NP-MRD: Showing NP-Card for (1r,2s,15r,17s)-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),6,8,10,19(28),20,22,24-octaene-13,27-dione (NP0320901)

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Record Information

Version

2.0

Created at

2022-09-11 22:48:32 UTC

Updated at

2022-09-11 22:48:32 UTC

NP-MRD ID

NP0320901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,15r,17s)-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),6,8,10,19(28),20,22,24-octaene-13,27-dione

Description

Paraensidimerine F 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. Based on a literature review very few articles have been published on Paraensidimerine F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122200482D          

 36 42  0  0  1  0            999 V2000
    8.1495    4.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8963    4.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    3.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    4.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8367    3.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901    2.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1967    2.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5567    2.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098    3.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2564    3.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1370    1.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3304    1.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8686    3.9162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8020    4.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8813    2.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6811    3.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309122200482D          

 36 42  0  0  1  0            999 V2000
    8.1495    4.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
 25 36  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320901

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H30N2O4/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/h6-13,18-19,24H,14-15H2,1-5H3/t18-,19-,24-,30+/m0/s1

> <INCHI_KEY>
DUHDIWSVGBLULV-GCIUHJGESA-N

> <FORMULA>
C30H30N2O4

> <MOLECULAR_WEIGHT>
482.58

> <EXACT_MASS>
482.220557454

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
53.00283954568518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,15R,17S)-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),6,8,10,19(28),20,22,24-octaene-13,27-dione

> <JCHEM_LOGP>
2.5242606786666677

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.21180467140856607

> <JCHEM_POLAR_SURFACE_AREA>
59.08

> <JCHEM_REFRACTIVITY>
138.7286

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,15R,17S)-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),6,8,10,19(28),20,22,24-octaene-13,27-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      15.212   9.046   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      14.740   7.580   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      13.234   7.257   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.201   8.399   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.762   5.791   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.795   4.649   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.300   4.973   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.334   3.831   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.839   4.154   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.312   5.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.279   6.762   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.773   6.438   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.322   3.183   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.817   2.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.397   1.433   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.513   2.040   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.784   4.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.256   5.467   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.554   6.838   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.088   7.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.964   8.845   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.752   5.345   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.413   3.299   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.947   3.772   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.245   5.142   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.707   5.219   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.005   6.590   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.467   6.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.631   5.373   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.333   4.003   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.871   3.926   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       5.574   2.555   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.738   1.262   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.112   2.478   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.814   1.108   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.718   6.608   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   18                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7    2                                                  
CONECT   13    6   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   23                                                  
CONECT   18   17    5   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   36                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23   25   34                                                  
CONECT   25   24   26   36                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   24   35                                                  
CONECT   35   34                                                            
CONECT   36   25   20                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₀N₂O₄

Average Mass

482.5800 Da

Monoisotopic Mass

482.22056 Da

IUPAC Name

(1R,2S,15R,17S)-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),6,8,10,19(28),20,22,24-octaene-13,27-dione

Traditional Name

(1R,2S,15R,17S)-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),6,8,10,19(28),20,22,24-octaene-13,27-dione

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H30N2O4/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/h6-13,18-19,24H,14-15H2,1-5H3/t18-,19-,24-,30+/m0/s1

InChI Key

DUHDIWSVGBLULV-GCIUHJGESA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Dihydroquinoline
Pyranopyridine
Alkyl aryl ether
Pyridinone
Pyran
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous ester
Lactam
Oxacycle
Ether
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organic oxygen 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	2.52	ChemAxon
pKa (Strongest Basic)	0.21	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	138.73 m³·mol⁻¹	ChemAxon
Polarizability	53 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

10394525

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21770543

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,15r,17s)-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),6,8,10,19(28),20,22,24-octaene-13,27-dione (NP0320901)

MOL for NP0320901 ((1r,2s,15r,17s)-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),6,8,10,19(28),20,22,24-octaene-13,27-dione)

3D MOL for NP0320901 ((1r,2s,15r,17s)-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),6,8,10,19(28),20,22,24-octaene-13,27-dione)

3D SDF for NP0320901 ((1r,2s,15r,17s)-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),6,8,10,19(28),20,22,24-octaene-13,27-dione)

3D-SDF for NP0320901 ((1r,2s,15r,17s)-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),6,8,10,19(28),20,22,24-octaene-13,27-dione)

PDB for NP0320901 ((1r,2s,15r,17s)-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),6,8,10,19(28),20,22,24-octaene-13,27-dione)

3D PDB for NP0320901 ((1r,2s,15r,17s)-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),6,8,10,19(28),20,22,24-octaene-13,27-dione)

SMILES for NP0320901 ((1r,2s,15r,17s)-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),6,8,10,19(28),20,22,24-octaene-13,27-dione)

INCHI for NP0320901 ((1r,2s,15r,17s)-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),6,8,10,19(28),20,22,24-octaene-13,27-dione)

Structure for NP0320901 ((1r,2s,15r,17s)-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),6,8,10,19(28),20,22,24-octaene-13,27-dione)

3D Structure for NP0320901 ((1r,2s,15r,17s)-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),6,8,10,19(28),20,22,24-octaene-13,27-dione)