NP-MRD: Showing NP-Card for Mumbaistatin lactone tetramethyl derivative (NP0025555)

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Record Information

Version

1.0

Created at

2021-06-19 17:38:53 UTC

Updated at

2021-06-29 23:50:35 UTC

NP-MRD ID

NP0025555

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mumbaistatin lactone tetramethyl derivative

Provided By

JEOL Database JEOL Logo

Description

Mumbaistatin lactone tetramethyl derivative is found in Streptomyces sp. DSM 11641. It was first documented in 2001 (Vertesy, L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119383D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119383D          

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M  END
> <DATABASE_ID>
NP0025555

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(OC([H])([H])[H])=C2C(=C1[H])[C@@]1(O[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C1([H])[H])O[C@@]21OC(=O)C2=C(OC([H])([H])[H])C([H])=C3C(=O)C4=C([H])C([H])=C([H])C(OC([H])([H])[H])=C4C(=O)C3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H26O11/c1-37-19-9-5-7-16-23(19)29(35)24-17(28(16)34)14-21(39-3)25-27(24)32(42-30(25)36)26-18(8-6-10-20(26)38-2)31(43-32)12-11-15(41-31)13-22(33)40-4/h5-10,14-15H,11-13H2,1-4H3/t15-,31+,32+/m1/s1

> <INCHI_KEY>
CNGCGLPUWVPACJ-MXEUGKJKSA-N

> <FORMULA>
C32H26O11

> <MOLECULAR_WEIGHT>
586.549

> <EXACT_MASS>
586.147511657

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
59.57347198093979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1S,3'S,5''R)-4,7',10-trimethoxy-3,6,11-trioxo-6,11-dihydro-3H-dispiro[anthra[1,2-c]furan-1,1'-[2]benzofuran-3',2''-oxolane]-5''-yl]acetate

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
4.600269197

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.988588115179669

> <JCHEM_POLAR_SURFACE_AREA>
132.89000000000001

> <JCHEM_REFRACTIVITY>
148.93979999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,3'S,5''R)-4,7',10-trimethoxy-3,6,11-trioxodispiro[anthra[1,2-c]furan-1,1'-[2]benzofuran-3',2''-oxolane]-5''-ylacetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 75  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.745  -4.766   4.074  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.724  -4.324   3.179  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.123  -3.345   2.318  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.244  -2.857   2.282  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.976  -2.965   1.421  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.336  -1.807   0.500  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.473  -0.465   1.204  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.077   0.501   0.112  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.946  -0.260  -0.563  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.293  -1.649  -0.481  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.283  -0.037   0.164  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.362  -0.034  -0.786  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.960  -1.341  -0.815  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.244  -1.321  -0.373  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.964  -2.293  -0.268  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.573   0.074  -0.077  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.789   0.590   0.358  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.807  -0.287   0.577  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.042   0.230   1.056  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.868   1.972   0.523  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.753   2.793   0.250  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.536   2.247  -0.170  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.458   0.863  -0.330  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.391   3.152  -0.411  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.261   2.689  -0.471  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.617   4.614  -0.511  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.636   5.493  -0.998  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.539   5.039  -1.535  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.602   5.147  -0.586  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.878   6.870  -1.056  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.087   7.389  -0.599  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.065   6.526  -0.110  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.833   5.143  -0.077  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.905   4.253   0.403  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.924   4.719   0.899  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.741   0.235  -2.116  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.325   0.540  -3.338  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.684   0.656  -3.351  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.307   0.719  -4.629  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.477   0.720  -4.435  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.915   0.575  -4.299  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.482   0.254  -3.066  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.640   0.094  -1.979  0.00  0.00           C+0
HETATM   44  H   UNK     0      -4.585  -5.193   3.517  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.321  -5.545   4.713  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.080  -3.941   4.710  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.105  -2.704   2.033  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.706  -3.840   0.818  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.254  -2.031  -0.057  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.773  -0.383   2.045  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.482  -0.285   1.587  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.928   0.647  -0.563  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.782   1.473   0.516  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.493   0.910   0.326  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.726  -0.613   1.194  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.915   0.719   2.027  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.790   2.446   0.850  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.455   4.580  -0.972  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.328   4.729   0.389  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.911   6.192  -0.475  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.126   7.537  -1.471  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.273   8.460  -0.640  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.015   6.934   0.234  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.067   1.661  -5.133  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.389   0.691  -4.474  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.035  -0.143  -5.248  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.863   0.976  -5.417  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.556   0.712  -5.167  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.556   0.128  -2.969  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   47   48                                             
CONECT    6    7    5   10   49                                             
CONECT    7    6    8   50   51                                             
CONECT    8    7    9   52   53                                             
CONECT    9    8   43   11   10                                             
CONECT   10    9    6                                                       
CONECT   11    9   12                                                       
CONECT   12   11   36   13   23                                             
CONECT   13   14   12                                                       
CONECT   14   16   13   15                                                  
CONECT   15   14                                                            
CONECT   16   17   23   14                                                  
CONECT   17   20   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   54   55   56                                             
CONECT   20   21   17   57                                                  
CONECT   21   34   22   20                                                  
CONECT   22   24   21   23                                                  
CONECT   23   22   16   12                                                  
CONECT   24   26   22   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27   33                                                  
CONECT   27   30   28   26                                                  
CONECT   28   27   29                                                       
CONECT   29   28   58   59   60                                             
CONECT   30   31   27   61                                                  
CONECT   31   30   32   62                                                  
CONECT   32   31   33   63                                                  
CONECT   33   34   32   26                                                  
CONECT   34   33   21   35                                                  
CONECT   35   34                                                            
CONECT   36   12   37   43                                                  
CONECT   37   36   40   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   64   65   66                                             
CONECT   40   37   41   67                                                  
CONECT   41   40   42   68                                                  
CONECT   42   43   41   69                                                  
CONECT   43   42    9   36                                                  
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   29                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   30                                                            
CONECT   62   31                                                            
CONECT   63   32                                                            
CONECT   64   39                                                            
CONECT   65   39                                                            
CONECT   66   39                                                            
CONECT   67   40                                                            
CONECT   68   41                                                            
CONECT   69   42                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

