOTUS Database	35616633
Berberis poirettii	Plant	KNApSAcK
Berberis potaninii	Plant	KNApSAcK
Berberis prattii	LOTUS Database	35616633
Berberis sibirica	Plant	KNApSAcK
Berberis stolonifera	LOTUS Database	35616633
Berberis thunbergii	Plant	KNApSAcK
Berberis turcomanica	Plant	KNApSAcK
Berberis vulgaris	Plant	KNApSAcK
Dehaasia incrassata	LOTUS Database	35616633
Mahonia aquifolium	Plant	KNApSAcK
Mahonia fortunei	Plant	KNApSAcK
Mahonia japonica	Plant	KNApSAcK
Menispermum dauricum	Plant	KNApSAcK
Pycnarrhena manillensis	Plant	KNApSAcK
Pycnarrhena novoguineensis	LOTUS Database	35616633
Rhizoma coptidis	-	KNApSAcK
Rhizoma coptis	-	KNApSAcK
Stephania cephalantha	Plant	KNApSAcK
Stephania sasakii	Plant	KNApSAcK
Thalictrum atriplex	Plant	KNApSAcK
Thalictrum faberi	Plant	KNApSAcK
Thalictrum foliolosum	Plant	KNApSAcK
Thalictrum glandulosissimum	Plant	KNApSAcK
Thalictrum microgynum	Plant	KNApSAcK
Thalictrum minus var. hypoleucum	Plant	KNApSAcK
Thalictrum petaloidum	Plant	KNApSAcK
Thalictrum simplex var.brevipes	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Oxyneolignan skeleton
Diaryl ether
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

isoquinolines (CHEBI:3063 )
Isoquinoline alkaloids (C09357 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.54	ALOGPS
logP	5.78	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.84	ChemAxon
pKa (Strongest Basic)	8.17	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.86 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	175.63 m³·mol⁻¹	ChemAxon
Polarizability	66.56 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00001817

Chemspider ID

242126

KEGG Compound ID

C09357

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

275182

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang ZR, Zhang YN, Zhang HQ, Zhang QY, Li N, Li Q, Deng CL, Zhang B, Li XD, Ye HQ: Berbamine hydrochloride potently inhibits SARS-CoV-2 infection by blocking S protein-mediated membrane fusion. PLoS Negl Trop Dis. 2022 Apr 25;16(4):e0010363. doi: 10.1371/journal.pntd.0010363. eCollection 2022 Apr. [PubMed:35468133 ]
Bhatnagar A, Saini R, Dagar P, Mishra A: Molecular modelling and in vitro studies of Daruharidra as a potent alpha-amylase inhibitor. J Biomol Struct Dyn. 2022 Apr 12:1-12. doi: 10.1080/07391102.2022.2058093. [PubMed:35412420 ]
Farooqi AA, Wen R, Attar R, Taverna S, Butt G, Xu B: Regulation of Cell-Signaling Pathways by Berbamine in Different Cancers. Int J Mol Sci. 2022 Mar 2;23(5). pii: ijms23052758. doi: 10.3390/ijms23052758. [PubMed:35269900 ]
Han JM, Kim YJ, Jung HJ: Discovery of a New CaMKII-Targeted Synthetic Lethal Therapy against Glioblastoma Stem-like Cells. Cancers (Basel). 2022 Mar 4;14(5). pii: cancers14051315. doi: 10.3390/cancers14051315. [PubMed:35267623 ]
Galal TM, Al-Yasi HM, Fawzy MA, Abdelkader TG, Hamza RZ, Eid EM, Ali EF: Evaluation of the Phytochemical and Pharmacological Potential of Taif's Rose (Rosa damascena Mill var. trigintipetala) for Possible Recycling of Pruning Wastes. Life (Basel). 2022 Feb 12;12(2). pii: life12020273. doi: 10.3390/life12020273. [PubMed:35207560 ]

Showing NP-Card for (+)-Berbamine (NP0050946)

MOL for NP0050946 ((+)-Berbamine)

3D MOL for NP0050946 ((+)-Berbamine)

3D SDF for NP0050946 ((+)-Berbamine)

3D-SDF for NP0050946 ((+)-Berbamine)

PDB for NP0050946 ((+)-Berbamine)

3D PDB for NP0050946 ((+)-Berbamine)

SMILES for NP0050946 ((+)-Berbamine)

INCHI for NP0050946 ((+)-Berbamine)

Structure for NP0050946 ((+)-Berbamine)

3D Structure for NP0050946 ((+)-Berbamine)