NP-MRD: Showing NP-Card for 10-O-acetylsclerotiamide (NP0018249)

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Record Information

Version

2.0

Created at

2021-01-06 02:54:41 UTC

Updated at

2021-07-15 17:27:41 UTC

NP-MRD ID

NP0018249

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-O-acetylsclerotiamide

Provided By

NPAtlas

Description

10-O-acetylsclerotiamide is found in bacterium. 10-O-acetylsclerotiamide was first documented in 2018 (PMID: 29884864). Based on a literature review very few articles have been published on (1'R,3R,3'S,6'S,7'R)-2,13'-dihydroxy-4',4',7,7-tetramethyl-2',8'-dioxo-7H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]Tetradecan]-13'-en-6'-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104323D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242104323D          

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 23  5  1  0  0  0  0
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  6 15  1  6  0  0  0
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 37 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018249

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@]2(C3=C1C1=C(OC(C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C3[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]13N([H])C(=O)[C@@]4(N(C1=O)C([H])([H])C([H])([H])C4([H])[H])C(=O)[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H29N3O7/c1-13(32)37-20-27(15-7-8-16-14(17(15)29-22(27)35)9-11-24(2,3)38-16)25(4,5)18-19(33)26-10-6-12-31(26)23(36)28(18,20)30-21(26)34/h7-9,11,18,20H,6,10,12H2,1-5H3,(H,29,35)(H,30,34)/t18-,20-,26-,27-,28+/m0/s1

> <INCHI_KEY>
QHMNOBGUOFGOBV-HIKJQHPCSA-N

> <FORMULA>
C28H29N3O7

> <MOLECULAR_WEIGHT>
519.554

> <EXACT_MASS>
519.200550286

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
53.66432340372077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,3R,3'S,6'S,7'R)-4',4',7,7-tetramethyl-2,2',8',13'-tetraoxo-2,7-dihydro-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-6'-yl acetate

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
1.3870929930000004

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.465928672236842

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.043422317806511

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3991594297593855

> <JCHEM_POLAR_SURFACE_AREA>
131.10999999999999

> <JCHEM_REFRACTIVITY>
134.2671

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,3R,3'S,6'S,7'R)-4',4',7,7-tetramethyl-2,2',8',13'-tetraoxo-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-6'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 73  0  0  0  0  0  0  0  0999 V2000
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 37 65  1  0
 37 66  1  0
 37 67  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       0.037   4.607  -0.741  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.270   3.164  -0.953  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.021   2.717  -2.119  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.790   2.359   0.045  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.056   1.022  -0.207  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.399   0.547   0.026  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.393   1.514   0.538  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.650   0.889   0.836  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.601   1.509   1.352  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.743  -0.567   0.483  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.024  -1.204   0.658  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.604  -1.226  -0.764  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.405  -1.234  -1.690  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.370  -0.591  -0.947  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.107   0.021  -1.197  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.627   0.110  -2.354  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.559  -1.297   1.089  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.673  -2.440   1.460  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.350  -0.466   1.152  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.038  -1.103   0.970  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.612  -1.740   2.286  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.051  -2.183  -0.039  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.173   0.091   0.644  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.161   0.847   1.840  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.582   1.377   2.721  0.00  0.00           O+0
HETATM   26  N   UNK     0       1.565   0.935   1.921  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.107   0.273   0.772  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.085  -0.217  -0.003  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.476  -0.876  -1.176  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.785  -1.039  -1.553  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.804  -0.543  -0.762  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.428   0.107   0.391  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.528   0.620   1.204  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.782   0.468   0.851  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.195  -0.222  -0.375  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.073   0.717  -1.194  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.098  -1.376   0.078  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.124  -0.702  -1.131  0.00  0.00           O+0
HETATM   39  H   UNK     0       0.885   4.934  -1.384  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.225   4.792   0.319  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.831   5.249  -1.060  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.777   0.806  -1.279  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.166   2.498   0.649  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.684  -0.649   1.352  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.950  -2.256   1.044  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.280  -2.069  -0.916  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.132  -0.237  -0.865  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.170  -2.317  -1.877  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.691  -0.717  -2.620  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.437   0.084   2.142  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.404  -2.168   2.160  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.724  -1.078   3.141  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.291  -2.609   2.438  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.054  -2.720  -0.092  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.437  -1.917  -1.019  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.718  -3.017   0.339  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.129   1.407   2.692  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.716  -1.276  -1.826  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.056  -1.555  -2.466  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.232   1.136   2.121  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.566   0.868   1.490  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.983   0.897  -0.556  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.571   1.675  -1.384  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.425   0.265  -2.126  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.782  -1.688  -0.731  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.728  -0.975   0.900  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.492  -2.229   0.451  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   23   42                                             
CONECT    6    5    7   15   19                                             
CONECT    7    6    8   43                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17   14                                             
CONECT   11   10   12   44   45                                             
CONECT   12   11   13   46   47                                             
CONECT   13   12   14   48   49                                             
CONECT   14   13   15   10                                                  
CONECT   15   14   16    6                                                  
CONECT   16   15                                                            
CONECT   17   10   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20    6   50                                             
CONECT   20   19   21   22   23                                             
CONECT   21   20   51   52   53                                             
CONECT   22   20   54   55   56                                             
CONECT   23   20   24    5   28                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   57                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   23                                                  
CONECT   29   28   30   58                                                  
CONECT   30   29   31   59                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33   27                                                  
CONECT   33   32   34   60                                                  
CONECT   34   33   35   61                                                  
CONECT   35   34   36   37   38                                             
CONECT   36   35   62   63   64                                             
CONECT   37   35   65   66   67                                             
CONECT   38   35   31                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    7                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   19                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   26                                                            
CONECT   58   29                                                            
CONECT   59   30                                                            
CONECT   60   33                                                            
CONECT   61   34                                                            
CONECT   62   36                                                            
CONECT   63   36                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   37                                                            
CONECT   67   37                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

