NP-MRD: Showing NP-Card for Paraensidimerin G (NP0067639)

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Record Information

Version

2.0

Created at

2022-04-28 12:29:23 UTC

Updated at

2022-04-28 12:29:23 UTC

NP-MRD ID

NP0067639

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Paraensidimerin G

Description

(1S,2R,17R)-3,3,12,17,26-pentamethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁸.0²⁰,²⁵]Nonacosa-5(14),6,8,10,15,19(28),20,22,24-nonaene-13,27-dione belongs to the class of organic compounds known as pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine. Paraensidimerin G is found in Euxylophora paraensis. Based on a literature review very few articles have been published on (1S,2R,17R)-3,3,12,17,26-pentamethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁸.0²⁰,²⁵]Nonacosa-5(14),6,8,10,15,19(28),20,22,24-nonaene-13,27-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282214292D          

 36 42  0  0  1  0            999 V2000
   10.9088    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1620    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085    2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8019    1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5488    1.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1023    0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7422    0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1888    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4419    2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885    2.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2485    2.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5016    3.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0060    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208    2.3310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4866    1.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304282214292D          

 36 42  0  0  1  0            999 V2000
   10.9088    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1620    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0067639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(=O)C2=C(O[C@]3(C)C[C@H]2[C@@H]2C(=C3)C3=C(OC2(C)C)C2=CC=CC=C2N(C)C3=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H28N2O4/c1-29(2)24-18(22-25(35-29)16-10-6-8-12-20(16)31(4)27(22)33)14-30(3)15-19(24)23-26(36-30)17-11-7-9-13-21(17)32(5)28(23)34/h6-14,19,24H,15H2,1-5H3/t19-,24+,30+/m1/s1

> <INCHI_KEY>
GOMYFBXXKAFFLM-WEWKHQNJSA-N

> <FORMULA>
C30H28N2O4

> <MOLECULAR_WEIGHT>
480.564

> <EXACT_MASS>
480.20490739

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
53.17485956568439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,17R)-3,3,12,17,26-pentamethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0^{2,15}.0^{5,14}.0^{6,11}.0^{19,28}.0^{20,25}]nonacosa-5(14),6,8,10,15,19(28),20,22,24-nonaene-13,27-dione

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
2.274588657333336

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.204361429640741

> <JCHEM_POLAR_SURFACE_AREA>
59.08

> <JCHEM_REFRACTIVITY>
139.4246

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,17R)-3,3,12,17,26-pentamethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0^{2,15}.0^{5,14}.0^{6,11}.0^{19,28}.0^{20,25}]nonacosa-5(14),6,8,10,15,19(28),20,22,24-nonaene-13,27-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      20.363   1.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.836   2.661   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.803   3.803   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.297   3.479   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.824   2.013   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.858   0.871   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.319   1.690   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.286   2.832   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.758   4.298   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.725   5.440   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      17.264   4.621   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      17.736   6.087   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.780   2.508   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.078   3.879   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.612   4.351   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.242   3.649   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.769   2.183   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.231   2.260   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.395   0.967   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.857   1.044   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.155   2.414   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.991   3.708   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.529   3.631   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.098  -0.404   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       9.636  -0.481   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.338  -1.851   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.471   0.813   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.937   0.340   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.308   1.042   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.341  -0.100   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      15.846   0.224   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.235  -1.172   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.612  -1.616   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.276   2.386   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.262  -1.697   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.488   5.886   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   31                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4   12                                                  
CONECT   12   11                                                            
CONECT   13    8   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   34   36                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   19   25   35                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   17   28                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   13   30                                                  
CONECT   30   29   31   32   33                                             
CONECT   31   30    7                                                       
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   28   15                                                       
CONECT   35   24                                                            
CONECT   36   15                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₈N₂O₄

Average Mass

480.5640 Da

Monoisotopic Mass

480.20491 Da

IUPAC Name

(1S,2R,17R)-3,3,12,17,26-pentamethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0^{2,15}.0^{5,14}.0^{6,11}.0^{19,28}.0^{20,25}]nonacosa-5(14),6,8,10,15,19(28),20,22,24-nonaene-13,27-dione

Traditional Name

(1S,2R,17R)-3,3,12,17,26-pentamethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0^{2,15}.0^{5,14}.0^{6,11}.0^{19,28}.0^{20,25}]nonacosa-5(14),6,8,10,15,19(28),20,22,24-nonaene-13,27-dione

CAS Registry Number

Not Available

SMILES

CN1C(=O)C2=C(O[C@]3(C)C[C@H]2[C@@H]2C(=C3)C3=C(OC2(C)C)C2=CC=CC=C2N(C)C3=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C30H28N2O4/c1-29(2)24-18(22-25(35-29)16-10-6-8-12-20(16)31(4)27(22)33)14-30(3)15-19(24)23-26(36-30)17-11-7-9-13-21(17)32(5)28(23)34/h6-14,19,24H,15H2,1-5H3/t19-,24+,30+/m1/s1

InChI Key

GOMYFBXXKAFFLM-WEWKHQNJSA-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
Euxylophora paraensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Pyranoquinolines

Alternative Parents

Substituents

Pyranoquinoline
Dihydroquinolone
Pyranopyridine
Dihydroquinoline
Pyridinone
Alkyl aryl ether
Benzenoid
Pyridine
Pyran
Heteroaromatic compound
Vinylogous ester
Lactam
Oxacycle
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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
logP	3.95	ALOGPS
logP	2.27	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	0.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	59.08 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	139.42 m³·mol⁻¹	ChemAxon
Polarizability	53.17 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

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

162844130

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Paraensidimerin G (NP0067639)

MOL for NP0067639 (Paraensidimerin G)

3D MOL for NP0067639 (Paraensidimerin G)

3D SDF for NP0067639 (Paraensidimerin G)

3D-SDF for NP0067639 (Paraensidimerin G)

PDB for NP0067639 (Paraensidimerin G)

3D PDB for NP0067639 (Paraensidimerin G)

SMILES for NP0067639 (Paraensidimerin G)

INCHI for NP0067639 (Paraensidimerin G)

Structure for NP0067639 (Paraensidimerin G)

3D Structure for NP0067639 (Paraensidimerin G)