NP-MRD: Showing NP-Card for (6r,8s,11as,14s,14as,15s,17ar)-17-hydroxy-15-[(4-hydroxyphenyl)methyl]-6,8,13,14-tetramethyl-6h,8h,9h,11ah,14h,14ah,15h-1,3-dioxacyclotrideca[5,4-d]isoindole-2,7-dione (NP0289063)

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Record Information

Version

2.0

Created at

2022-09-09 19:04:26 UTC

Updated at

2022-09-09 19:04:26 UTC

NP-MRD ID

NP0289063

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6r,8s,11as,14s,14as,15s,17ar)-17-hydroxy-15-[(4-hydroxyphenyl)methyl]-6,8,13,14-tetramethyl-6h,8h,9h,11ah,14h,14ah,15h-1,3-dioxacyclotrideca[5,4-d]isoindole-2,7-dione

Description

Cytochalasin Z26 belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole. Based on a literature review very few articles have been published on Cytochalasin Z26.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092221042D          

 35 38  0  0  1  0            999 V2000
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    1.4019   -1.6063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1317   -1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373   -0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606   -0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -0.9917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8444   -1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092221042D          

 35 38  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0289063

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](CC3=CC=C(O)C=C3)N=C(O)[C@]22OC(=O)O\C=C\[C@@H](C)C(=O)[C@@H](C)C\C=C\[C@H]2C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C28H33NO6/c1-16-6-5-7-21-14-18(3)19(4)24-23(15-20-8-10-22(30)11-9-20)29-26(32)28(21,24)35-27(33)34-13-12-17(2)25(16)31/h5,7-14,16-17,19,21,23-24,30H,6,15H2,1-4H3,(H,29,32)/b7-5+,13-12+/t16-,17+,19+,21-,23-,24-,28+/m0/s1

> <INCHI_KEY>
QOOQHQWQVSYXFV-BDGCBZINSA-N

> <FORMULA>
C28H33NO6

> <MOLECULAR_WEIGHT>
479.573

> <EXACT_MASS>
479.230787787

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
51.12856107677786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,8S,14S,14aS,15S,17aR,17bS)-17-hydroxy-15-[(4-hydroxyphenyl)methyl]-6,8,13,14-tetramethyl-2H,6H,7H,8H,9H,14H,14aH,15H,17bH-1,3-dioxacyclotrideca[5,4-e]isoindole-2,7-dione

> <JCHEM_LOGP>
4.44766937573599

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.504997237638275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6979286213601066

> <JCHEM_PKA_STRONGEST_BASIC>
4.598692416937274

> <JCHEM_POLAR_SURFACE_AREA>
105.42000000000002

> <JCHEM_REFRACTIVITY>
133.76780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(6R,8S,14S,14aS,15S,17aR,17bS)-17-hydroxy-15-[(4-hydroxyphenyl)methyl]-6,8,13,14-tetramethyl-6H,8H,9H,14H,14aH,15H,17bH-1,3-dioxacyclotrideca[5,4-e]isoindole-2,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.424  -2.479   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.045  -3.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.238  -2.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.617  -2.998   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.979  -2.006   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.363  -0.515   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.900  -0.419   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.466  -1.851   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.310  -2.868   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.941  -2.666   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.242  -1.843   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.037  -4.203   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.416  -4.889   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.754  -5.055   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.850  -6.592   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.567  -7.443   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.188  -6.758   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.905  -7.609   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.135  -5.007   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.713  -4.535   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.919  -5.493   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.403  -5.079   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       3.382  -6.936   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.843  -6.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.886  -8.077   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.452  -9.509   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.975  -9.735   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.542 -11.167   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.584 -12.373   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.151 -13.805   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.061 -12.148   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.495 -10.715   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.430  -5.387   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.051  -4.702   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.233  -5.553   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19    4   21   33                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26                                                       
CONECT   33   24   20   34                                                  
CONECT   34   33    2   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₃NO₆

Average Mass

479.5730 Da

Monoisotopic Mass

479.23079 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=C(O)C=C3)N=C(O)[C@]22OC(=O)O\C=C\[C@@H](C)C(=O)[C@@H](C)C\C=C\[C@H]2C=C1C

