NP-MRD: Showing NP-Card for (+)-Shearinine E (NP0077157)

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Record Information

Version

2.0

Created at

2022-04-28 22:18:37 UTC

Updated at

2022-04-28 22:18:37 UTC

NP-MRD ID

NP0077157

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Shearinine E

Description

(1S,4R,5S,16R,17S,23S,26S,30R)-26-hydroxy-17-methoxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.0¹,²⁷.0⁴,²⁶.0⁵,²³.0⁶,²¹.0⁸,²⁰.0¹⁰,¹⁸.0¹¹,¹⁶]Tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (+)-Shearinine E is found in Penicillium janthinellum. Based on a literature review very few articles have been published on (1S,4R,5S,16R,17S,23S,26S,30R)-26-hydroxy-17-methoxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.0¹,²⁷.0⁴,²⁶.0⁵,²³.0⁶,²¹.0⁸,²⁰.0¹⁰,¹⁸.0¹¹,¹⁶]Tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200182D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304292200182D          

 45 53  0  0  1  0            999 V2000
    8.1046    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1603   -0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754   -0.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6790    0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3639    0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8789    0.4604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402   -0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690   -0.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302   -1.3687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6745   -0.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9338   -0.1823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2489   -0.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3046   -1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453   -1.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517   -0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -0.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    0.3710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0744    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    1.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.6007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1393    1.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   -1.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    0.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9604   -0.6690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3991    0.0297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8703    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9669    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4958    0.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    0.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9762   -0.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3816   -0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8540    2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5813    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2677   -1.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -2.0836    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
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 26  1  0  0  0  0
 24 27  1  6  0  0  0
 21 27  1  6  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 14 30  1  6  0  0  0
 13 31  1  1  0  0  0
 12 32  1  6  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
  1 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 33 44  1  6  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077157

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H]2C(=CC(C)(C)OC2(C)C)C2=C1C=C1C3=C(NC1=C2)[C@@]1(C)[C@H](C3)CC[C@@]2(O)C3=CC(=O)[C@@H]4O[C@@]3(CC[C@]12C)OC4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H47NO6/c1-32(2)18-24-20-16-25-21(15-22(20)29(42-9)28(24)33(3,4)44-32)23-14-19-10-11-37(41)27-17-26(40)31-34(5,6)45-38(27,43-31)13-12-35(37,7)36(19,8)30(23)39-25/h15-19,28-29,31,39,41H,10-14H2,1-9H3/t19-,28+,29+,31-,35+,36+,37+,38-/m0/s1

> <INCHI_KEY>
BIMXPAWGXRZQSK-IOHNNIKYSA-N

> <FORMULA>
C38H47NO6

> <MOLECULAR_WEIGHT>
613.795

> <EXACT_MASS>
613.340338237

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.76166015103331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,5S,16R,17S,23S,26S,30R)-26-hydroxy-17-methoxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.0^{1,27}.0^{4,26}.0^{5,23}.0^{6,21}.0^{8,20}.0^{10,18}.0^{11,16}]tritriaconta-6(21),8,10(18),11,19,27-hexaen-29-one

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
5.496230654666666

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.7351061841131

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.617460539236443

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4033673270996383

> <JCHEM_POLAR_SURFACE_AREA>
90.01000000000002

> <JCHEM_REFRACTIVITY>
173.11170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5S,16R,17S,23S,26S,30R)-26-hydroxy-17-methoxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.0^{1,27}.0^{4,26}.0^{5,23}.0^{6,21}.0^{8,20}.0^{10,18}.0^{11,16}]tritriaconta-6(21),8,10(18),11,19,27-hexaen-29-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      15.129   0.664   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.233  -0.873   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.954  -1.731   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.571  -1.053   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.467   0.483   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.746   1.342   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      10.974   0.859   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      10.155  -0.445   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.142  -1.627   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.323  -2.931   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.830  -2.555   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.726  -1.018   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.343  -0.340   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.065  -1.199   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.169  -2.735   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.551  -3.413   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.663  -0.514   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.423  -1.561   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.963  -0.916   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.725  -1.831   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.773   0.692   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.006   2.291   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.614   2.565   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.471   1.121   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.860   1.899   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.254   1.205   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.149   0.837   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.574   3.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.517   2.688   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.787  -2.058   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.626   0.512   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.256   0.427   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.726  -1.249   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.545   0.055   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.558   1.237   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.088   2.683   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.605   2.947   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      19.592   1.765   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.062   0.319   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.489  -0.261   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.379  -1.188   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.394   4.473   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.752   3.975   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.300  -2.678   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.349  -3.889   0.000  0.00  0.00           C+0
CONECT    1    2    6   35                                                  
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    8   13   32                                             
CONECT   13   12   14   26   31                                             
CONECT   14   13   15   17   30                                             
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23   28   29                                             
CONECT   23   22   24                                                       
CONECT   24   23   17   25   27                                             
CONECT   25   24   26                                                       
CONECT   26   25   13                                                       
CONECT   27   24   21                                                       
CONECT   28   22                                                            
CONECT   29   22                                                            
CONECT   30   14                                                            
CONECT   31   13                                                            
CONECT   32   12                                                            
CONECT   33    2   34   44                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34    1   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   42   43                                             
CONECT   38   37   39                                                       
CONECT   39   38   34   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37                                                            
CONECT   43   37                                                            
CONECT   44   33   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₇NO₆

Average Mass

613.7950 Da

Monoisotopic Mass

613.34034 Da

IUPAC Name

(1S,4R,5S,16R,17S,23S,26S,30R)-26-hydroxy-17-methoxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.0^{1,27}.0^{4,26}.0^{5,23}.0^{6,21}.0^{8,20}.0^{10,18}.0^{11,16}]tritriaconta-6(21),8,10(18),11,19,27-hexaen-29-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H]2C(=CC(C)(C)OC2(C)C)C2=C1C=C1C3=C(NC1=C2)[C@@]1(C)[C@H](C3)CC[C@@]2(O)C3=CC(=O)[C@@H]4O[C@@]3(CC[C@]12C)OC4(C)C

InChI Identifier

InChI=1S/C38H47NO6/c1-32(2)18-24-20-16-25-21(15-22(20)29(42-9)28(24)33(3,4)44-32)23-14-19-10-11-37(41)27-17-26(40)31-34(5,6)45-38(27,43-31)13-12-35(37,7)36(19,8)30(23)39-25/h15-19,28-29,31,39,41H,10-14H2,1-9H3/t19-,28+,29+,31-,35+,36+,37+,38-/m0/s1

InChI Key

BIMXPAWGXRZQSK-IOHNNIKYSA-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
Penicillium janthinellum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
3-alkylindole
Naphthalene
Indane
Indole
Indole or derivatives
Dihydropyranone
Ketal
Benzenoid
Pyran
Meta-dioxolane
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Ketone
Acetal
Dialkyl ether
Ether
Oxacycle
Azacycle
Organic oxide
Alcohol
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organonitrogen compound
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	5.64	ALOGPS
logP	5.5	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.01 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	173.11 m³·mol⁻¹	ChemAxon
Polarizability	71.76 Å³	ChemAxon
Number of Rings	9	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

17262456

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16104603

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Shearinine E (NP0077157)

MOL for NP0077157 ((+)-Shearinine E)

3D MOL for NP0077157 ((+)-Shearinine E)

3D SDF for NP0077157 ((+)-Shearinine E)

3D-SDF for NP0077157 ((+)-Shearinine E)

PDB for NP0077157 ((+)-Shearinine E)

3D PDB for NP0077157 ((+)-Shearinine E)

SMILES for NP0077157 ((+)-Shearinine E)

INCHI for NP0077157 ((+)-Shearinine E)

Structure for NP0077157 ((+)-Shearinine E)

3D Structure for NP0077157 ((+)-Shearinine E)