NP-MRD: Showing NP-Card for (1r,2r,4s,12r,13r,16z)-13-hydroxy-25-{9h-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1²,²².0²,¹².0⁴,¹¹]heptacosa-16,25-dien-7-one (NP0318774)

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Record Information

Version

2.0

Created at

2022-09-11 19:27:59 UTC

Updated at

2022-09-11 19:27:59 UTC

NP-MRD ID

NP0318774

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,4s,12r,13r,16z)-13-hydroxy-25-{9h-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1²,²².0²,¹².0⁴,¹¹]heptacosa-16,25-dien-7-one

Description

Manzamine E belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. (1r,2r,4s,12r,13r,16z)-13-hydroxy-25-{9h-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1²,²².0²,¹².0⁴,¹¹]heptacosa-16,25-dien-7-one was first documented in 2003 (PMID: 12828469). Based on a literature review a small amount of articles have been published on Manzamine E (PMID: 30063132) (PMID: 27447204) (PMID: 18520099).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112221282D          

 42 49  0  0  1  0            999 V2000
    4.5181    1.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519    0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309112221282D          

 42 49  0  0  1  0            999 V2000
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    0.7799   -0.5020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9282    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.8438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395    1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204   -0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229   -1.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -1.8478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3929   -2.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455   -1.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225   -1.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511   -1.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281   -1.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -2.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -2.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -3.3330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -4.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -4.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   -5.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -4.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -3.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -0.7793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6258   -0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085   -1.0363    0.0000 C   0  0  2  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 22 23  1  6  0  0  0
 22 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  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 33 38  2  0  0  0  0
 30 38  1  0  0  0  0
 39 25  1  6  0  0  0
 11 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 13 41  1  0  0  0  0
 22 42  1  0  0  0  0
 42  6  1  1  0  0  0
 11 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318774

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@]12CC\C=C/CCCCN3CC[C@@H](C(=C1)C1=NC=CC4=C1NC1=C4C=CC=C1)[C@]1(C[C@@H]4CCC(=O)CCCN4[C@@H]21)C3

> <INCHI_IDENTIFIER>
InChI=1S/C36H44N4O2/c41-26-10-9-20-40-25(13-14-26)22-35-24-39-19-8-4-2-1-3-7-17-36(42,34(35)40)23-29(30(35)16-21-39)32-33-28(15-18-37-32)27-11-5-6-12-31(27)38-33/h1,3,5-6,11-12,15,18,23,25,30,34,38,42H,2,4,7-10,13-14,16-17,19-22,24H2/b3-1-/t25-,30-,34+,35-,36+/m0/s1

> <INCHI_KEY>
LTHULOBARTYAMF-MRKPLWHLSA-N

> <FORMULA>
C36H44N4O2

> <MOLECULAR_WEIGHT>
564.774

> <EXACT_MASS>
564.346426673

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.16081541399475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,12R,13R,16Z)-13-hydroxy-25-{9H-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1^{2,22}.0^{2,12}.0^{4,11}]heptacosa-16,25-dien-7-one

> <JCHEM_LOGP>
4.831681582666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.854616641058833

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.060285278859357

> <JCHEM_PKA_STRONGEST_BASIC>
10.97187660247227

> <JCHEM_POLAR_SURFACE_AREA>
72.46000000000001

> <JCHEM_REFRACTIVITY>
169.25309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,12R,13R,16Z)-13-hydroxy-25-{9H-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1^{2,22}.0^{2,12}.0^{4,11}]heptacosa-16,25-dien-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  O   UNK     0       8.434   2.155   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.190   1.247   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.553  -0.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.752  -1.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.255  -1.928   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.940  -1.127   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.577   0.370   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.379   1.685   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.875   2.048   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.442   0.658   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.456  -0.937   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.733   0.578   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.559   1.575   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.745   2.537   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.247   2.876   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.735   2.478   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.867   1.434   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.385  -0.016   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.169  -1.541   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.269  -2.791   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.892  -3.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.352  -3.449   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.600  -4.969   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.902  -3.967   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.272  -2.970   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.722  -3.487   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -2.895  -2.490   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -4.346  -3.008   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.623  -4.522   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.449  -5.520   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.999  -5.002   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -1.058  -6.222   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -1.928  -7.493   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.564  -8.989   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.679 -10.052   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.156  -9.619   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.520  -8.122   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.405  -7.059   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.005  -1.455   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.168  -0.457   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.891   1.057   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.629  -1.934   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   42                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    2                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   39   42                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   41                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   42                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   26   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33   30                                                  
CONECT   39   25   11   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   13                                                       
CONECT   42   22    6   11                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₄N₄O₂

Average Mass

564.7740 Da

Monoisotopic Mass

564.34643 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@]12CC\C=C/CCCCN3CC[C@@H](C(=C1)C1=NC=CC4=C1NC1=C4C=CC=C1)[C@]1(C[C@@H]4CCC(=O)CCCN4[C@@H]21)C3

