NP-MRD: Showing NP-Card for pycnidione (NP0230661)

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Record Information

Version

2.0

Created at

2022-09-06 11:11:11 UTC

Updated at

2022-09-06 11:11:11 UTC

NP-MRD ID

NP0230661

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pycnidione

Description

(1R,3S,4R,14R,17E,20R)-3,8,24-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.0⁴,¹⁴.0⁶,¹².0²²,²⁸]Nonacosa-6(12),7,10,17,22(28),23,26-heptaene-9,25-dione belongs to the class of organic compounds known as tropolones. Tropolones are compounds containing tropone ring with a hydroxyl group at ring position 2. Based on a literature review very few articles have been published on (1R,3S,4R,14R,17E,20R)-3,8,24-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.0⁴,¹⁴.0⁶,¹².0²²,²⁸]Nonacosa-6(12),7,10,17,22(28),23,26-heptaene-9,25-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062213112D          

 40 44  0  0  1  0            999 V2000
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  9 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062213112D          

 40 44  0  0  1  0            999 V2000
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   11.9495   -1.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9976   -0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5087   -0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6888   -0.8826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1859   -1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2673   -2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753   -2.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5177   -3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117   -2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9633   -2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712   -2.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401   -1.2740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2512   -1.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 19 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
  9 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0230661

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(=O)C(O)=CC2=C1C[C@@H]1C[C@H](O)[C@]3(C)OC4=C(C[C@H]3CC(C)(C)\C=C\C[C@@]1(C)O2)C(C)=CC(=O)C(O)=C4

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O7/c1-18-10-24(34)26(36)15-28-22(18)12-20-14-30(38)33(6)21(17-31(3,4)8-7-9-32(20,5)39-28)13-23-19(2)11-25(35)27(37)16-29(23)40-33/h7-8,10-11,15-16,20-21,30,38H,9,12-14,17H2,1-6H3,(H,34,36)(H,35,37)/b8-7+/t20-,21+,30+,32-,33-/m1/s1

> <INCHI_KEY>
BWTQHPFSWXJOGP-BGTYSOBZSA-N

> <FORMULA>
C33H40O7

> <MOLECULAR_WEIGHT>
548.676

> <EXACT_MASS>
548.277403628

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.35292606906374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4R,14R,17E,20R)-3,8,24-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.0^{4,14}.0^{6,12}.0^{22,28}]nonacosa-6(12),7,10,17,22(28),23,26-heptaene-9,25-dione

> <JCHEM_LOGP>
4.354790414333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.381528694091836

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.75324263916008

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2530628582469054

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
160.99540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4R,14R,17E,20R)-3,8,24-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.0^{4,14}.0^{6,12}.0^{22,28}]nonacosa-6(12),7,10,17,22(28),23,26-heptaene-9,25-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      12.110   2.936   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.944   1.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.532   2.543   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.171   1.822   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.931   2.734   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.888   0.308   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.401  -0.093   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.894  -0.858   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.433  -0.798   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.345   0.443   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.876   0.273   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.494  -1.138   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.025  -1.308   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.937  -0.067   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.319   1.343   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.468  -0.237   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.850   1.173   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.380   1.003   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.911   0.834   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.628   2.196   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.141   2.485   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      22.537   3.973   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      23.310   1.482   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      24.720   2.100   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      23.255  -0.057   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.017  -0.973   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.306  -2.486   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.529  -0.577   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.616  -1.818   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.086  -1.648   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.147  -3.047   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.299  -4.580   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.807  -4.268   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.766  -6.047   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.889  -5.198   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.865  -4.047   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.200  -3.789   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.581  -2.378   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.669  -3.619   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.051  -2.208   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   40                                                  
CONECT   10    9    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   38                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   30                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   19   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   16   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   12   39   40                                             
CONECT   39   38                                                            
CONECT   40   38    9                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₇

Average Mass

548.6760 Da

Monoisotopic Mass

548.27740 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)C(O)=CC2=C1C[C@@H]1C[C@H](O)[C@]3(C)OC4=C(C[C@H]3CC(C)(C)\C=C\C[C@@]1(C)O2)C(C)=CC(=O)C(O)=C4

InChI Identifier

InChI=1S/C33H40O7/c1-18-10-24(34)26(36)15-28-22(18)12-20-14-30(38)33(6)21(17-31(3,4)8-7-9-32(20,5)39-28)13-23-19(2)11-25(35)27(37)16-29(23)40-33/h7-8,10-11,15-16,20-21,30,38H,9,12-14,17H2,1-6H3,(H,34,36)(H,35,37)/b8-7+/t20-,21+,30+,32-,33-/m1/s1

InChI Key

BWTQHPFSWXJOGP-BGTYSOBZSA-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 tropolones. Tropolones are compounds containing tropone ring with a hydroxyl group at ring position 2.

Kingdom

Organic compounds

Super Class

Hydrocarbon derivatives

Class

Tropones

Sub Class

Tropolones

Direct Parent

Tropolones

Alternative Parents

Substituents

Tropolone
Alkyl aryl ether
Cyclic ketone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Alcohol
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

8545725

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10370280

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for pycnidione (NP0230661)

MOL for NP0230661 (pycnidione)

3D MOL for NP0230661 (pycnidione)

3D SDF for NP0230661 (pycnidione)

3D-SDF for NP0230661 (pycnidione)

PDB for NP0230661 (pycnidione)

3D PDB for NP0230661 (pycnidione)

SMILES for NP0230661 (pycnidione)

INCHI for NP0230661 (pycnidione)

Structure for NP0230661 (pycnidione)

3D Structure for NP0230661 (pycnidione)