NP-MRD: Showing NP-Card for (1s,3s,14s)-14-(hydroxymethyl)-3-(3-{[(4s)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione (NP0330155)

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Record Information

Version

2.0

Created at

2022-09-12 15:13:59 UTC

Updated at

2022-09-12 15:14:00 UTC

NP-MRD ID

NP0330155

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3s,14s)-14-(hydroxymethyl)-3-(3-{[(4s)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione

Description

1403-36-7, Also known as chaetomin, belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. (1s,3s,14s)-14-(hydroxymethyl)-3-(3-{[(4s)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione is found in Chaetomium cochliodes. Based on a literature review very few articles have been published on 1403-36-7.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122217142D          

 47 55  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309122217142D          

 47 55  0  0  1  0            999 V2000
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    5.8654   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095   -0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092   -0.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    0.6524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3310    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    0.4466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8688    0.7827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253    1.5279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    1.9031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7301    2.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    2.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093    2.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    1.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732    1.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    1.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729    1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882    1.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267    1.0386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152    0.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -0.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713   -0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054   -2.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180   -2.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350   -2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638   -2.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5054   -3.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2046   -4.0988    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 25  1  6  0  0  0
 25 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  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
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 15 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  2  0  0  0  0
 14 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 12 43  1  0  0  0  0
 38 43  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330155

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(=O)[C@@]23C[C@]4(C(NC5=CC=CC=C45)N2C(=O)[C@]1(CO)SS3)N1C=C(CC23SS[C@](CO)(N(C)C2=O)C(=O)N3C)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H30N6O6S4/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22?,27-,28?,29-,30-,31-/m0/s1

> <INCHI_KEY>
ZRZWBWPDBOVIGQ-VSAZMCCQSA-N

> <FORMULA>
C31H30N6O6S4

> <MOLECULAR_WEIGHT>
710.86

> <EXACT_MASS>
710.110967406

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
69.37165645614272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,14S)-14-(hydroxymethyl)-3-(3-{[(4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

> <JCHEM_LOGP>
3.6254062326666676

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.79109922339659

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.751921327001224

> <JCHEM_PKA_STRONGEST_BASIC>
1.033942400188166

> <JCHEM_POLAR_SURFACE_AREA>
138.66

> <JCHEM_REFRACTIVITY>
182.56159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,14S)-14-(hydroxymethyl)-3-(3-{[(4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       8.228  -4.382   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       9.533  -5.199   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       9.478  -6.738   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.117  -7.460   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.783  -7.555   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.728  -9.094   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.367  -9.816   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      11.076  -6.539   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0      11.113  -5.513   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      10.893  -4.477   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.949  -2.938   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.644  -2.121   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.538  -0.585   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       8.044  -0.211   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       7.468   1.218   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.218   0.253   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.739   0.834   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0       3.488   1.461   0.000  0.00  0.00           S+0
HETATM   19  S   UNK     0       3.594   2.852   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0       2.384   3.552   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.363   4.705   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.146   4.397   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.129   3.836   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.684   5.273   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       5.215   2.473   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       6.836   2.622   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       7.977   3.657   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       9.313   2.892   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.776   3.374   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.925   2.348   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.610   0.841   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.148   0.359   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.999   1.385   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       1.917   1.939   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       0.402   1.662   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.951   0.561   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.368  -0.864   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.226  -1.516   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.710  -1.782   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.181  -3.228   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.170  -4.409   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.687  -4.143   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.215  -2.696   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.199  -5.295   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.559  -4.573   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      12.143  -6.834   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      13.449  -7.651   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8   46                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11   44                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   43                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   38                                                  
CONECT   15   14   16   26   33                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   25   36                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23   34                                             
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   17   26                                                  
CONECT   26   25   15   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   15                                                  
CONECT   34   20   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   17   37                                                  
CONECT   37   36                                                            
CONECT   38   14   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   12   38                                                  
CONECT   44   10   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    5   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  110    0
END

View in JSmol

Synonyms

Value	Source
Chaetomin	MeSH
Chetomin	MeSH

Chemical Formula

C₃₁H₃₀N₆O₆S₄

Average Mass

710.8600 Da

Monoisotopic Mass

710.11097 Da

IUPAC Name

(1S,3S,14S)-14-(hydroxymethyl)-3-(3-{[(4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

Traditional Name

(1S,3S,14S)-14-(hydroxymethyl)-3-(3-{[(4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

CAS Registry Number

Not Available

SMILES

CN1C(=O)[C@@]23C[C@]4(C(NC5=CC=CC=C45)N2C(=O)[C@]1(CO)SS3)N1C=C(CC23SS[C@](CO)(N(C)C2=O)C(=O)N3C)C2=CC=CC=C12

InChI Identifier

InChI=1S/C31H30N6O6S4/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22?,27-,28?,29-,30-,31-/m0/s1

InChI Key

ZRZWBWPDBOVIGQ-VSAZMCCQSA-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

Species Name	Source	Reference
Chaetomium cochliodes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alpha-amino acid or derivatives
Epipolythiodioxopiperazine
N-alkylindole
3-alkylindole
Indole
Dihydroindole
Thiodioxopiperazine
Dioxopiperazine
2,5-dioxopiperazine
N-methylpiperazine
N-alkylpiperazine
1,4-diazinane
Dithiazinane
Piperazine
Substituted pyrrole
Benzenoid
Pyrrolidine
Pyrrole
Tertiary carboxylic acid amide
Heteroaromatic compound
Carboxamide group
Organic disulfide
Lactam
Azacycle
Carboxylic acid derivative
Carbonyl group
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Amine
Primary 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
logP	3.63	ChemAxon
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	1.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.66 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	182.56 m³·mol⁻¹	ChemAxon
Polarizability	69.37 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	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

C00025537

Chemspider ID

78429170

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101603333

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3s,14s)-14-(hydroxymethyl)-3-(3-{[(4s)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione (NP0330155)

MOL for NP0330155 ((1s,3s,14s)-14-(hydroxymethyl)-3-(3-{[(4s)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

3D MOL for NP0330155 ((1s,3s,14s)-14-(hydroxymethyl)-3-(3-{[(4s)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

3D SDF for NP0330155 ((1s,3s,14s)-14-(hydroxymethyl)-3-(3-{[(4s)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

3D-SDF for NP0330155 ((1s,3s,14s)-14-(hydroxymethyl)-3-(3-{[(4s)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

PDB for NP0330155 ((1s,3s,14s)-14-(hydroxymethyl)-3-(3-{[(4s)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

3D PDB for NP0330155 ((1s,3s,14s)-14-(hydroxymethyl)-3-(3-{[(4s)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

SMILES for NP0330155 ((1s,3s,14s)-14-(hydroxymethyl)-3-(3-{[(4s)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

INCHI for NP0330155 ((1s,3s,14s)-14-(hydroxymethyl)-3-(3-{[(4s)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

Structure for NP0330155 ((1s,3s,14s)-14-(hydroxymethyl)-3-(3-{[(4s)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

3D Structure for NP0330155 ((1s,3s,14s)-14-(hydroxymethyl)-3-(3-{[(4s)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)