NP-MRD: Showing NP-Card for 8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-(propan-2-ylideneamino)-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione (NP0308849)

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Record Information

Version

1.0

Created at

2022-09-11 02:57:30 UTC

Updated at

2022-09-11 02:57:30 UTC

NP-MRD ID

NP0308849

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-(propan-2-ylideneamino)-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione

Description

Actinoplanone E belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Actinoplanone E is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231523212D          

 44 50  0  0  0  0            999 V2000
    5.7620    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425    0.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -1.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -2.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229   -3.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   -1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538    0.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177   -1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2372   -1.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650   -0.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011   -2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8929   -3.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7124   -3.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0402   -2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8598   -2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3350   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1545   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1711    0.6891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0898   -2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703   -2.1499    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
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 42 43  2  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  0  0  0  0
 10 44  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004231523212D          

 44 50  0  0  0  0            999 V2000
    5.7620    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425    0.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8433   -0.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1711    0.6891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9906    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3185    1.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4824    0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0237   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5320    0.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6959   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8763   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3846   -0.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5485   -1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4989   -2.1499    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5650   -4.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455   -4.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538   -3.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816   -2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898   -2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703   -2.1499    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 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
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 23 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 17 37  1  0  0  0  0
 21 37  1  0  0  0  0
 24 38  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 18 42  1  0  0  0  0
 42 43  2  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  0  0  0  0
 10 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308849

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(O)C(OC)C2=C1C(=O)C1=C(O)C3=C4C(CC5=CC6=C(C(O)=C35)C(=O)N(N=C(C)C)C(C)=C6Cl)OCOC4=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C31H29ClN2O10/c1-10(2)33-34-11(3)23(32)13-6-12-7-16-19-21(17(12)24(36)18(13)31(34)39)26(38)22-25(37)20-15(40-4)8-14(35)27(41-5)29(20)44-30(22)28(19)43-9-42-16/h6,14-16,27,35-36,38H,7-9H2,1-5H3

> <INCHI_KEY>
RXQNODYVXOZZIK-UHFFFAOYSA-N

> <FORMULA>
C31H29ClN2O10

> <MOLECULAR_WEIGHT>
625.03

> <EXACT_MASS>
624.1510728

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
64.26268068747683

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(propan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.9666414023333343

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.727840671193271

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.8959187532300845

> <JCHEM_PKA_STRONGEST_BASIC>
-0.32353837473330793

> <JCHEM_POLAR_SURFACE_AREA>
156.57999999999996

> <JCHEM_REFRACTIVITY>
159.998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-(propan-2-ylideneamino)-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      10.756   1.463   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.226   1.286   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.614  -0.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.084  -0.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.472  -1.717   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.942  -1.893   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.390  -2.953   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.778  -4.366   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.696  -5.603   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.920  -2.777   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.532  -1.363   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.062  -1.187   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.674   0.227   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.980  -2.423   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.509  -2.247   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.121  -0.833   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.427  -3.483   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.815  -4.896   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.733  -6.133   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.263  -5.956   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.875  -4.543   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.405  -4.366   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.017  -2.953   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.547  -2.777   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.159  -1.363   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.688  -1.187   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      20.241  -0.127   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      20.853   1.286   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      22.383   1.463   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.994   2.876   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.300   0.227   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.711  -0.303   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.793   0.933   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      18.099  -1.717   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.569  -1.893   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.651  -0.657   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      15.957  -3.307   0.000  0.00  0.00           C+0
HETATM   38 Cl   UNK     0      21.465  -4.013   0.000  0.00  0.00          Cl+0
HETATM   39  O   UNK     0      14.121  -7.546   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.592  -7.723   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.674  -6.486   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.286  -5.073   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.368  -3.836   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.838  -4.013   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   44                                                  
CONECT   11   10    3   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   43                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   37                                                  
CONECT   18   17   19   42                                                  
CONECT   19   18   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   37                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25   38                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   23   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   17   21                                                  
CONECT   38   24                                                            
CONECT   39   19   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   18   43                                                  
CONECT   43   42   14   44                                                  
CONECT   44   43   10                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₉ClN₂O₁₀

Average Mass

625.0300 Da

Monoisotopic Mass

624.15107 Da

IUPAC Name

8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(propan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(O)C(OC)C2=C1C(=O)C1=C(O)C3=C4C(CC5=CC6=C(C(O)=C35)C(=O)N(N=C(C)C)C(C)=C6Cl)OCOC4=C1O2

InChI Identifier

InChI=1S/C31H29ClN2O10/c1-10(2)33-34-11(3)23(32)13-6-12-7-16-19-21(17(12)24(36)18(13)31(34)39)26(38)22-25(37)20-15(40-4)8-14(35)27(41-5)29(20)44-30(22)28(19)43-9-42-16/h6,14-16,27,35-36,38H,7-9H2,1-5H3

InChI Key

RXQNODYVXOZZIK-UHFFFAOYSA-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 xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Naphthopyranone
Xanthone
Naphthopyran
Phenanthrene
Chromone
Isoquinolone
1-naphthol
Isoquinoline
Naphthalene
Methylpyridine
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Pyridinone
Aryl chloride
Pyridine
Pyran
Benzenoid
Aryl halide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Lactam
Azacycle
Polyol
Acetal
Dialkyl ether
Ether
Oxacycle
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organic oxide
Organohalogen compound
Organochloride
Organonitrogen compound
Organopnictogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.83	ALOGPS
logP	2.97	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.9	ChemAxon
pKa (Strongest Basic)	-0.32	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.58 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	160 m³·mol⁻¹	ChemAxon
Polarizability	64.26 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	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

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

5492597

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-(propan-2-ylideneamino)-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione (NP0308849)

MOL for NP0308849 (8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-(propan-2-ylideneamino)-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione)

3D MOL for NP0308849 (8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-(propan-2-ylideneamino)-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione)

3D SDF for NP0308849 (8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-(propan-2-ylideneamino)-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione)

3D-SDF for NP0308849 (8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-(propan-2-ylideneamino)-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione)

PDB for NP0308849 (8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-(propan-2-ylideneamino)-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione)

3D PDB for NP0308849 (8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-(propan-2-ylideneamino)-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione)

SMILES for NP0308849 (8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-(propan-2-ylideneamino)-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione)

INCHI for NP0308849 (8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-(propan-2-ylideneamino)-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione)

Structure for NP0308849 (8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-(propan-2-ylideneamino)-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione)

3D Structure for NP0308849 (8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-(propan-2-ylideneamino)-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione)