NP-MRD: Showing NP-Card for 13,23-dihydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione (NP0231068)

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Record Information

Version

2.0

Created at

2022-09-06 11:44:44 UTC

Updated at

2022-09-06 11:44:44 UTC

NP-MRD ID

NP0231068

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13,23-dihydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione

Description

13,23-Dihydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]Pentacosa-1(25),2(7),3,5-tetraene-16,22-dione belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. 13,23-dihydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione is found in Penicillium brefeldianum. Based on a literature review very few articles have been published on 13,23-dihydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]Pentacosa-1(25),2(7),3,5-tetraene-16,22-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062213442D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309062213442D          

 43 48  0  0  0  0            999 V2000
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    3.2430   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -1.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -2.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -3.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428   -3.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -3.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -3.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546   -3.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194   -3.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161   -2.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391   -2.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477   -1.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784   -1.0450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461   -1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684   -2.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916   -0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694   -0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    1.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562   -0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    0.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    0.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    2.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    1.7952    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
  4  5  1  0  0  0  0
  5  6  2  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  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 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
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
  7 37  1  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
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231068

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C(=C1)N1C(OOC(C)(C)C(O)C3N4C(=O)C5CCCN5C(=O)C4(O)C(OCC=C(C)C)C2=C13)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H41N3O8/c1-17(2)12-14-41-28-24-20-11-10-19(40-7)16-22(20)34-23(15-18(3)4)42-43-31(5,6)27(36)26(25(24)34)35-29(37)21-9-8-13-33(21)30(38)32(28,35)39/h10-12,15-16,21,23,26-28,36,39H,8-9,13-14H2,1-7H3

> <INCHI_KEY>
PQHVXIYRRCWHND-UHFFFAOYSA-N

> <FORMULA>
C32H41N3O8

> <MOLECULAR_WEIGHT>
595.693

> <EXACT_MASS>
595.289365292

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
63.17374059530442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13,23-dihydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0^{2,7}.0^{8,25}.0^{15,23}.0^{17,21}]pentacosa-1(25),2,4,6-tetraene-16,22-dione

> <JCHEM_LOGP>
3.742883982333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.214075713799485

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.122362614036216

> <JCHEM_PKA_STRONGEST_BASIC>
-3.583499521471854

> <JCHEM_POLAR_SURFACE_AREA>
122.93

> <JCHEM_REFRACTIVITY>
157.9987

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
13,23-dihydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0^{2,7}.0^{8,25}.0^{15,23}.0^{17,21}]pentacosa-1(25),2,4,6-tetraene-16,22-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.909   0.526   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.081  -0.772   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.458  -0.705   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.168   0.662   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.707   0.729   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.535  -0.569   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.054  -0.823   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.282  -2.346   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.904  -3.033   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.824  -1.935   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.286  -2.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.416  -4.494   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.880  -4.602   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.205  -5.986   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.669  -6.094   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.067  -7.263   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.103  -5.872   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.564  -6.360   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.942  -5.672   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.249  -7.181   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.479  -5.766   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.430  -4.212   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.966  -4.104   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.742  -2.834   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       8.920  -1.951   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      10.353  -2.514   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.581  -4.037   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.558  -1.555   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.077  -1.809   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.787  -0.443   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.707   0.655   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      11.330  -0.032   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       9.896   0.532   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.668   2.055   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.692  -0.428   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.463   1.095   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.259   0.136   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.030   1.659   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.597   2.223   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.369   3.746   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.936   4.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.708   5.833   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.731   3.351   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8   37                                                  
CONECT    8    7    9   24                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    6   11                                                  
CONECT   11   10    3                                                       
CONECT   12    9   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    8   25                                                  
CONECT   25   24   26   35                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   25   36   37                                             
CONECT   36   35                                                            
CONECT   37   35    7   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₁N₃O₈

Average Mass

595.6930 Da

Monoisotopic Mass

595.28937 Da

IUPAC Name

13,23-dihydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0^{2,7}.0^{8,25}.0^{15,23}.0^{17,21}]pentacosa-1(25),2,4,6-tetraene-16,22-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C(=C1)N1C(OOC(C)(C)C(O)C3N4C(=O)C5CCCN5C(=O)C4(O)C(OCC=C(C)C)C2=C13)C=C(C)C

InChI Identifier

InChI=1S/C32H41N3O8/c1-17(2)12-14-41-28-24-20-11-10-19(40-7)16-22(20)34-23(15-18(3)4)42-43-31(5,6)27(36)26(25(24)34)35-29(37)21-9-8-13-33(21)30(38)32(28,35)39/h10-12,15-16,21,23,26-28,36,39H,8-9,13-14H2,1-7H3

InChI Key

PQHVXIYRRCWHND-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
Penicillium brefeldianum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
Alpha-amino acid or derivatives
3-alkylindole
Indole
Anisole
Dioxopiperazine
2,5-dioxopiperazine
Alkyl aryl ether
N-alkylpiperazine
1,4-diazinane
Piperazine
Benzenoid
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrole
Pyrrolidine
Carboxamide group
Lactam
Dialkyl peroxide
Secondary alcohol
Alkanolamine
Azacycle
Ether
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen 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	3.74	ChemAxon
pKa (Strongest Acidic)	10.12	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	122.93 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	158 m³·mol⁻¹	ChemAxon
Polarizability	63.17 Å³	ChemAxon
Number of Rings	6	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

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

163063483

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13,23-dihydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione (NP0231068)

MOL for NP0231068 (13,23-dihydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione)

3D MOL for NP0231068 (13,23-dihydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione)

3D SDF for NP0231068 (13,23-dihydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione)

3D-SDF for NP0231068 (13,23-dihydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione)

PDB for NP0231068 (13,23-dihydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione)

3D PDB for NP0231068 (13,23-dihydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione)

SMILES for NP0231068 (13,23-dihydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione)

INCHI for NP0231068 (13,23-dihydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione)

Structure for NP0231068 (13,23-dihydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione)

3D Structure for NP0231068 (13,23-dihydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione)