NP-MRD: Showing NP-Card for Marcfortine B (NP0066248)

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Record Information

Version

2.0

Created at

2022-04-28 10:26:01 UTC

Updated at

2022-04-28 10:26:01 UTC

NP-MRD ID

NP0066248

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Marcfortine B

Description

(1'R,8S,8'R,10'S)-4,4,11',11'-tetramethyl-4H-3',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,12'-tetracyclo[6.5.2.0¹,¹⁰.0³,⁸]Pentadecan]-14'-ene-9,15'-diol belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Marcfortine B is found in Penicillium roqueforti and Penicillium roqueforti strain B26. Based on a literature review very few articles have been published on (1'R,8S,8'R,10'S)-4,4,11',11'-tetramethyl-4H-3',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,12'-tetracyclo[6.5.2.0¹,¹⁰.0³,⁸]Pentadecan]-14'-ene-9,15'-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212262D          

 34 40  0  0  1  0            999 V2000
    7.9783   -0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6343    1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014    1.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688    1.5727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8689    2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236    3.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6925    2.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3299    0.7656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1014    1.6578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8714    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489    2.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    1.3381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259    0.4407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6893    0.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7711    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050    0.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    1.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2587    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2547    1.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0667    1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1359    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410   -0.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9021   -0.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3388   -0.7704    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
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
  7 11  1  0  0  0  0
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 13 14  1  6  0  0  0
  7 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 12 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
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 11 27  1  0  0  0  0
  3 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END

     RDKit          3D

 67 73  0  0  0  0  0  0  0  0999 V2000
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    6.3015    0.9685   -0.5286 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9558   -1.6846    1.8003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528   -1.7652    1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -2.4457    2.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0972   -1.4651   -0.1665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8895   -1.5400   -1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1514   -0.9315   -1.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762   -0.1174   -2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6135    0.7279   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700   -2.1633    2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282212262D          

 34 40  0  0  1  0            999 V2000
    7.9783   -0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6343    1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2070    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688    1.5727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8689    2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236    3.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6925    2.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3299    0.7656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1014    1.6578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8714    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489    2.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    1.3381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259    0.4407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6893    0.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3050    0.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9027    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2547    1.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3410   -0.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 23 24  2  0  0  0  0
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 11 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0066248

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@@H]2C[C@@]34CCCCN3C[C@]2(C[C@]11C(=O)NC2=C3OC=CC(C)(C)OC3=CC=C12)NC4=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N3O4/c1-23(2)10-12-33-20-17(34-23)8-7-16-19(20)28-22(32)27(16)14-25-15-30-11-6-5-9-26(30,21(31)29-25)13-18(25)24(27,3)4/h7-8,10,12,18H,5-6,9,11,13-15H2,1-4H3,(H,28,32)(H,29,31)/t18-,25-,26+,27-/m0/s1

> <INCHI_KEY>
SGIZPBSMKAKPSO-XROMWOPNSA-N

> <FORMULA>
C27H33N3O4

> <MOLECULAR_WEIGHT>
463.578

> <EXACT_MASS>
463.247106555

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.95445545223613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'R,8S,8'R,10'S)-4,4,11',11'-tetramethyl-9,10-dihydro-4H-3',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,12'-tetracyclo[6.5.2.0^{1,10}.0^{3,8}]pentadecane]-9,15'-dione

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
2.6931617113333335

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.16118066836797

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.453525144542628

> <JCHEM_PKA_STRONGEST_BASIC>
5.950633933085998

> <JCHEM_POLAR_SURFACE_AREA>
79.9

> <JCHEM_REFRACTIVITY>
128.65879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,8S,8'R,10'S)-4,4,11',11'-tetramethyl-10H-3',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,12'-tetracyclo[6.5.2.0^{1,10}.0^{3,8}]pentadecane]-9,15'-dione

> <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      14.893  -0.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.189   0.546   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.117   2.084   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.749   2.791   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.453   1.960   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.525   0.421   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.262   2.936   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.822   4.370   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.991   5.667   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      14.359   4.281   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      11.537   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.949   1.429   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.523   3.095   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.960   3.801   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.931   3.756   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.744   2.498   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.142   0.823   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.753   0.164   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.819  -0.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.293   0.343   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.955   1.876   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.173   2.875   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.539   1.283   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.903   0.568   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       8.141   2.632   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      12.885   0.796   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.683   0.007   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      17.275   3.099   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.791   2.827   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.523   1.472   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.920   0.055   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.437  -0.358   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      20.351  -0.516   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.299  -1.438   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   32                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   11   14                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    4                                                       
CONECT   11    7   12   26   27                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15   25                                             
CONECT   14   13    7                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19   23                                             
CONECT   18   17   12                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   16                                                       
CONECT   23   17   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   13                                                       
CONECT   26   11                                                            
CONECT   27   11                                                            
CONECT   28    3   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31    2                                                       
CONECT   33   31                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₃N₃O₄

Average Mass

463.5780 Da

Monoisotopic Mass

463.24711 Da

IUPAC Name

(1'R,8S,8'R,10'S)-4,4,11',11'-tetramethyl-9,10-dihydro-4H-3',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,12'-tetracyclo[6.5.2.0^{1,10}.0^{3,8}]pentadecane]-9,15'-dione

Traditional Name

(1'R,8S,8'R,10'S)-4,4,11',11'-tetramethyl-10H-3',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,12'-tetracyclo[6.5.2.0^{1,10}.0^{3,8}]pentadecane]-9,15'-dione

CAS Registry Number

Not Available

SMILES

CC1(C)[C@@H]2C[C@@]34CCCCN3C[C@]2(C[C@]11C(=O)NC2=C3OC=CC(C)(C)OC3=CC=C12)NC4=O

InChI Identifier

InChI=1S/C27H33N3O4/c1-23(2)10-12-33-20-17(34-23)8-7-16-19(20)28-22(32)27(16)14-25-15-30-11-6-5-9-26(30,21(31)29-25)13-18(25)24(27,3)4/h7-8,10,12,18H,5-6,9,11,13-15H2,1-4H3,(H,28,32)(H,29,31)/t18-,25-,26+,27-/m0/s1

InChI Key

SGIZPBSMKAKPSO-XROMWOPNSA-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 roqueforti	LOTUS Database	35616633
Penicillium roqueforti strain B26	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Quinolizidine
Piperazino-1,2-a-piperidine
Azaspirodecane
Dihydroindole
Indole or derivatives
Aralkylamine
N-alkylpiperazine
Piperidinone
Dioxepine
Delta-lactam
Alkyl aryl ether
1,4-dioxepine
Benzenoid
Piperidine
Piperazine
1,4-diazinane
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Lactam
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	3.64	ALOGPS
logP	2.69	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.45	ChemAxon
pKa (Strongest Basic)	5.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.9 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	128.66 m³·mol⁻¹	ChemAxon
Polarizability	50.95 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

163041222

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Marcfortine B (NP0066248)

MOL for NP0066248 (Marcfortine B)

3D MOL for NP0066248 (Marcfortine B)

3D SDF for NP0066248 (Marcfortine B)

3D-SDF for NP0066248 (Marcfortine B)

PDB for NP0066248 (Marcfortine B)

3D PDB for NP0066248 (Marcfortine B)

SMILES for NP0066248 (Marcfortine B)

INCHI for NP0066248 (Marcfortine B)

Structure for NP0066248 (Marcfortine B)

3D Structure for NP0066248 (Marcfortine B)