NP-MRD: Showing NP-Card for Paraherquamide H (NP0006282)

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Record Information

Version

2.0

Created at

2020-12-09 03:20:31 UTC

Updated at

2021-07-15 16:54:21 UTC

NP-MRD ID

NP0006282

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Paraherquamide H

Provided By

NPAtlas

Description

Paraherquamide H is found in Nocardiopsis gilva and Nocardiopsis gilva YIM 90087. Paraherquamide H was first documented in 2006 (PMID: 16608209). Based on a literature review a small amount of articles have been published on Paraherquamide H.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121123D          

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M  END

     RDKit          3D

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  Mrv1652306242121123D          

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M  END
> <DATABASE_ID>
NP0006282

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@]2(C3=C1C1=C(OC(C([H])=C([H])O1)(C([H])([H])[H])C([H])([H])[H])C([H])=C3[H])C([H])([H])[C@@]13N(C(=O)[C@@]4(N(C(=O)C([H])([H])[C@]4([H])C([H])([H])[H])C1([H])[H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H33N3O5/c1-15-11-19(32)31-14-26-13-27(25(4,5)18(26)12-28(15,31)23(34)30(26)6)16-7-8-17-21(20(16)29-22(27)33)35-10-9-24(2,3)36-17/h7-10,15,18H,11-14H2,1-6H3,(H,29,33)/t15-,18-,26+,27+,28+/m0/s1

> <INCHI_KEY>
SQFAENHNCOYHRZ-QPSLRDMESA-N

> <FORMULA>
C28H33N3O5

> <MOLECULAR_WEIGHT>
491.588

> <EXACT_MASS>
491.242021175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
53.40500867722584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,3'S,7'S,8R,12'S)-4,4,4',4',12',14'-hexamethyl-9,10-dihydro-4H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-9,10',13'-trione

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
1.8853417733333315

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.591616112618917

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9220026062248728

> <JCHEM_POLAR_SURFACE_AREA>
88.17999999999999

> <JCHEM_REFRACTIVITY>
133.05159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,3'S,7'S,8R,12'S)-4,4,4',4',12',14'-hexamethyl-10H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-9,10',13'-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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   -2.9097   -3.3615   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 16 17  2  0
 17 18  1  0
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 23 24  1  1
 23 25  1  0
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 35 36  1  0
 32  2  1  0
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  2 40  1  1
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 36 67  1  0
 36 68  1  0
 36 69  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      -6.479   0.979   0.140  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.344   1.003   1.130  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.723   0.359   2.446  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.367   0.007   2.993  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.089  -0.177   4.221  0.00  0.00           O+0
HETATM    6  N   UNK     0      -3.450  -0.086   1.926  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.059  -0.481   1.733  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.948  -0.902   0.282  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.682  -1.501  -0.100  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.068  -0.467  -0.906  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.416  -0.969  -2.250  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.381  -1.467  -3.115  0.00  0.00           O+0
HETATM   13  N   UNK     0       1.799  -0.813  -2.438  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.345  -0.312  -1.223  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.376  -0.142  -0.284  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.694   0.303   1.008  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.992   0.568   1.318  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.989   0.414   0.412  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.668  -0.024  -0.856  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.515  -0.255  -1.948  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.777   0.368  -2.055  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.654   0.604  -1.097  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.515   0.261   0.338  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.650   0.851   1.153  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.515  -1.267   0.457  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.276   0.715   0.835  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.818   0.762  -1.024  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.296   1.976  -0.356  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.853   1.109  -2.530  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.146   0.267  -0.660  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.110   1.204  -0.009  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.129   0.329   0.721  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.323  -0.973  -0.026  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.380  -1.297  -0.585  0.00  0.00           O+0
HETATM   35  N   UNK     0      -3.130  -1.751   0.012  0.00  0.00           N+0
HETATM   36  C   UNK     0      -3.034  -3.165  -0.179  0.00  0.00           C+0
HETATM   37  H   UNK     0      -7.135   0.105   0.409  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.160   0.970  -0.901  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.107   1.874   0.325  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.117   2.064   1.355  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.257   1.044   3.121  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.343  -0.542   2.297  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.460   0.379   2.015  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.780  -1.335   2.362  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.823  -2.444  -0.679  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.088  -1.789   0.811  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.377  -1.017  -3.310  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.902   0.426   1.750  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.262   0.918   2.326  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.078   0.704  -3.062  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.591   1.108  -1.391  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.187   1.652   0.589  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.417   0.049   1.311  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.332   1.195   2.142  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.227  -1.707  -0.528  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.499  -1.649   0.768  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.762  -1.621   1.181  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.450   2.071   0.716  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.823   2.000  -0.522  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.645   2.873  -0.923  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.631   0.496  -3.033  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.102   2.186  -2.600  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.161   0.969  -2.956  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.682  -0.107  -1.592  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.661   1.851   0.773  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.645   1.825  -0.778  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.155  -3.565   0.387  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.975  -3.652   0.148  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.910  -3.361  -1.269  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   32   40                                             
CONECT    3    2    4   41   42                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   32                                                  
CONECT    7    6    8   43   44                                             
CONECT    8    7    9   30   35                                             
CONECT    9    8   10   45   46                                             
CONECT   10    9   11   27   15                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   47                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   10                                                  
CONECT   16   15   17   48                                                  
CONECT   17   16   18   49                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   14                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   50                                                  
CONECT   22   21   23   51                                                  
CONECT   23   22   24   25   26                                             
CONECT   24   23   52   53   54                                             
CONECT   25   23   55   56   57                                             
CONECT   26   23   18                                                       
CONECT   27   10   28   29   30                                             
CONECT   28   27   58   59   60                                             
CONECT   29   27   61   62   63                                             
CONECT   30   27   31    8   64                                             
CONECT   31   30   32   65   66                                             
CONECT   32   31   33    2    6                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36    8                                                  
CONECT   36   35   67   68   69                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   13                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   28                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   36                                                            
CONECT   68   36                                                            
CONECT   69   36                                                            
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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 28 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  6
 31 65  1  0
 31 66  1  0
 36 67  1  0
 36 68  1  0
 36 69  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₃₃N₃O₅

