NP-MRD: Showing NP-Card for 12,17,23-tribromo-7,9,11,18,22,24-hexahydroxy-16-[(2r)-2-hydroxypentyl]-13-[(2s)-2-hydroxypropyl]octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,6,8,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-5,20-dione (NP0211679)

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Record Information

Version

2.0

Created at

2022-09-05 10:03:47 UTC

Updated at

2022-09-05 10:03:48 UTC

NP-MRD ID

NP0211679

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12,17,23-tribromo-7,9,11,18,22,24-hexahydroxy-16-[(2r)-2-hydroxypentyl]-13-[(2s)-2-hydroxypropyl]octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,6,8,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-5,20-dione

Description

Gymnochrome B belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. 12,17,23-tribromo-7,9,11,18,22,24-hexahydroxy-16-[(2r)-2-hydroxypentyl]-13-[(2s)-2-hydroxypropyl]octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,6,8,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-5,20-dione is found in Neogymnocrinus richeri. 12,17,23-tribromo-7,9,11,18,22,24-hexahydroxy-16-[(2r)-2-hydroxypentyl]-13-[(2s)-2-hydroxypropyl]octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,6,8,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-5,20-dione was first documented in 2005 (PMID: 16295543). Based on a literature review very few articles have been published on Gymnochrome B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052212032D          

 49 56  0  0  1  0            999 V2000
    9.8790    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4486    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1786    1.0264    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


  Mrv1652309052212032D          

 49 56  0  0  1  0            999 V2000
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    7.7187    0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -1.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -1.7800    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    2.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    4.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    4.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    5.0800    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385    3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    4.6123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3685    5.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187    4.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.8059    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  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  6  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
  7 43  1  0  0  0  0
 43 44  2  0  0  0  0
 12 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 15 46  1  0  0  0  0
 22 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 32 48  1  0  0  0  0
 42 48  2  0  0  0  0
 47 49  2  0  0  0  0
 29 49  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211679

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@@H](O)CC1=C(Br)C(O)=C2C(=O)C3=C(O)C(Br)=C(O)C4=C5C(=O)C=C(O)C6=C(O)C7=C(O)C(Br)=C(C[C@H](C)O)C8=C7C(=C56)C(=C34)C2=C18

> <INCHI_IDENTIFIER>
InChI=1S/C36H25Br3O10/c1-3-4-9(41)6-11-15-14-10(5-8(2)40)28(37)34(47)25-18(14)21-20-16(12(42)7-13(43)17(20)31(25)44)24-23-22(21)19(15)26(35(48)29(11)38)32(45)27(23)36(49)30(39)33(24)46/h7-9,40-41,43-44,46-49H,3-6H2,1-2H3/t8-,9+/m0/s1

> <INCHI_KEY>
JJLRSYFSJGNZRC-DTWKUNHWSA-N

> <FORMULA>
C36H25Br3O10

> <MOLECULAR_WEIGHT>
857.298

> <EXACT_MASS>
853.899786

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
75.04663626954273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,17,23-tribromo-7,9,11,18,22,24-hexahydroxy-16-[(2R)-2-hydroxypentyl]-13-[(2S)-2-hydroxypropyl]octacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1(26),2,4(25),6,8,10,12,14(28),15(27),16,18,21,23-tridecaene-5,20-dione

> <JCHEM_LOGP>
7.550005909424456

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
5.764574411796019

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.977315313775213

> <JCHEM_PKA_STRONGEST_BASIC>
3.2512080113004163

> <JCHEM_POLAR_SURFACE_AREA>
195.97999999999996

> <JCHEM_REFRACTIVITY>
194.67110000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
12,17,23-tribromo-7,9,11,18,22,24-hexahydroxy-16-[(2R)-2-hydroxypentyl]-13-[(2S)-2-hydroxypropyl]octacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1(26),2,4(25),6,8,10,12,14(28),15(27),16,18,21,23-tridecaene-5,20-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      18.441   4.244   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.433   5.408   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.920   5.117   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.912   6.281   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.416   7.737   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.400   5.990   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.896   4.535   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.904   3.371   0.000  0.00  0.00           C+0
HETATM    9 Br   UNK     0      15.416   3.662   0.000  0.00  0.00          Br+0
HETATM   10  C   UNK     0      13.400   1.916   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.408   0.752   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.888   1.625   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.384   0.170   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.392  -0.994   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.871  -0.121   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.367  -1.577   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.376  -2.741   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.855  -1.868   0.000  0.00  0.00           C+0
HETATM   19 Br   UNK     0       7.351  -3.323   0.000  0.00  0.00          Br+0
HETATM   20  C   UNK     0       6.847  -0.703   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  -0.994   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.351   0.752   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.343   1.916   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.831   1.625   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.327   0.170   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.822   2.789   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.327   4.244   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.318   5.408   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.839   4.535   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.343   5.990   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335   7.154   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.855   6.281   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.359   7.737   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.351   8.901   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.871   8.028   0.000  0.00  0.00           C+0
HETATM   36 Br   UNK     0      10.376   9.483   0.000  0.00  0.00          Br+0
HETATM   37  C   UNK     0      10.880   6.863   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.392   7.154   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.896   8.610   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.888   9.774   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.408   8.901   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.376   5.408   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.384   4.244   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.880   2.789   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.367   2.498   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.863   1.043   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.359   3.662   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.863   5.117   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.847   3.371   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   43                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   44                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   46                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   46                                                  
CONECT   23   22   24   49                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   49                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   48                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43   48                                                  
CONECT   43   42    7   44                                                  
CONECT   44   43   12   45                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   15   22                                                  
CONECT   47   45   48   49                                                  
CONECT   48   47   32   42                                                  
CONECT   49   47   29   23                                                  
MASTER        0    0    0    0    0    0    0    0   49    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₂₅Br₃O₁₀