RDKit          3D

69 75  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₆O₁₁

Average Mass

586.5490 Da

Monoisotopic Mass

586.14751 Da

IUPAC Name

methyl 2-[(1S,3'S,5''R)-4,7',10-trimethoxy-3,6,11-trioxo-6,11-dihydro-3H-dispiro[anthra[1,2-c]furan-1,1'-[2]benzofuran-3',2''-oxolane]-5''-yl]acetate

Traditional Name

methyl (1S,3'S,5''R)-4,7',10-trimethoxy-3,6,11-trioxodispiro[anthra[1,2-c]furan-1,1'-[2]benzofuran-3',2''-oxolane]-5''-ylacetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(OC([H])([H])[H])=C2C(=C1[H])[C@@]1(O[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C1([H])[H])O[C@@]21OC(=O)C2=C(OC([H])([H])[H])C([H])=C3C(=O)C4=C([H])C([H])=C([H])C(OC([H])([H])[H])=C4C(=O)C3=C12

InChI Identifier

InChI=1S/C32H26O11/c1-37-19-9-5-7-16-23(19)29(35)24-17(28(16)34)14-21(39-3)25-27(24)32(42-30(25)36)26-18(8-6-10-20(26)38-2)31(43-32)12-11-15(41-31)13-22(33)40-4/h5-10,14-15H,11-13H2,1-4H3/t15-,31+,32+/m1/s1

InChI Key

CNGCGLPUWVPACJ-MXEUGKJKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃ at 280K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃ at 280K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃ at 280K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃ at 280K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃ at 280K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃ at 280K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃ at 280K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃ at 280K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃ at 280K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃ at 280K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃ at 280K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃ at 280K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃ at 280K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃ at 280K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃ at 280K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃ at 280K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃ at 280K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃ at 280K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃ at 280K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃ at 280K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp. DSM 11641	JEOL database	Vertesy, L., et al, J. Antibiotics 54, 354 (2001)

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	2.82	ALOGPS
logP	4.6	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	132.89 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	148.94 m³·mol⁻¹	ChemAxon
Polarizability	59.57 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

Vertesy, L., et al. (2001). Vertesy, L., et al, J. Antibiotics 54, 354 (2001). J. Antibiotics.

Showing NP-Card for Mumbaistatin lactone tetramethyl derivative (NP0025555)

MOL for NP0025555 (Mumbaistatin lactone tetramethyl derivative)

3D MOL for NP0025555 (Mumbaistatin lactone tetramethyl derivative)

3D SDF for NP0025555 (Mumbaistatin lactone tetramethyl derivative)

3D-SDF for NP0025555 (Mumbaistatin lactone tetramethyl derivative)

PDB for NP0025555 (Mumbaistatin lactone tetramethyl derivative)

3D PDB for NP0025555 (Mumbaistatin lactone tetramethyl derivative)

SMILES for NP0025555 (Mumbaistatin lactone tetramethyl derivative)

INCHI for NP0025555 (Mumbaistatin lactone tetramethyl derivative)

Structure for NP0025555 (Mumbaistatin lactone tetramethyl derivative)

3D Structure for NP0025555 (Mumbaistatin lactone tetramethyl derivative)