NP-MRD: Showing NP-Card for {3-hydroxy-23,24-dimethoxy-7,7-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-10-yl}methyl 3-methylbutanoate (NP0267611)

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Record Information

Version

1.0

Created at

2022-09-08 12:26:54 UTC

Updated at

2022-09-08 12:26:54 UTC

NP-MRD ID

NP0267611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{3-hydroxy-23,24-dimethoxy-7,7-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-10-yl}methyl 3-methylbutanoate

Description

122535-63-1, Also known as LL E19085 alpha or citreamicin alpha, 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. {3-hydroxy-23,24-dimethoxy-7,7-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-10-yl}methyl 3-methylbutanoate is found in Micromonospora citrea. Based on a literature review very few articles have been published on 122535-63-1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082214262D          

 49 55  0  0  0  0            999 V2000
   10.7235    0.8292    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


  Mrv1652309082214262D          

 49 55  0  0  0  0            999 V2000
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    7.0040    1.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5987    0.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289    1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0736    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4932    0.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3182    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541    1.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397    2.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3253    4.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    4.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    3.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    3.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845    2.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094    2.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    1.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    2.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    1.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    0.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    2.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    2.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597    4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    3.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990    3.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    4.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    1.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514    1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411    0.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700    3.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753    4.3641    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  2  0  0  0  0
  5  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  3 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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  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
 26 28  1  0  0  0  0
 18 28  2  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 32 41  1  0  0  0  0
 24 41  1  0  0  0  0
 32 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 19 48  1  0  0  0  0
  7 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0267611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C2C(=O)C3=C(OC2=C1)C(=O)C1=CC=C2C=C4CC5(COC(=O)CC(C)C)OC(=O)C(C)(C)N5C(=O)C4=C(O)C2=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H31NO12/c1-15(2)9-23(38)47-14-36-13-17-10-16-7-8-18-26(24(16)30(41)25(17)33(43)37(36)35(3,4)34(44)49-36)31(42)27-28(39)19-11-21(45-5)22(46-6)12-20(19)48-32(27)29(18)40/h7-8,10-12,15,41H,9,13-14H2,1-6H3

> <INCHI_KEY>
CWPZIGIUHZNJEJ-UHFFFAOYSA-N

> <FORMULA>
C36H31NO12

> <MOLECULAR_WEIGHT>
669.639

> <EXACT_MASS>
669.184625442

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
69.03561463979642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3-hydroxy-23,24-dimethoxy-7,7-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-1,3,12,14,16,19(28),21,23,25-nonaen-10-yl}methyl 3-methylbutanoate

> <JCHEM_LOGP>
4.746545394666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.778799695333755

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6172213685372774

> <JCHEM_POLAR_SURFACE_AREA>
172.03999999999996

> <JCHEM_REFRACTIVITY>
172.05060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{3-hydroxy-23,24-dimethoxy-7,7-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-1,3,12,14,16,19(28),21,23,25-nonaen-10-yl}methyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      20.017   1.548   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      19.234   2.874   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.694   2.858   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.910   4.184   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.371   4.169   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.587   5.495   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.047   5.479   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.291   4.138   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.074   2.812   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.318   1.471   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.614   2.827   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.397   1.501   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.937   1.517   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.721   0.191   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      19.261   0.207   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.751   4.122   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.994   2.781   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.967   5.448   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.724   6.789   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.941   8.115   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.401   8.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.644   6.759   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.104   6.743   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.348   5.402   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.131   4.076   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.671   4.091   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.454   2.765   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.428   5.433   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.374   2.734   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.158   1.409   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       3.835   2.719   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.051   4.045   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.134   5.282   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.604   5.105   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.314   6.342   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.298   7.755   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.844   6.166   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.762   7.402   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.291   7.226   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.149   8.815   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.808   5.386   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.548   3.710   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.403   2.176   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.077   1.393   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.816   1.564   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.370   0.090   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.846   0.419   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.264   6.805   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.020   8.146   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   48                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    5   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    8   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   28                                                  
CONECT   19   18   20   48                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   41                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   18   22                                                  
CONECT   29   25   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   45                                                  
CONECT   32   31   33   41   42                                             
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   32   24                                                       
CONECT   42   32   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   31   46   47                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   19    7   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Value	Source
LL e19085 alpha	MeSH
Citreamicin alpha	MeSH
LL-e19085alpha	MeSH
LL e19085alpha	MeSH

Chemical Formula

C₃₆H₃₁NO₁₂

Average Mass

669.6390 Da

Monoisotopic Mass

669.18463 Da

IUPAC Name

{3-hydroxy-23,24-dimethoxy-7,7-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-1,3,12,14,16,19(28),21,23,25-nonaen-10-yl}methyl 3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C(=O)C3=C(OC2=C1)C(=O)C1=CC=C2C=C4CC5(COC(=O)CC(C)C)OC(=O)C(C)(C)N5C(=O)C4=C(O)C2=C1C3=O

InChI Identifier

InChI=1S/C36H31NO12/c1-15(2)9-23(38)47-14-36-13-17-10-16-7-8-18-26(24(16)30(41)25(17)33(43)37(36)35(3,4)34(44)49-36)31(42)27-28(39)19-11-21(45-5)22(46-6)12-20(19)48-32(27)29(18)40/h7-8,10-12,15,41H,9,13-14H2,1-6H3

InChI Key

CWPZIGIUHZNJEJ-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

Species Name	Source	Reference
Micromonospora citrea	LOTUS Database	35616633

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
Phenanthrol
Phenanthrene
Naphthopyran
1-naphthol
Isoquinolone
Chromone
Naphthalene
Alpha-amino acid or derivatives
Tetrahydroisoquinoline
Anisole
Aryl ketone
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Pyran
Benzenoid
Fatty acyl
Oxazolidinone
Dicarboxylic acid or derivatives
Heteroaromatic compound
Vinylogous acid
Tertiary carboxylic acid amide
Oxazolidine
Carboxamide group
Lactone
Lactam
Ketone
Carboxylic acid ester
Azacycle
Oxacycle
Carboxylic acid derivative
Ether
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organonitrogen 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	4.75	ChemAxon
pKa (Strongest Acidic)	6.78	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	172.04 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	172.05 m³·mol⁻¹	ChemAxon
Polarizability	69.04 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

114856

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129735

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {3-hydroxy-23,24-dimethoxy-7,7-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-10-yl}methyl 3-methylbutanoate (NP0267611)

MOL for NP0267611 ({3-hydroxy-23,24-dimethoxy-7,7-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-10-yl}methyl 3-methylbutanoate)

3D MOL for NP0267611 ({3-hydroxy-23,24-dimethoxy-7,7-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-10-yl}methyl 3-methylbutanoate)

3D SDF for NP0267611 ({3-hydroxy-23,24-dimethoxy-7,7-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-10-yl}methyl 3-methylbutanoate)

3D-SDF for NP0267611 ({3-hydroxy-23,24-dimethoxy-7,7-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-10-yl}methyl 3-methylbutanoate)

PDB for NP0267611 ({3-hydroxy-23,24-dimethoxy-7,7-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-10-yl}methyl 3-methylbutanoate)

3D PDB for NP0267611 ({3-hydroxy-23,24-dimethoxy-7,7-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-10-yl}methyl 3-methylbutanoate)

SMILES for NP0267611 ({3-hydroxy-23,24-dimethoxy-7,7-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-10-yl}methyl 3-methylbutanoate)

INCHI for NP0267611 ({3-hydroxy-23,24-dimethoxy-7,7-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-10-yl}methyl 3-methylbutanoate)

Structure for NP0267611 ({3-hydroxy-23,24-dimethoxy-7,7-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-10-yl}methyl 3-methylbutanoate)

3D Structure for NP0267611 ({3-hydroxy-23,24-dimethoxy-7,7-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-10-yl}methyl 3-methylbutanoate)