NP-MRD: Showing NP-Card for (+)-Isotetrandrine (NP0067507)

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Record Information

Version

1.0

Created at

2022-04-28 12:21:35 UTC

Updated at

2022-04-28 12:21:36 UTC

NP-MRD ID

NP0067507

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Isotetrandrine

Description

(1S,15R)-10,21,22,26-tetramethoxy-16,31-dimethyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.1³,⁷.1⁹,¹³.1¹⁵,¹⁹.0²⁸,³².0²³,³⁴]Hexatriaconta-3(36),4,6,9,11,13(35),19,21,23(34),25,27,32-dodecaene belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. (+)-Isotetrandrine is found in Berberis aemulans, Berberis brandisiana, Berberis candidula, Berberis crataegina , Berberis duclouxiana, Berberis glauca , Berberis japonica, Berberis poirettii, Berberis sibirica , Berberis thunbergii , Berberis vulgaris , Berberis vulgaris ssp.australis , Cocculus laurifolius, Cocculus laurifolius DC., Cyclea barbata Miers , Laurelia sempervirens, Limaciopsis loangensis Engl., Mahonia japonica, Mahonia siamensis Takeda(stem bark), Pycnarrhena australiana Muell., Pycnarrhena manillensis Vidal, Pycnarrhena novoguineensis, Sinomenium diversifolium Diels, Stephania cepharantha , Stephania cepharantha Hayata , Stephania delavayi Diels, Stephania dicentrinifera H.S.Lo & M.Yang, Stephania dielsiana Y.C.Wu, Stephania elegans, Stephania elegans Hook.& Thoms., Stephania erecta, Stephania erecta Craib., Stephania hainanensis H.S.Lo & Y., Stephania pierii, Stephania pierrei Diels , Thalictrum atriplex, Thalictrum faberi, Thalictrum foetidum , Thalictrum foliolosum , Thalictrum glandulosissimum, Thalictrum microgynum, Thalictrum thunbergii, Thalictrum petaloideum, Thalictrum simplex, Tiliacora funifera Engl.ex Diels, Triclisia gilletii (De Wild.) Staner and Xylopia columbiana. It was first documented in 2022 (PMID: 35487686). Based on a literature review a significant number of articles have been published on (1S,15R)-10,21,22,26-tetramethoxy-16,31-dimethyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.1³,⁷.1⁹,¹³.1¹⁵,¹⁹.0²⁸,³².0²³,³⁴]Hexatriaconta-3(36),4,6,9,11,13(35),19,21,23(34),25,27,32-dodecaene (PMID: 35487685) (PMID: 35487684) (PMID: 35487683) (PMID: 35487682).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282214212D          

 46 52  0  0  1  0            999 V2000
   -1.4115   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   -1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118   -0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    0.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6548    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    1.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    0.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374    1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4457   -3.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6481    1.1414    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
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 22 46  1  0  0  0  0
M  END

     RDKit          3D

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 29 71  1  0
 17 59  1  6
 16 57  1  0
 16 58  1  0
 15 56  1  0
  7 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 24 64  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
M  END


  Mrv1652304282214212D          

 46 52  0  0  1  0            999 V2000
   -1.4115   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   -1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118   -0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    0.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6548    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    1.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    0.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374    1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531    0.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    0.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7734    0.7758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    1.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0479    0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632   -0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974   -1.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132   -0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040    0.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -2.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734   -2.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255   -2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -2.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209   -2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -1.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1901   -2.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -2.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -2.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -3.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -3.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701   -3.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457   -3.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101   -3.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498   -4.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    1.1414    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  2 39  1  0  0  0  0
 37 40  1  0  0  0  0
 34 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0067507

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C[C@H]3N(C)CCC4=CC(OC)=C(OC)C(OC5=CC6=C(CCN(C)[C@H]6CC6=CC(OC1=C2)=CC=C6)C=C5OC)=C34

> <INCHI_IDENTIFIER>
InChI=1S/C38H42N2O6/c1-39-14-12-25-20-32(42-4)34-22-28(25)29(39)17-23-8-7-9-27(16-23)45-33-19-24(10-11-31(33)41-3)18-30-36-26(13-15-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-11,16,19-22,29-30H,12-15,17-18H2,1-6H3/t29-,30+/m0/s1