InChI Identifier

InChI=1S/C36H44N4O2/c41-26-10-9-20-40-25(13-14-26)22-35-24-39-19-8-4-2-1-3-7-17-36(42,34(35)40)23-29(30(35)16-21-39)32-33-28(15-18-37-32)27-11-5-6-12-31(27)38-33/h1,3,5-6,11-12,15,18,23,25,30,34,38,42H,2,4,7-10,13-14,16-17,19-22,24H2/b3-1-/t25-,30-,34+,35-,36+/m0/s1

InChI Key

LTHULOBARTYAMF-MRKPLWHLSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Beta-carboline
Pyridoindole
Azaspirodecane
Indole
Indole or derivatives
Piperidine
Pyridine
N-alkylpyrrolidine
Benzenoid
Tertiary alcohol
Pyrrolidine
Pyrrole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Cyclic ketone
Ketone
Azacycle
Organoheterocyclic compound
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organic nitrogen 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00026661

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

102585990

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Simithy J, Fuanta NR, Alturki M, Hobrath JV, Wahba AE, Pina I, Rath J, Hamann MT, DeRuiter J, Goodwin DC, Calderon AI: Slow-Binding Inhibition of Mycobacterium tuberculosis Shikimate Kinase by Manzamine Alkaloids. Biochemistry. 2018 Aug 14;57(32):4923-4933. doi: 10.1021/acs.biochem.8b00231. Epub 2018 Jul 31. [PubMed:30063132 ]
Palem JR, Mudit M, Hsia SV, Sayed KAE: Discovery and preliminary structure-activity relationship of the marine natural product manzamines as herpes simplex virus type-1 inhibitors. Z Naturforsch C J Biosci. 2017 Jan 1;72(1-2):49-54. doi: 10.1515/znc-2016-0080. [PubMed:27447204 ]
Zhang B, Higuchi R, Miyamoto T, Van Soest RW: Neuritogenic activity-guided isolation of a free base form manzamine A from a marine sponge, Acanthostrongylophora aff. ingens (Thiele, 1899). Chem Pharm Bull (Tokyo). 2008 Jun;56(6):866-9. doi: 10.1248/cpb.56.866. [PubMed:18520099 ]
Rao KV, Santarsiero BD, Mesecar AD, Schinazi RF, Tekwani BL, Hamann MT: New manzamine alkaloids with activity against infectious and tropical parasitic diseases from an Indonesian sponge. J Nat Prod. 2003 Jun;66(6):823-8. doi: 10.1021/np020592u. [PubMed:12828469 ]
LOTUS database [Link]

Showing NP-Card for (1r,2r,4s,12r,13r,16z)-13-hydroxy-25-{9h-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1²,²².0²,¹².0⁴,¹¹]heptacosa-16,25-dien-7-one (NP0318774)

MOL for NP0318774 ((1r,2r,4s,12r,13r,16z)-13-hydroxy-25-{9h-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1²,²².0²,¹².0⁴,¹¹]heptacosa-16,25-dien-7-one)

3D MOL for NP0318774 ((1r,2r,4s,12r,13r,16z)-13-hydroxy-25-{9h-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1²,²².0²,¹².0⁴,¹¹]heptacosa-16,25-dien-7-one)

3D SDF for NP0318774 ((1r,2r,4s,12r,13r,16z)-13-hydroxy-25-{9h-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1²,²².0²,¹².0⁴,¹¹]heptacosa-16,25-dien-7-one)

3D-SDF for NP0318774 ((1r,2r,4s,12r,13r,16z)-13-hydroxy-25-{9h-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1²,²².0²,¹².0⁴,¹¹]heptacosa-16,25-dien-7-one)

PDB for NP0318774 ((1r,2r,4s,12r,13r,16z)-13-hydroxy-25-{9h-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1²,²².0²,¹².0⁴,¹¹]heptacosa-16,25-dien-7-one)

3D PDB for NP0318774 ((1r,2r,4s,12r,13r,16z)-13-hydroxy-25-{9h-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1²,²².0²,¹².0⁴,¹¹]heptacosa-16,25-dien-7-one)

SMILES for NP0318774 ((1r,2r,4s,12r,13r,16z)-13-hydroxy-25-{9h-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1²,²².0²,¹².0⁴,¹¹]heptacosa-16,25-dien-7-one)

INCHI for NP0318774 ((1r,2r,4s,12r,13r,16z)-13-hydroxy-25-{9h-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1²,²².0²,¹².0⁴,¹¹]heptacosa-16,25-dien-7-one)

Structure for NP0318774 ((1r,2r,4s,12r,13r,16z)-13-hydroxy-25-{9h-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1²,²².0²,¹².0⁴,¹¹]heptacosa-16,25-dien-7-one)

3D Structure for NP0318774 ((1r,2r,4s,12r,13r,16z)-13-hydroxy-25-{9h-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1²,²².0²,¹².0⁴,¹¹]heptacosa-16,25-dien-7-one)