NP-MRD: Showing NP-Card for Debromoaplysiatoxin (NP0081056)

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Record Information

Version

2.0

Created at

2022-04-29 02:02:26 UTC

Updated at

2022-04-29 02:02:27 UTC

NP-MRD ID

NP0081056

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Debromoaplysiatoxin

Description

Debromoaplysiatoxin is found in Dolabella auricularia, Gracilaria coronopifolia, Lyngbya majuscula and Stylocheilus longicauda.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204022D          

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M  END

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M  END


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    3.5782   -4.3834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4320   -5.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959   -2.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892   -1.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -1.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5182   -1.2472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9446   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -0.4408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5761   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136    0.2736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2261    0.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136    1.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2261    2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511    2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4636    1.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511    0.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136    3.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2261   -0.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136   -1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -2.2522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5585   -2.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -4.6743    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  6  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  1  0  0  0
 22 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 28 36  1  1  0  0  0
 36 37  1  0  0  0  0
 25 38  1  6  0  0  0
  6 39  1  6  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
  1 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0081056

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H](CC[C@@H](C)[C@@H]1O[C@]23C[C@@H](OC(=O)C[C@H](OC(=O)C[C@](O)(O2)[C@@H](C)CC3(C)C)[C@@H](C)O)[C@H]1C)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21-,24+,25+,26-,29+,31+,32+/m1/s1

> <INCHI_KEY>
REAZZDPREXHWNV-IUQBVBDPSA-N

> <FORMULA>
C32H48O10

> <MOLECULAR_WEIGHT>
592.726

> <EXACT_MASS>
592.324747746

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
62.22299010065926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4R,5R,9S,13S,14S)-13-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2R,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1^{1,5}]octadecane-7,11-dione

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
5.266458111999999

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.52032933520477

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.361696162316157

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0342786881768538

> <JCHEM_POLAR_SURFACE_AREA>
140.98000000000002

> <JCHEM_REFRACTIVITY>
152.09050000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4R,5R,9S,13S,14S)-13-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2R,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1^{1,5}]octadecane-7,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       5.464  -7.204   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.982  -7.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.479  -7.329   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.589  -8.585   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.560  -6.054   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.472  -4.485   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.116  -3.053   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.480  -2.270   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.493  -0.730   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.860  -3.092   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.341  -3.880   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.248  -4.531   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.289  -5.099   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.810  -5.690   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.434  -6.188   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.152  -7.692   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.679  -8.182   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.406  -9.698   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.512  -5.088   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.952  -6.449   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.753  -3.654   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.099  -2.157   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.567  -2.328   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.497  -1.221   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.869  -0.823   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.409  -0.823   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.179   0.511   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.719   0.511   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.489   1.844   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.719   3.178   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.489   4.512   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.029   4.512   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.799   3.178   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.029   1.844   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.719   5.846   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.489  -0.823   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.719  -2.157   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.099   0.511   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.042  -4.204   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.042  -5.375   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.556  -2.752   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.224  -8.725   0.000  0.00  0.00           O+0
CONECT    1    2   14   17   42                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   39                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   21                                             
CONECT   14   13    1                                                       
CONECT   15   13   16   19   20                                             
CONECT   16   15   17                                                       
CONECT   17   16    1   18                                                  
CONECT   18   17                                                            
CONECT   19   15                                                            
CONECT   20   15                                                            
CONECT   21   13   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   11   24                                                  
CONECT   24   23                                                            
CONECT   25   22   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   31                                                            
CONECT   36   28   37                                                       
CONECT   37   36                                                            
CONECT   38   25                                                            
CONECT   39    6   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    1                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₈O₁₀

Average Mass

592.7260 Da

Monoisotopic Mass

592.32475 Da

IUPAC Name

(1R,3S,4R,5R,9S,13S,14S)-13-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2R,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1^{1,5}]octadecane-7,11-dione

Traditional Name

(1R,3S,4R,5R,9S,13S,14S)-13-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2R,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1^{1,5}]octadecane-7,11-dione

CAS Registry Number

Not Available

SMILES

CO[C@@H](CC[C@@H](C)[C@@H]1O[C@]23C[C@@H](OC(=O)C[C@H](OC(=O)C[C@](O)(O2)[C@@H](C)CC3(C)C)[C@@H](C)O)[C@H]1C)C1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21-,24+,25+,26-,29+,31+,32+/m1/s1

InChI Key

REAZZDPREXHWNV-IUQBVBDPSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Dolabella auricularia	LOTUS Database	35616633
Gracilaria coronopifolia	LOTUS Database	35616633
Lyngbya majuscula	-	KNApSAcK
Stylocheilus longicauda	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	3.41	ALOGPS
logP	5.27	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	152.09 m³·mol⁻¹	ChemAxon
Polarizability	62.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Debromoaplysiatoxin (NP0081056)

MOL for NP0081056 (Debromoaplysiatoxin)

3D MOL for NP0081056 (Debromoaplysiatoxin)

3D SDF for NP0081056 (Debromoaplysiatoxin)

3D-SDF for NP0081056 (Debromoaplysiatoxin)

PDB for NP0081056 (Debromoaplysiatoxin)

3D PDB for NP0081056 (Debromoaplysiatoxin)

SMILES for NP0081056 (Debromoaplysiatoxin)

INCHI for NP0081056 (Debromoaplysiatoxin)

Structure for NP0081056 (Debromoaplysiatoxin)

3D Structure for NP0081056 (Debromoaplysiatoxin)