NP-MRD: Showing NP-Card for (1s,12r,15r)-1-hydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-2,14,20-trione (NP0206643)

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Record Information

Version

2.0

Created at

2022-09-05 02:58:06 UTC

Updated at

2022-09-05 02:58:06 UTC

NP-MRD ID

NP0206643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,12r,15r)-1-hydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-2,14,20-trione

Description

13-Oxofumitremorgin B belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. (1s,12r,15r)-1-hydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-2,14,20-trione was first documented in 2019 (PMID: 30822136). Based on a literature review very few articles have been published on 13-Oxofumitremorgin B.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052204582D          

 35 39  0  0  1  0            999 V2000
    7.2522    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8086    1.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844    1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3360    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    0.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741   -0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468   -0.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -2.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409    0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324    0.3054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5101   -0.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334   -1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233   -0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    0.8192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -0.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737    1.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2400    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    1.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422    2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    1.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859    2.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091    1.6351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2314    2.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    2.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END


  Mrv1652309052204582D          

 35 39  0  0  1  0            999 V2000
    7.2522    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8086    1.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844    1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3360    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    0.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741   -0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468   -0.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -2.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409    0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324    0.3054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5101   -0.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334   -1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233   -0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    0.8192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -0.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737    1.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2400    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    1.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422    2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    1.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859    2.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091    1.6351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2314    2.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    2.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0206643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C(=C1)N(CC=C(C)C)C1=C2C(=O)[C@@]2(O)N([C@@H]1C=C(C)C)C(=O)[C@H]1CCCN1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H31N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,34H,6-7,11-12H2,1-5H3/t19-,21-,27+/m1/s1

> <INCHI_KEY>
PKXCLEPXRNTYPU-ZOIIRCJOSA-N

> <FORMULA>
C27H31N3O5

> <MOLECULAR_WEIGHT>
477.561

> <EXACT_MASS>
477.22637111

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
50.996795843564634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,12R,15R)-1-hydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraene-2,14,20-trione

> <JCHEM_LOGP>
3.1838561300000014

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.722460003401068

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.396423490564304

> <JCHEM_PKA_STRONGEST_BASIC>
-4.770658540491655

> <JCHEM_POLAR_SURFACE_AREA>
92.08000000000001

> <JCHEM_REFRACTIVITY>
132.8114

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12R,15R)-1-hydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraene-2,14,20-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      13.537   4.006   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.709   2.707   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.171   2.775   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.460   4.141   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.922   4.209   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.094   2.911   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.575   2.657   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.347   1.134   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.725   0.446   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.978  -1.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.421  -1.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.674  -3.131   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.486  -4.111   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.117  -3.671   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.805   1.544   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.343   1.477   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.914   0.570   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.686  -0.953   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.890  -1.912   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.662  -3.435   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.324  -1.348   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       3.709   1.529   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.276   0.965   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.048  -0.558   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.071   1.924   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.448   1.671   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.159   3.037   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.079   4.135   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.299   3.447   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       2.732   4.011   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.960   5.534   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.937   3.052   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.165   4.575   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.370   3.616   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.598   5.139   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9    6   16                                                  
CONECT   16   15    3                                                       
CONECT   17    8   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   32                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   22   33   34                                             
CONECT   33   32                                                            
CONECT   34   32    7   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₁N₃O₅

Average Mass

477.5610 Da

Monoisotopic Mass

477.22637 Da

IUPAC Name

(1S,12R,15R)-1-hydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraene-2,14,20-trione

Traditional Name

(1S,12R,15R)-1-hydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraene-2,14,20-trione

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C(=C1)N(CC=C(C)C)C1=C2C(=O)[C@@]2(O)N([C@@H]1C=C(C)C)C(=O)[C@H]1CCCN1C2=O

InChI Identifier

InChI=1S/C27H31N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,34H,6-7,11-12H2,1-5H3/t19-,21-,27+/m1/s1

InChI Key

PKXCLEPXRNTYPU-ZOIIRCJOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
N-alkylindole
Alpha-amino acid or derivatives
Indole
2,5-dioxopiperazine
Aryl alkyl ketone
Aryl ketone
Dioxopiperazine
Anisole
N-alkylpiperazine
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Piperazine
1,4-diazinane
Heteroaromatic compound
Vinylogous amide
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Lactam
Ketone
Carboxamide group
Azacycle
Ether
Carboxylic acid derivative
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	3.18	ChemAxon
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.08 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.81 m³·mol⁻¹	ChemAxon
Polarizability	51 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

21185396

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139071667

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang PL, Wang G, Xu FQ, Liu JS, Wang JT, Zhang R, Liu HT, Hu JM, Wang GK, Wu PY: Aspergilolide, a steroid lactone produced by an endophytic fungus Aspergillus sp. MBL1612 isolated from Paeonia ostii. Nat Prod Res. 2019 Aug;33(15):2133-2138. doi: 10.1080/14786419.2018.1488706. Epub 2018 Dec 22. [PubMed:30822136 ]
LOTUS database [Link]

Showing NP-Card for (1s,12r,15r)-1-hydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-2,14,20-trione (NP0206643)

MOL for NP0206643 ((1s,12r,15r)-1-hydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-2,14,20-trione)

3D MOL for NP0206643 ((1s,12r,15r)-1-hydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-2,14,20-trione)

3D SDF for NP0206643 ((1s,12r,15r)-1-hydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-2,14,20-trione)

3D-SDF for NP0206643 ((1s,12r,15r)-1-hydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-2,14,20-trione)

PDB for NP0206643 ((1s,12r,15r)-1-hydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-2,14,20-trione)

3D PDB for NP0206643 ((1s,12r,15r)-1-hydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-2,14,20-trione)

SMILES for NP0206643 ((1s,12r,15r)-1-hydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-2,14,20-trione)

INCHI for NP0206643 ((1s,12r,15r)-1-hydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-2,14,20-trione)

Structure for NP0206643 ((1s,12r,15r)-1-hydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-2,14,20-trione)

3D Structure for NP0206643 ((1s,12r,15r)-1-hydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-2,14,20-trione)