NP-MRD: Showing NP-Card for Cytochalasin Q (NP0067092)

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Record Information

Version

2.0

Created at

2022-04-28 11:16:02 UTC

Updated at

2022-04-28 11:16:02 UTC

NP-MRD ID

NP0067092

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cytochalasin Q

Description

(1R,2R,3E,5R,7R,9E,11S,12S,14R,15R,16R,17R)-17-benzyl-5,19-dihydroxy-5,7,14,15-tetramethyl-6-oxo-13-oxa-18-azatetracyclo[9.8.0.0¹,¹⁶.0¹²,¹⁴]Nonadeca-3,9,18-trien-2-yl acetate belongs to the class of organic compounds known as isoindoles and derivatives. These are polycyclic compounds containing an isoindole moiety, which is structurally characterized by a cyclohexadiene fused to a pyrrole ring. Cytochalasin Q is found in Hypoxylon terricola and Phomopsis sp.. Based on a literature review very few articles have been published on (1R,2R,3E,5R,7R,9E,11S,12S,14R,15R,16R,17R)-17-benzyl-5,19-dihydroxy-5,7,14,15-tetramethyl-6-oxo-13-oxa-18-azatetracyclo[9.8.0.0¹,¹⁶.0¹²,¹⁴]Nonadeca-3,9,18-trien-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282213162D          

 37 41  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282213162D          

 37 41  0  0  1  0            999 V2000
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  3  2  1  6  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  2  0  0  0  0
  7  8  1  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
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
 11 13  1  6  0  0  0
  8 14  1  6  0  0  0
  8 15  1  1  0  0  0
  5 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20  4  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  1  1  0  0  0
 21 26  1  6  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  4 29  1  1  0  0  0
 29 30  2  0  0  0  0
 27 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0067092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@H]2[C@@H](CC3=CC=CC=C3)NC(=O)[C@@]22[C@H](\C=C\C[C@@H](C)C(=O)[C@](C)(O)\C=C\[C@H]2OC(C)=O)[C@@H]2O[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H37NO6/c1-17-10-9-13-21-26-29(5,37-26)18(2)24-22(16-20-11-7-6-8-12-20)31-27(34)30(21,24)23(36-19(3)32)14-15-28(4,35)25(17)33/h6-9,11-15,17-18,21-24,26,35H,10,16H2,1-5H3,(H,31,34)/b13-9+,15-14+/t17-,18-,21-,22-,23-,24+,26+,28-,29-,30-/m1/s1

> <INCHI_KEY>
XHEQULXTQLICFN-OCKFFWCHSA-N

> <FORMULA>
C30H37NO6

> <MOLECULAR_WEIGHT>
507.627

> <EXACT_MASS>
507.262087915

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       4.299   1.891   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.094   0.365   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.313  -0.576   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.108  -2.102   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.656  -2.472   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.306  -1.717   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.771  -1.834   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.185  -0.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.358   0.587   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.080   1.617   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.655   2.246   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.079   2.832   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.865   3.672   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.245  -1.252   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.288   0.341   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.111  -4.301   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.988  -5.553   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.466  -7.017   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.481  -5.235   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.328  -3.043   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.752  -2.457   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.957  -0.931   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.737   0.010   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.162   0.596   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.607  -0.996   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.166  -3.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.810  -4.493   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       4.271  -4.449   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       3.837  -2.971   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.170  -3.326   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.825  -5.818   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.013  -7.153   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.751  -8.504   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.951  -9.819   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.411  -9.783   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.672  -8.432   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.473  -7.117   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   20   29                                             
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14   15                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11    1                                                       
CONECT   13   11                                                            
CONECT   14    8                                                            
CONECT   15    8                                                            
CONECT   16    5   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    4   21   27                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24   25                                             
CONECT   23   22    3   24                                                  
CONECT   24   23   22                                                       
CONECT   25   22                                                            
CONECT   26   21                                                            
CONECT   27   20   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28    4   30                                                  
CONECT   30   29                                                            
CONECT   31   27   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,3E,5R,7R,9E,11S,12S,14R,15R,16R,17R)-17-Benzyl-5,19-dihydroxy-5,7,14,15-tetramethyl-6-oxo-13-oxa-18-azatetracyclo[9.8.0.0,.0,]nonadeca-3,9,18-trien-2-yl acetic acid	Generator

Chemical Formula

C₃₀H₃₇NO₆

Average Mass

507.6270 Da

Monoisotopic Mass

507.26209 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@H]2[C@@H](CC3=CC=CC=C3)NC(=O)[C@@]22[C@H](\C=C\C[C@@H](C)C(=O)[C@](C)(O)\C=C\[C@H]2OC(C)=O)[C@@H]2O[C@]12C

InChI Identifier

InChI=1S/C30H37NO6/c1-17-10-9-13-21-26-29(5,37-26)18(2)24-22(16-20-11-7-6-8-12-20)31-27(34)30(21,24)23(36-19(3)32)14-15-28(4,35)25(17)33/h6-9,11-15,17-18,21-24,26,35H,10,16H2,1-5H3,(H,31,34)/b13-9+,15-14+/t17-,18-,21-,22-,23-,24+,26+,28-,29-,30-/m1/s1

InChI Key

XHEQULXTQLICFN-OCKFFWCHSA-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
Hypoxylon terricola	Fungi	KNApSAcK
Phomopsis sp. Phomopsis sp.	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindoles and derivatives. These are polycyclic compounds containing an isoindole moiety, which is structurally characterized by a cyclohexadiene fused to a pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Not Available

Direct Parent

Isoindoles and derivatives

Alternative Parents

Substituents

Isoindole or derivatives
Oxepane
Benzenoid
Monocyclic benzene moiety
Acyloin
Cyclic carboximidic acid
Tertiary alcohol
Pyrroline
Cyclic ketone
Ketone
Carboxylic acid ester
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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

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

162853847

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cytochalasin Q (NP0067092)

MOL for NP0067092 (Cytochalasin Q)

3D MOL for NP0067092 (Cytochalasin Q)

3D SDF for NP0067092 (Cytochalasin Q)

3D-SDF for NP0067092 (Cytochalasin Q)

PDB for NP0067092 (Cytochalasin Q)

3D PDB for NP0067092 (Cytochalasin Q)

SMILES for NP0067092 (Cytochalasin Q)

INCHI for NP0067092 (Cytochalasin Q)

Structure for NP0067092 (Cytochalasin Q)

3D Structure for NP0067092 (Cytochalasin Q)