NP-MRD: Showing NP-Card for Renieramycin J (NP0080067)

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Record Information

Version

2.0

Created at

2022-04-29 01:08:04 UTC

Updated at

2022-04-29 01:08:04 UTC

NP-MRD ID

NP0080067

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Renieramycin J

Description

500111-59-1 Belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton. Renieramycin J is found in Neopetrosia sp. Based on a literature review very few articles have been published on 500111-59-1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203082D          

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M  END

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M  END


  Mrv1652304292203082D          

 44 48  0  0  1  0            999 V2000
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    1.4151    2.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157    1.8940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7526    2.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738    2.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    0.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    2.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    3.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    0.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    4.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492    5.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    5.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    5.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073    2.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6851    1.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652    0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  6  0  0  0
 22 27  1  6  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 21 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
  1 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0080067

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C(=O)C2=C([C@H](COC(=O)C(\C)=C/C)N3[C@@H](CC(C)=O)[C@@H]4CC5=C([C@H]([C@@H]3C2)N4C)C(=O)C(OC)=C(C)C5=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N2O9/c1-9-14(2)33(41)44-13-23-24-18(27(37)16(4)31(42-7)29(24)39)12-22-26-25-19(28(38)17(5)32(43-8)30(25)40)11-20(34(26)6)21(35(22)23)10-15(3)36/h9,20-23,26H,10-13H2,1-8H3/b14-9-/t20-,21-,22-,23-,26-/m0/s1

> <INCHI_KEY>
QEEORNSQNFHORE-RWLCNBJPSA-N

> <FORMULA>
C33H38N2O9

> <MOLECULAR_WEIGHT>
606.672

> <EXACT_MASS>
606.257730812

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
62.460990448164964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,10R,12S,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.0419972173333316

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.624636795846207

> <JCHEM_PKA_STRONGEST_BASIC>
4.321920850718178

> <JCHEM_POLAR_SURFACE_AREA>
136.59

> <JCHEM_REFRACTIVITY>
164.04739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,10R,12S,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      11.363   2.863   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.776   4.347   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.697   5.446   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.110   6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.206   5.062   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.793   3.578   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.872   2.479   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.459   0.995   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.302   3.194   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.223   4.293   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.636   5.776   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       8.127   6.161   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.540   7.645   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.031   8.029   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.444   9.513   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.365  10.612   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.935   9.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.348  11.381   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.269  12.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.014   8.798   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.879   7.117   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.395   7.530   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.054   6.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.642   5.289   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.399   3.948   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.883   3.535   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       5.138   5.594   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       6.484   4.846   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.616   2.622   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.374   1.281   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.076   2.636   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.319   3.977   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.102   5.304   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.344   6.644   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.221   3.992   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.294   1.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.246   1.324   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.828   8.330   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.252   9.759   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.727   9.974   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.201  10.971   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.267   4.732   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.346   3.632   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.442   1.764   0.000  0.00  0.00           C+0
CONECT    1    2    7   44                                                  
CONECT    2    1    3   42                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    1    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   26                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11    5   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21   11   22   38                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   10   27                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
CONECT   29   25   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   24   34                                                  
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   31   37                                                       
CONECT   37   36                                                            
CONECT   38   21   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    2   43                                                       
CONECT   43   42                                                            
CONECT   44    1                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₈N₂O₉

Average Mass

606.6720 Da

Monoisotopic Mass

606.25773 Da

IUPAC Name

[(1R,2S,10R,12S,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(=O)C2=C([C@H](COC(=O)C(\C)=C/C)N3[C@@H](CC(C)=O)[C@@H]4CC5=C([C@H]([C@@H]3C2)N4C)C(=O)C(OC)=C(C)C5=O)C1=O

InChI Identifier

InChI=1S/C33H38N2O9/c1-9-14(2)33(41)44-13-23-24-18(27(37)16(4)31(42-7)29(24)39)12-22-26-25-19(28(38)17(5)32(43-8)30(25)40)11-20(34(26)6)21(35(22)23)10-15(3)36/h9,20-23,26H,10-13H2,1-8H3/b14-9-/t20-,21-,22-,23-,26-/m0/s1

InChI Key

QEEORNSQNFHORE-RWLCNBJPSA-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
Neopetrosia sp.	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Isoquinoline quinones

Direct Parent

Isoquinoline quinones

Alternative Parents

Substituents

Isoquinoline quinone
Isoquinolone
Fatty acid ester
N-methylpiperazine
N-alkylpiperazine
Beta-aminoketone
1,4-diazinane
Gamma-aminoketone
Fatty acyl
Piperazine
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Amine
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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
logP	2.76	ALOGPS
logP	3.04	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	17.62	ChemAxon
pKa (Strongest Basic)	4.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	136.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	164.05 m³·mol⁻¹	ChemAxon
Polarizability	62.46 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00045043

Chemspider ID

10478664

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11319422

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Renieramycin J (NP0080067)

MOL for NP0080067 (Renieramycin J)

3D MOL for NP0080067 (Renieramycin J)

3D SDF for NP0080067 (Renieramycin J)

3D-SDF for NP0080067 (Renieramycin J)

PDB for NP0080067 (Renieramycin J)

3D PDB for NP0080067 (Renieramycin J)

SMILES for NP0080067 (Renieramycin J)

INCHI for NP0080067 (Renieramycin J)

Structure for NP0080067 (Renieramycin J)

3D Structure for NP0080067 (Renieramycin J)