> <INCHI_KEY>
WTXHFWYAETTXNF-XZWHSSHBSA-N

> <FORMULA>
C38H42N2O6

> <MOLECULAR_WEIGHT>
622.762

> <EXACT_MASS>
622.30428708

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
67.27548925099916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,15R)-10,21,22,26-tetramethoxy-16,31-dimethyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.1^{3,7}.1^{9,13}.1^{15,19}.0^{28,32}.0^{23,34}]hexatriaconta-3(36),4,6,9(35),10,12,19,21,23(34),25(33),26,28(32)-dodecaene

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
6.478262634666667

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.154879386045737

> <JCHEM_POLAR_SURFACE_AREA>
61.86

> <JCHEM_REFRACTIVITY>
180.1145999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,15R)-10,21,22,26-tetramethoxy-16,31-dimethyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.1^{3,7}.1^{9,13}.1^{15,19}.0^{28,32}.0^{23,34}]hexatriaconta-3(36),4,6,9(35),10,12,19,21,23(34),25(33),26,28(32)-dodecaene

> <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      -2.635  -1.393   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.638  -2.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.123  -2.291   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.395  -0.841   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.601   0.333   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.116   0.057   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.385   1.128   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.956   1.030   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.067   2.296   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.829   3.669   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.894   0.947   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.936   2.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.342   2.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.590   1.808   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.433   0.276   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.027  -0.354   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.779   0.548   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.277   0.002   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.812  -1.758   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.681  -0.626   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.086   0.003   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       7.044   1.448   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       5.995   2.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.556   1.533   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.361   0.220   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.585  -1.110   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.349  -2.447   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.888  -2.454   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.665  -1.124   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.901   0.213   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.530  -4.113   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.297  -5.035   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.901  -4.385   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.640  -5.269   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.906  -4.608   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.873  -3.465   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       0.355  -4.915   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      -1.160  -5.191   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.157  -4.017   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.785  -5.963   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.775  -6.803   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.171  -7.453   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.432  -6.569   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.859  -7.353   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.120  -8.913   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.676   2.131   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   39                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   46                                                  
CONECT   23   22   14   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   27   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35    3   37                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38    2                                                       
CONECT   40   37                                                            
CONECT   41   34   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   32   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   22                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂N₂O₆

Average Mass

622.7620 Da

Monoisotopic Mass

622.30429 Da

IUPAC Name

(1S,15R)-10,21,22,26-tetramethoxy-16,31-dimethyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.1^{3,7}.1^{9,13}.1^{15,19}.0^{28,32}.0^{23,34}]hexatriaconta-3(36),4,6,9(35),10,12,19,21,23(34),25(33),26,28(32)-dodecaene

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C[C@H]3N(C)CCC4=CC(OC)=C(OC)C(OC5=CC6=C(CCN(C)[C@H]6CC6=CC(OC1=C2)=CC=C6)C=C5OC)=C34

InChI Identifier

InChI=1S/C38H42N2O6/c1-39-14-12-25-20-32(42-4)34-22-28(25)29(39)17-23-8-7-9-27(16-23)45-33-19-24(10-11-31(33)41-3)18-30-36-26(13-15-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-11,16,19-22,29-30H,12-15,17-18H2,1-6H3/t29-,30+/m0/s1

InChI Key

WTXHFWYAETTXNF-XZWHSSHBSA-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
Berberis aemulans	Plant	KNApSAcK
Berberis brandisiana	Plant	KNApSAcK
Berberis candidula	Plant	KNApSAcK
Berberis crataegina	Plant	KNApSAcK
Berberis duclouxiana	LOTUS Database	35616633
Berberis glauca	Plant	KNApSAcK
Berberis japonica	Plant	KNApSAcK
Berberis poirettii	Plant	KNApSAcK
Berberis sibirica	Plant	KNApSAcK
Berberis thunbergii	Plant	KNApSAcK
Berberis vulgaris	Plant	KNApSAcK
Berberis vulgaris ssp.australis	Plant	KNApSAcK
Cocculus laurifolius	LOTUS Database	35616633
Cocculus laurifolius DC.	Plant	KNApSAcK
Cyclea barbata	Plant	KNApSAcK
Laurelia sempervirens	Plant	KNApSAcK
Limaciopsis loangensis Engl.	Plant	KNApSAcK
Mahonia japonica	Plant	KNApSAcK
Mahonia siamensis Takeda(stem bark)	Plant	KNApSAcK
Pycnarrhena australiana Muell.	Plant	KNApSAcK
Pycnarrhena manillensis Vidal	Plant	KNApSAcK
Pycnarrhena novoguineensis	LOTUS Database	35616633
Sinomenium diversifolium Diels	Plant	KNApSAcK
Stephania cephalantha	Plant	KNApSAcK
Stephania cepharantha Hayata	Plant	KNApSAcK
Stephania delavayi	Plant	KNApSAcK
Stephania dicentrinifera H.S.Lo & M.Yang	Plant	KNApSAcK
Stephania dielsiana Y.C.Wu	Plant	KNApSAcK
Stephania elegans	LOTUS Database	35616633
Stephania elegans Hook.& Thoms.	Plant	KNApSAcK
Stephania erecta	LOTUS Database	35616633
Stephania erecta Craib.	Plant	KNApSAcK
Stephania hainanensis H.S.Lo & Y.	Plant	KNApSAcK
Stephania pierii	Plant	KNApSAcK
Stephania pierrei Diels	Plant	KNApSAcK
Thalictrum atriplex	Plant	KNApSAcK
Thalictrum faberi	Plant	KNApSAcK
Thalictrum foetidum	Plant	KNApSAcK
Thalictrum foliolosum	Plant	KNApSAcK
Thalictrum glandulosissimum	Plant	KNApSAcK
Thalictrum microgynum	Plant	KNApSAcK
Thalictrum minus var. hypoleucum	Plant	KNApSAcK
Thalictrum petaloideum	Plant	KNApSAcK
Thalictrum simplex	Plant	KNApSAcK
Tiliacora funifera Engl.ex Diels	Plant	KNApSAcK
Triclisia gilletii (De Wild.) Staner	Plant	KNApSAcK
Xylopia columbiana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Tetrahydroisoquinoline
Anisole
Aralkylamine
Alkyl aryl ether
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	5.53	ALOGPS
logP	6.48	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	8.15	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.86 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	180.11 m³·mol⁻¹	ChemAxon
Polarizability	67.28 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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161604992

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ridge KM, Eriksson JE, Pekny M, Goldman RD: Roles of vimentin in health and disease. Genes Dev. 2022 Apr 1;36(7-8):391-407. doi: 10.1101/gad.349358.122. [PubMed:35487686 ]
Comabella M, Sastre-Garriga J, Carbonell-Mirabent P, Fissolo N, Tur C, Malhotra S, Pareto D, Aymerich FX, Rio J, Rovira A, Tintore M, Montalban X: Serum neurofilament light chain levels predict long-term disability progression in patients with progressive multiple sclerosis. J Neurol Neurosurg Psychiatry. 2022 Apr 29. pii: jnnp-2022-329020. doi: 10.1136/jnnp-2022-329020. [PubMed:35487685 ]
Wezenbeek E, Denolf S, Willems TM, Pieters D, Bourgois JG, Philippaerts RM, De Winne B, Wieme M, Van Hecke R, Markey L, Schuermans J, Witvrouw E, Verstockt S: Association between SARS-COV-2 infection and muscle strain injury occurrence in elite male football players: a prospective study of 29 weeks including three teams from the Belgian professional football league. Br J Sports Med. 2022 Apr 29. pii: bjsports-2021-104595. doi: 10.1136/bjsports-2021-104595. [PubMed:35487684 ]
Wagner JL, Smith KJ, Johnson C, Hilaire ML, Medina MS: Best Practices in Syllabus Design. Am J Pharm Educ. 2022 Apr 29:8995. doi: 10.5688/ajpe8995. [PubMed:35487683 ]
Ahlvik-Harju C: Finding more constructive ways forward in the debate over vaccines with increased disability cultural competence. Med Humanit. 2022 Apr 29. pii: medhum-2021-012342. doi: 10.1136/medhum-2021-012342. [PubMed:35487682 ]

Showing NP-Card for (+)-Isotetrandrine (NP0067507)

MOL for NP0067507 ((+)-Isotetrandrine)

3D MOL for NP0067507 ((+)-Isotetrandrine)

3D SDF for NP0067507 ((+)-Isotetrandrine)

3D-SDF for NP0067507 ((+)-Isotetrandrine)

PDB for NP0067507 ((+)-Isotetrandrine)

3D PDB for NP0067507 ((+)-Isotetrandrine)

SMILES for NP0067507 ((+)-Isotetrandrine)

INCHI for NP0067507 ((+)-Isotetrandrine)

Structure for NP0067507 ((+)-Isotetrandrine)

3D Structure for NP0067507 ((+)-Isotetrandrine)