RDKit          3D

67 73  0  0  0  0  0  0  0  0999 V2000
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 23  5  1  0
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  6 15  1  6
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 36 63  1  0
 36 64  1  0
 37 65  1  0
 37 66  1  0
 37 67  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1'r,3R,3's,6's,7'r)-2,13'-Dihydroxy-4',4',7,7-tetramethyl-2',8'-dioxo-7H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0,.0,]tetradecan]-13'-en-6'-yl acetic acid	Generator

Chemical Formula

C₂₈H₂₉N₃O₇

Average Mass

519.5540 Da

Monoisotopic Mass

519.20055 Da

IUPAC Name

(1'S,3R,3'S,6'S,7'R)-4',4',7,7-tetramethyl-2,2',8',13'-tetraoxo-2,7-dihydro-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-6'-yl acetate

Traditional Name

(1'S,3R,3'S,6'S,7'R)-4',4',7,7-tetramethyl-2,2',8',13'-tetraoxo-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-6'-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1[C@@]23NC(=O)[C@]4(CCCN4C2=O)C(=O)[C@H]3C(C)(C)[C@]11C(=O)NC2=C1C=CC1=C2C=CC(C)(C)O1

InChI Identifier

InChI=1S/C28H29N3O7/c1-13(32)37-20-27(15-7-8-16-14(17(15)29-22(27)35)9-11-24(2,3)38-16)25(4,5)18-19(33)26-10-6-12-31(26)23(36)28(18,20)30-21(26)34/h7-9,11,18,20H,6,10,12H2,1-5H3,(H,29,35)(H,30,34)/t18-,20-,26-,27-,28+/m0/s1

InChI Key

QHMNOBGUOFGOBV-HIKJQHPCSA-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
Bacterium; sewage; soil	NPAtlas	29884864

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	2.45	ALOGPS
logP	1.39	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	10.04	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	131.11 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	134.27 m³·mol⁻¹	ChemAxon
Polarizability	53.66 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	No	ChemAxon

External Links

NPAtlas ID

NPA021791

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

139589563

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Afiyatullov SS, Zhuravleva OI, Antonov AS, Berdyshev DV, Pivkin MV, Denisenko VA, Popov RS, Gerasimenko AV, von Amsberg G, Dyshlovoy SA, Leshchenko EV, Yurchenko AN: Prenylated indole alkaloids from co-culture of marine-derived fungi Aspergillus sulphureus and Isaria felina. J Antibiot (Tokyo). 2018 Oct;71(10):846-853. doi: 10.1038/s41429-018-0072-9. Epub 2018 Jun 8. [PubMed:29884864 ]

Showing NP-Card for 10-O-acetylsclerotiamide (NP0018249)

MOL for NP0018249 (10-O-acetylsclerotiamide)

3D MOL for NP0018249 (10-O-acetylsclerotiamide)

3D SDF for NP0018249 (10-O-acetylsclerotiamide)

3D-SDF for NP0018249 (10-O-acetylsclerotiamide)

PDB for NP0018249 (10-O-acetylsclerotiamide)

3D PDB for NP0018249 (10-O-acetylsclerotiamide)

SMILES for NP0018249 (10-O-acetylsclerotiamide)

INCHI for NP0018249 (10-O-acetylsclerotiamide)

Structure for NP0018249 (10-O-acetylsclerotiamide)

3D Structure for NP0018249 (10-O-acetylsclerotiamide)