NP-MRD: Showing NP-Card for 1,13'-dihydroxy-4',4',7,7-tetramethyl-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,8'-dione (NP0220523)

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Record Information

Version

2.0

Created at

2022-09-05 21:51:34 UTC

Updated at

2022-09-05 21:51:34 UTC

NP-MRD ID

NP0220523

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,13'-dihydroxy-4',4',7,7-tetramethyl-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,8'-dione

Description

MEGxm0_000281 belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Based on a literature review very few articles have been published on MEGxm0_000281.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052223512D          

 34 40  0  0  0  0            999 V2000
   10.5849    1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7790    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0926    1.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7453    0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146   -0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3512    1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9235    1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898    0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826   -0.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9091   -1.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592   -0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1179   -1.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5865   -0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194   -0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852    0.0876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640    1.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830    1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840    0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389    0.1883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495   -1.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9161    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731    1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6416    1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819    1.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 31 33  1  0  0  0  0
  7 34  1  0  0  0  0
  2 34  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052223512D          

 34 40  0  0  0  0            999 V2000
   10.5849    1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7790    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0220523

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C2CC34CCCN3C(=O)C2(CC11C(=O)N(O)C2=C1C=CC1=C2C=CC(C)(C)O1)N=C4O

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N3O5/c1-22(2)10-8-14-16(34-22)7-6-15-18(14)29(33)20(31)25(15)13-26-17(23(25,3)4)12-24(19(30)27-26)9-5-11-28(24)21(26)32/h6-8,10,17,33H,5,9,11-13H2,1-4H3,(H,27,30)

> <INCHI_KEY>
KGCIBVDLLPYXFL-UHFFFAOYSA-N

> <FORMULA>
C26H29N3O5

> <MOLECULAR_WEIGHT>
463.534

> <EXACT_MASS>
463.210721046

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
49.447641615213115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,13'-dihydroxy-4',4',7,7-tetramethyl-2,7-dihydro-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecan]-13'-ene-2,8'-dione

> <JCHEM_LOGP>
2.4992311216666656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.944392763571

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9445421262977494

> <JCHEM_PKA_STRONGEST_BASIC>
0.14152864413257127

> <JCHEM_POLAR_SURFACE_AREA>
102.67

> <JCHEM_REFRACTIVITY>
123.92549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,13'-dihydroxy-4',4',7,7-tetramethyl-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecan]-13'-ene-2,8'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      19.759   1.876   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.254   2.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.839   3.629   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.191   0.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.827  -0.049   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.526   0.775   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.589   2.314   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.288   3.138   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.924   2.423   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.861   0.884   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.162   0.060   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      13.781  -1.432   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      14.764  -2.617   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.244  -1.530   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.420  -2.831   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.675  -0.099   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.428  -1.051   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.996  -0.334   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       7.626   0.164   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       8.069   1.499   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.453   2.175   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.688   1.990   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.313   2.785   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.033   1.885   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.637   0.438   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       6.233   0.351   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       7.373  -0.942   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.999  -2.436   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.291   2.613   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.445   1.315   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.043   1.334   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.150   2.870   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.398   2.067   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.953   3.029   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   34                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10   17   31                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   27   30                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26   29                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   18   28                                                  
CONECT   28   27                                                            
CONECT   29   22   30                                                       
CONECT   30   29   18   31                                                  
CONECT   31   30   16   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    7    2                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₉N₃O₅

Average Mass

463.5340 Da

Monoisotopic Mass

463.21072 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)C2CC34CCCN3C(=O)C2(CC11C(=O)N(O)C2=C1C=CC1=C2C=CC(C)(C)O1)N=C4O

InChI Identifier

InChI=1S/C26H29N3O5/c1-22(2)10-8-14-16(34-22)7-6-15-18(14)29(33)20(31)25(15)13-26-17(23(25,3)4)12-24(19(30)27-26)9-5-11-28(24)21(26)32/h6-8,10,17,33H,5,9,11-13H2,1-4H3,(H,27,30)

InChI Key

KGCIBVDLLPYXFL-UHFFFAOYSA-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 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Alpha-amino acid or derivatives
Azaspirodecane
Indole or derivatives
Indolizidine
Dioxopiperazine
2,5-dioxopiperazine
Alkyl aryl ether
Delta-lactam
N-alkylpiperazine
Piperidinone
1,4-diazinane
Benzenoid
Piperazine
Piperidine
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Lactam
Carboxamide group
Hydroxamic acid
Azacycle
Ether
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organic oxide
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

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

22369718

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23757092

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,13'-dihydroxy-4',4',7,7-tetramethyl-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,8'-dione (NP0220523)

MOL for NP0220523 (1,13'-dihydroxy-4',4',7,7-tetramethyl-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,8'-dione)

3D MOL for NP0220523 (1,13'-dihydroxy-4',4',7,7-tetramethyl-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,8'-dione)

3D SDF for NP0220523 (1,13'-dihydroxy-4',4',7,7-tetramethyl-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,8'-dione)

3D-SDF for NP0220523 (1,13'-dihydroxy-4',4',7,7-tetramethyl-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,8'-dione)

PDB for NP0220523 (1,13'-dihydroxy-4',4',7,7-tetramethyl-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,8'-dione)

3D PDB for NP0220523 (1,13'-dihydroxy-4',4',7,7-tetramethyl-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,8'-dione)

SMILES for NP0220523 (1,13'-dihydroxy-4',4',7,7-tetramethyl-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,8'-dione)

INCHI for NP0220523 (1,13'-dihydroxy-4',4',7,7-tetramethyl-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,8'-dione)

Structure for NP0220523 (1,13'-dihydroxy-4',4',7,7-tetramethyl-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,8'-dione)

3D Structure for NP0220523 (1,13'-dihydroxy-4',4',7,7-tetramethyl-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,8'-dione)