Average Mass

491.5880 Da

Monoisotopic Mass

491.24202 Da

IUPAC Name

(1'R,3'S,7'S,8R,12'S)-4,4,4',4',12',14'-hexamethyl-9,10-dihydro-4H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-9,10',13'-trione

Traditional Name

(1'R,3'S,7'S,8R,12'S)-4,4,4',4',12',14'-hexamethyl-10H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-9,10',13'-trione

CAS Registry Number

Not Available

SMILES

C[C@H]1CC(=O)N2C[C@]34C[C@@]5(C(=O)NC6=C5C=CC5=C6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]12C(=O)N4C

InChI Identifier

InChI=1S/C28H33N3O5/c1-15-11-19(32)31-14-26-13-27(25(4,5)18(26)12-28(15,31)23(34)30(26)6)16-7-8-17-21(20(16)29-22(27)33)35-10-9-24(2,3)36-17/h7-10,15,18H,11-14H2,1-6H3,(H,29,33)/t15-,18-,26+,27+,28+/m0/s1

InChI Key

SQFAENHNCOYHRZ-QPSLRDMESA-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
Nocardiopsis gilva	LOTUS Database	35616633
Nocardiopsis gilva YIM 90087	NPAtlas	16608209

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	3.56	ALOGPS
logP	1.89	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.59	ChemAxon
pKa (Strongest Basic)	-0.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	88.18 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	133.05 m³·mol⁻¹	ChemAxon
Polarizability	53.41 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019958

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

102183346

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lopez-Gresa MP, Gonzalez MC, Ciavatta L, Ayala I, Moya P, Primo J: Insecticidal activity of Paraherquamides, including paraherquamide H and paraherquamide I, two new alkaloids isolated from Penicillium cluniae. J Agric Food Chem. 2006 Apr 19;54(8):2921-5. doi: 10.1021/jf0530998. [PubMed:16608209 ]

Showing NP-Card for Paraherquamide H (NP0006282)

MOL for NP0006282 (Paraherquamide H)

3D MOL for NP0006282 (Paraherquamide H)

3D SDF for NP0006282 (Paraherquamide H)

3D-SDF for NP0006282 (Paraherquamide H)

PDB for NP0006282 (Paraherquamide H)

3D PDB for NP0006282 (Paraherquamide H)

SMILES for NP0006282 (Paraherquamide H)

INCHI for NP0006282 (Paraherquamide H)

Structure for NP0006282 (Paraherquamide H)

3D Structure for NP0006282 (Paraherquamide H)