InChI Identifier

InChI=1S/C28H33NO6/c1-16-6-5-7-21-14-18(3)19(4)24-23(15-20-8-10-22(30)11-9-20)29-26(32)28(21,24)35-27(33)34-13-12-17(2)25(16)31/h5,7-14,16-17,19,21,23-24,30H,6,15H2,1-4H3,(H,29,32)/b7-5+,13-12+/t16-,17+,19+,21-,23-,24-,28+/m0/s1

InChI Key

QOOQHQWQVSYXFV-BDGCBZINSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindoles

Direct Parent

Isoindoles

Alternative Parents

Substituents

Isoindole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Carbonic acid diester
Monocyclic benzene moiety
Cyclic carboximidic acid
Pyrroline
Enol ester
Cyclic ketone
Carbonic acid derivative
Ketone
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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

78441470

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588106

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6r,8s,11as,14s,14as,15s,17ar)-17-hydroxy-15-[(4-hydroxyphenyl)methyl]-6,8,13,14-tetramethyl-6h,8h,9h,11ah,14h,14ah,15h-1,3-dioxacyclotrideca[5,4-d]isoindole-2,7-dione (NP0289063)

MOL for NP0289063 ((6r,8s,11as,14s,14as,15s,17ar)-17-hydroxy-15-[(4-hydroxyphenyl)methyl]-6,8,13,14-tetramethyl-6h,8h,9h,11ah,14h,14ah,15h-1,3-dioxacyclotrideca[5,4-d]isoindole-2,7-dione)

3D MOL for NP0289063 ((6r,8s,11as,14s,14as,15s,17ar)-17-hydroxy-15-[(4-hydroxyphenyl)methyl]-6,8,13,14-tetramethyl-6h,8h,9h,11ah,14h,14ah,15h-1,3-dioxacyclotrideca[5,4-d]isoindole-2,7-dione)

3D SDF for NP0289063 ((6r,8s,11as,14s,14as,15s,17ar)-17-hydroxy-15-[(4-hydroxyphenyl)methyl]-6,8,13,14-tetramethyl-6h,8h,9h,11ah,14h,14ah,15h-1,3-dioxacyclotrideca[5,4-d]isoindole-2,7-dione)

3D-SDF for NP0289063 ((6r,8s,11as,14s,14as,15s,17ar)-17-hydroxy-15-[(4-hydroxyphenyl)methyl]-6,8,13,14-tetramethyl-6h,8h,9h,11ah,14h,14ah,15h-1,3-dioxacyclotrideca[5,4-d]isoindole-2,7-dione)

PDB for NP0289063 ((6r,8s,11as,14s,14as,15s,17ar)-17-hydroxy-15-[(4-hydroxyphenyl)methyl]-6,8,13,14-tetramethyl-6h,8h,9h,11ah,14h,14ah,15h-1,3-dioxacyclotrideca[5,4-d]isoindole-2,7-dione)

3D PDB for NP0289063 ((6r,8s,11as,14s,14as,15s,17ar)-17-hydroxy-15-[(4-hydroxyphenyl)methyl]-6,8,13,14-tetramethyl-6h,8h,9h,11ah,14h,14ah,15h-1,3-dioxacyclotrideca[5,4-d]isoindole-2,7-dione)

SMILES for NP0289063 ((6r,8s,11as,14s,14as,15s,17ar)-17-hydroxy-15-[(4-hydroxyphenyl)methyl]-6,8,13,14-tetramethyl-6h,8h,9h,11ah,14h,14ah,15h-1,3-dioxacyclotrideca[5,4-d]isoindole-2,7-dione)

INCHI for NP0289063 ((6r,8s,11as,14s,14as,15s,17ar)-17-hydroxy-15-[(4-hydroxyphenyl)methyl]-6,8,13,14-tetramethyl-6h,8h,9h,11ah,14h,14ah,15h-1,3-dioxacyclotrideca[5,4-d]isoindole-2,7-dione)

Structure for NP0289063 ((6r,8s,11as,14s,14as,15s,17ar)-17-hydroxy-15-[(4-hydroxyphenyl)methyl]-6,8,13,14-tetramethyl-6h,8h,9h,11ah,14h,14ah,15h-1,3-dioxacyclotrideca[5,4-d]isoindole-2,7-dione)

3D Structure for NP0289063 ((6r,8s,11as,14s,14as,15s,17ar)-17-hydroxy-15-[(4-hydroxyphenyl)methyl]-6,8,13,14-tetramethyl-6h,8h,9h,11ah,14h,14ah,15h-1,3-dioxacyclotrideca[5,4-d]isoindole-2,7-dione)