Average Mass

857.2980 Da

Monoisotopic Mass

853.89979 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC[C@@H](O)CC1=C(Br)C(O)=C2C(=O)C3=C(O)C(Br)=C(O)C4=C5C(=O)C=C(O)C6=C(O)C7=C(O)C(Br)=C(C[C@H](C)O)C8=C7C(=C56)C(=C34)C2=C18

InChI Identifier

InChI=1S/C36H25Br3O10/c1-3-4-9(41)6-11-15-14-10(5-8(2)40)28(37)34(47)25-18(14)21-20-16(12(42)7-13(43)17(20)31(25)44)24-23-22(21)19(15)26(35(48)29(11)38)32(45)27(23)36(49)30(39)33(24)46/h7-9,40-41,43-44,46-49H,3-6H2,1-2H3/t8-,9+/m0/s1

InChI Key

JJLRSYFSJGNZRC-DTWKUNHWSA-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
Neogymnocrinus richeri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Benzo-e-pyrene
Benzo-a-pyrene
Triphenylene
Chrysene
Phenanthrol
Polybrominated biphenyl
Phenanthrene
Anthracene
1-naphthol
2-naphthol
2-bromophenol
1-hydroxy-2-unsubstituted benzenoid
Aryl halide
Aryl bromide
Vinylogous acid
Secondary alcohol
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organobromide
Organohalogen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

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

135475450

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Laurent D, Baumann F, Benoit AG, Mortelecqe A, Nitatpattana N, Desvignes I, Debitus C, Laille M, Gonzalez JP, Chungue E: Structure-activity relationships of dengue antiviral polycyclic quinones. Southeast Asian J Trop Med Public Health. 2005 Jul;36(4):901-5. [PubMed:16295543 ]
LOTUS database [Link]

Showing NP-Card for 12,17,23-tribromo-7,9,11,18,22,24-hexahydroxy-16-[(2r)-2-hydroxypentyl]-13-[(2s)-2-hydroxypropyl]octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,6,8,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-5,20-dione (NP0211679)

MOL for NP0211679 (12,17,23-tribromo-7,9,11,18,22,24-hexahydroxy-16-[(2r)-2-hydroxypentyl]-13-[(2s)-2-hydroxypropyl]octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,6,8,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-5,20-dione)

3D MOL for NP0211679 (12,17,23-tribromo-7,9,11,18,22,24-hexahydroxy-16-[(2r)-2-hydroxypentyl]-13-[(2s)-2-hydroxypropyl]octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,6,8,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-5,20-dione)

3D SDF for NP0211679 (12,17,23-tribromo-7,9,11,18,22,24-hexahydroxy-16-[(2r)-2-hydroxypentyl]-13-[(2s)-2-hydroxypropyl]octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,6,8,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-5,20-dione)

3D-SDF for NP0211679 (12,17,23-tribromo-7,9,11,18,22,24-hexahydroxy-16-[(2r)-2-hydroxypentyl]-13-[(2s)-2-hydroxypropyl]octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,6,8,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-5,20-dione)

PDB for NP0211679 (12,17,23-tribromo-7,9,11,18,22,24-hexahydroxy-16-[(2r)-2-hydroxypentyl]-13-[(2s)-2-hydroxypropyl]octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,6,8,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-5,20-dione)

3D PDB for NP0211679 (12,17,23-tribromo-7,9,11,18,22,24-hexahydroxy-16-[(2r)-2-hydroxypentyl]-13-[(2s)-2-hydroxypropyl]octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,6,8,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-5,20-dione)

SMILES for NP0211679 (12,17,23-tribromo-7,9,11,18,22,24-hexahydroxy-16-[(2r)-2-hydroxypentyl]-13-[(2s)-2-hydroxypropyl]octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,6,8,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-5,20-dione)

INCHI for NP0211679 (12,17,23-tribromo-7,9,11,18,22,24-hexahydroxy-16-[(2r)-2-hydroxypentyl]-13-[(2s)-2-hydroxypropyl]octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,6,8,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-5,20-dione)

Structure for NP0211679 (12,17,23-tribromo-7,9,11,18,22,24-hexahydroxy-16-[(2r)-2-hydroxypentyl]-13-[(2s)-2-hydroxypropyl]octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,6,8,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-5,20-dione)

3D Structure for NP0211679 (12,17,23-tribromo-7,9,11,18,22,24-hexahydroxy-16-[(2r)-2-hydroxypentyl]-13-[(2s)-2-hydroxypropyl]octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,6,8,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-5,20-dione)