NP-MRD: Showing NP-Card for (3s,3ar,4s,5r,6s,6ar,10s,14r,17as)-1,5,6,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,4h,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione (NP0207094)

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Record Information

Version

2.0

Created at

2022-09-05 03:34:25 UTC

Updated at

2022-09-05 03:34:26 UTC

NP-MRD ID

NP0207094

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,3ar,4s,5r,6s,6ar,10s,14r,17as)-1,5,6,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,4h,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione

Description

Armochaetoglasin k belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Thus, armochaetoglasin K is considered to be a cytochalasin. (3s,3ar,4s,5r,6s,6ar,10s,14r,17as)-1,5,6,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,4h,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione was first documented in 2022 (PMID: 33487054). Based on a literature review very few articles have been published on Armochaetoglasin k.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205342D          

 40 44  0  0  1  0            999 V2000
    5.0466   -2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208   -2.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756   -3.5192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4158   -3.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -3.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -3.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -2.4267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7692   -2.8857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8240   -3.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   -2.5215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7912   -2.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -3.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -1.6983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7661   -1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -1.2393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0993    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    2.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    1.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000   -1.6035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1276   -1.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686   -1.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595   -0.9805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2516   -1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469   -0.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 28  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 30  1  1  0  0  0
  9 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END

     RDKit          3D

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   -1.2032   -4.0260    0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 58  1  0
 14 59  1  0
M  END


  Mrv1652309052205342D          

 40 44  0  0  1  0            999 V2000
    5.0466   -2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0993    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    2.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    1.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    1.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -0.2822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -1.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -1.6035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1276   -1.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686   -1.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595   -0.9805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8422   -1.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469   -0.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 20 28  1  0  0  0  0
 23 28  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 30  1  1  0  0  0
  9 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0207094

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](CC3=CNC4=CC=CC=C34)N=C(O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)[C@H](O)CCC2=O)[C@H](O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C32H40N2O6/c1-17-8-7-10-22-29(38)31(4,40)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(39)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24-25,27,29,33,35,38,40H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7+,18-14+/t17-,19-,22-,24-,25+,27-,29-,31+,32+/m0/s1

> <INCHI_KEY>
RDGPYVKATNNNKN-DNGZFULMSA-N

> <FORMULA>
C32H40N2O6

> <MOLECULAR_WEIGHT>
548.68

> <EXACT_MASS>
548.288637016

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.60148535977879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5R,6S,6aR,10S,14R,17aS,17bR)-1,5,6,14-tetrahydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-3H,4H,5H,6H,6aH,9H,10H,13H,14H,15H,16H,17H,17bH-cyclotrideca[e]isoindole-13,17-dione

> <JCHEM_LOGP>
2.84747870843084

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.120873043824389

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.786919606007191

> <JCHEM_PKA_STRONGEST_BASIC>
5.451049593540291

> <JCHEM_POLAR_SURFACE_AREA>
143.20999999999998

> <JCHEM_REFRACTIVITY>
154.01240000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5R,6S,6aR,10S,14R,17aS,17bR)-1,5,6,14-tetrahydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3H,4H,6H,6aH,9H,10H,14H,15H,16H,17bH-cyclotrideca[e]isoindole-13,17-dione

> <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       9.420  -4.855   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.038  -4.176   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.759  -5.033   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.861  -6.569   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.243  -7.249   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.581  -7.426   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.200  -6.746   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.097  -5.210   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.716  -4.530   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.436  -5.387   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.538  -6.923   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.054  -4.707   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.477  -4.541   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.375  -6.186   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.048  -3.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.430  -2.490   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.231  -2.313   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.451  -0.789   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.347   0.284   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.724   1.777   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.261   2.960   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.559   4.264   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.052   3.886   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.332   4.743   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.713   4.063   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.816   2.526   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.536   1.670   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.154   2.349   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.968  -0.527   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.473  -1.847   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.211  -2.109   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.613  -2.993   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.972  -1.996   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.608  -2.729   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.349  -0.503   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.886  -0.400   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.458  -1.830   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.306  -2.852   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.936  -2.639   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.234  -1.810   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   32                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   32                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   20   23                                                  
CONECT   29   18   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    9   17   33                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    2   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₀N₂O₆

Average Mass

548.6800 Da

Monoisotopic Mass

548.28864 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](CC3=CNC4=CC=CC=C34)N=C(O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)[C@H](O)CCC2=O)[C@H](O)[C@]1(C)O

InChI Identifier

InChI=1S/C32H40N2O6/c1-17-8-7-10-22-29(38)31(4,40)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(39)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24-25,27,29,33,35,38,40H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7+,18-14+/t17-,19-,22-,24-,25+,27-,29-,31+,32+/m0/s1

InChI Key

RDGPYVKATNNNKN-DNGZFULMSA-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 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Isoindole or derivatives
Isoindole
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary alcohol
Pyrroline
Pyrrole
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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

Not Available

Chemspider ID

78439225

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590412

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cheng L, Zheng X, Li Q, Wei MS, Chen CM, Zhu HC, Zeng CL, Hao XC, Zhang YH: Armochaetoglasins J and K: new cytochalasans from Chaetomium globosum. Nat Prod Res. 2022 Jul;36(14):3603-3609. doi: 10.1080/14786419.2021.1872568. Epub 2021 Jan 25. [PubMed:33487054 ]
LOTUS database [Link]

Showing NP-Card for (3s,3ar,4s,5r,6s,6ar,10s,14r,17as)-1,5,6,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,4h,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione (NP0207094)

MOL for NP0207094 ((3s,3ar,4s,5r,6s,6ar,10s,14r,17as)-1,5,6,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,4h,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione)

3D MOL for NP0207094 ((3s,3ar,4s,5r,6s,6ar,10s,14r,17as)-1,5,6,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,4h,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione)

3D SDF for NP0207094 ((3s,3ar,4s,5r,6s,6ar,10s,14r,17as)-1,5,6,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,4h,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione)

3D-SDF for NP0207094 ((3s,3ar,4s,5r,6s,6ar,10s,14r,17as)-1,5,6,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,4h,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione)

PDB for NP0207094 ((3s,3ar,4s,5r,6s,6ar,10s,14r,17as)-1,5,6,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,4h,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione)

3D PDB for NP0207094 ((3s,3ar,4s,5r,6s,6ar,10s,14r,17as)-1,5,6,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,4h,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione)

SMILES for NP0207094 ((3s,3ar,4s,5r,6s,6ar,10s,14r,17as)-1,5,6,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,4h,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione)

INCHI for NP0207094 ((3s,3ar,4s,5r,6s,6ar,10s,14r,17as)-1,5,6,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,4h,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione)

Structure for NP0207094 ((3s,3ar,4s,5r,6s,6ar,10s,14r,17as)-1,5,6,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,4h,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione)

3D Structure for NP0207094 ((3s,3ar,4s,5r,6s,6ar,10s,14r,17as)-1,5,6,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,4h,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione)