NP-MRD: Showing NP-Card for 23-hydroxy-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 (NP0236704)

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Record Information

Version

2.0

Created at

2022-09-06 19:40:21 UTC

Updated at

2022-09-06 19:40:21 UTC

NP-MRD ID

NP0236704

Secondary Accession Numbers

None

Natural Product Identification

Common Name

23-hydroxy-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

Fumitremorgin A belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Fumitremorgin A is an extremely weak basic (essentially neutral) compound (based on its pKa). Fumitremorgin A is a potentially toxic compound. They cause a neurological disease of cattle known as "staggers syndrome", which is characterized by muscle tremors and hyperexcitability. Fumitremorgin A exposure has also been shown to cause bradycardia, arrhythmia, and hypertension. FTA also severely affects the autonomic nervous system, likely through abnormal excitation of the central nervous system. This would initially increase neurotransmitter levels, potentiating the GABA-induced chloride current, then lead to decreased levels of neurotransmitter in the synapse. Generalized seizures may be treated with diazepam followed by methocarbamol or a barbiturate such as pentobarbital sodium. Tremorgenic mycotoxins exert their toxic effects by interfering with neurotransmitter release, possibly by causing degeneration of nerve terminals. Gastric lavage should be performed and activated charcoal administered to limit further absorption of toxins. Fumitremorgin A (FTA) is a potent neurotropic and tremorgenic mycotoxin isolated from Aspergillus fumigatus. 23-hydroxy-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 Aspergillus fumigatus. Tremorgenic mycotoxins affect central nervous system activity.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241212472D          

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M  END

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M  END


  Mrv0541 02241212472D          

 42 47  0  0  0  0            999 V2000
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    4.5161   -0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546   -1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -1.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -1.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -0.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433    1.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428   -2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0525   -1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739   -2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784    0.4624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562    1.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    2.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694    1.4900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860    1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053    0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    0.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684   -0.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    2.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7027    3.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 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
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  2  0  0  0  0
 31 41  1  0  0  0  0
  2 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236704

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1)C1=C3C(CC(C)(C)OOC(C=C(C)C)N23)N2C(=O)C3CCCN3C(=O)C2(O)C1OCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H41N3O7/c1-18(2)12-14-40-28-26-21-11-10-20(39-7)16-23(21)34-25(15-19(3)4)41-42-31(5,6)17-24(27(26)34)35-29(36)22-9-8-13-33(22)30(37)32(28,35)38/h10-12,15-16,22,24-25,28,38H,8-9,13-14,17H2,1-7H3

> <INCHI_KEY>
ACGHJVZDNQZJOV-UHFFFAOYSA-N

> <FORMULA>
C32H41N3O7

> <MOLECULAR_WEIGHT>
579.6838

> <EXACT_MASS>
579.294450681

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
63.28339016808463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
23-hydroxy-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

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
4.433178663333333

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.810981517905557

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.125312516887636

> <JCHEM_PKA_STRONGEST_BASIC>
-4.025524065680119

> <JCHEM_POLAR_SURFACE_AREA>
102.7

> <JCHEM_REFRACTIVITY>
156.90160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
23-hydroxy-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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.984   9.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.212   7.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.007   6.955   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.235   5.432   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.030   4.473   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.259   2.950   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.054   1.991   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.282   0.468   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.742  -0.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.430  -1.398   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.942  -2.859   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.564  -3.546   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.103  -3.058   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.416  -1.680   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.904  -0.220   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.824   0.878   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.535   2.245   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.707   3.543   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.168   3.475   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.458   2.109   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.286   0.811   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.081   2.041   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.791   0.675   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.880  -1.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.205  -3.173   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.669  -3.281   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.067  -4.449   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.431  -3.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.538  -4.279   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       8.920   0.863   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       8.692   2.386   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.897   3.345   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.668   4.868   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      11.330   2.781   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      12.708   3.469   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.787   2.371   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.077   1.005   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.558   1.258   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.353   0.299   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.581  -1.224   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.463   3.909   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.645   7.350   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   31                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   28   29                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14    8   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16    7   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   14   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   11                                                            
CONECT   29   11                                                            
CONECT   30    9   31   39                                                  
CONECT   31   30    6   32   41                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   34   39                                                  
CONECT   39   38   30   40                                                  
CONECT   40   39                                                            
CONECT   41   31                                                            
CONECT   42    2                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₁N₃O₇

Average Mass

579.6838 Da

Monoisotopic Mass

579.29445 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1)C1=C3C(CC(C)(C)OOC(C=C(C)C)N23)N2C(=O)C3CCCN3C(=O)C2(O)C1OCC=C(C)C

InChI Identifier

InChI=1S/C32H41N3O7/c1-18(2)12-14-40-28-26-21-11-10-20(39-7)16-23(21)34-25(15-19(3)4)41-42-31(5,6)17-24(27(26)34)35-29(36)22-9-8-13-33(22)30(37)32(28,35)38/h10-12,15-16,22,24-25,28,38H,8-9,13-14,17H2,1-7H3

InChI Key

ACGHJVZDNQZJOV-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
Aspergillus fumigatus	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
Pyrrolidine
Pyrrole
Carboxamide group
Lactam
Dialkyl peroxide
Azacycle
Ether
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Alkanolamine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organonitrogen 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	3.03	ALOGPS
logP	4.43	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	10.13	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	102.7 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	156.9 m³·mol⁻¹	ChemAxon
Polarizability	63.28 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

14654100

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 23-hydroxy-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 (NP0236704)

MOL for NP0236704 (23-hydroxy-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 NP0236704 (23-hydroxy-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 NP0236704 (23-hydroxy-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 NP0236704 (23-hydroxy-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 NP0236704 (23-hydroxy-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 NP0236704 (23-hydroxy-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 NP0236704 (23-hydroxy-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 NP0236704 (23-hydroxy-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 NP0236704 (23-hydroxy-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 NP0236704 (23-hydroxy-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)