NP-MRD: Showing NP-Card for alpha-Diceroptene (NP0054443)

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Record Information

Version

2.0

Created at

2022-04-28 00:47:57 UTC

Updated at

2022-04-28 00:47:57 UTC

NP-MRD ID

NP0054443

Secondary Accession Numbers

None

Natural Product Identification

Common Name

alpha-Diceroptene

Description

alpha-Diceroptene is found in Pityrogramma triangularis.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202472D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282202472D          

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    1.3157   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -2.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -2.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052    1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -1.3583    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
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
  2 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
  1 31  1  6  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 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
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 34 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054443

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C(C(=O)[C@H]2[C@@H]([C@@H]([C@@H]2C2=CC=CC=C2)C(=O)C2=C(O)C=C(OC)C(C)(C)C2=O)C2=CC=CC=C2)C(=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O8/c1-35(2)23(43-5)17-21(37)27(33(35)41)31(39)29-25(19-13-9-7-10-14-19)30(26(29)20-15-11-8-12-16-20)32(40)28-22(38)18-24(44-6)36(3,4)34(28)42/h7-18,25-26,29-30,37-38H,1-6H3/t25-,26+,29-,30-

> <INCHI_KEY>
GYWZFQXCWYAZDN-KVFQVCQDSA-N

> <FORMULA>
C36H36O8

> <MOLECULAR_WEIGHT>
596.676

> <EXACT_MASS>
596.241018119

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
62.19553281897246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-5-methoxy-6,6-dimethyl-2-[(1R,2R,3r,4S)-3-(2-hydroxy-4-methoxy-5,5-dimethyl-6-oxocyclohexa-1,3-diene-1-carbonyl)-2,4-diphenylcyclobutanecarbonyl]cyclohexa-2,4-dien-1-one

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
5.334299013999999

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.599418635532904

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9360322753480816

> <JCHEM_PKA_STRONGEST_BASIC>
-4.489206023082556

> <JCHEM_POLAR_SURFACE_AREA>
127.20000000000002

> <JCHEM_REFRACTIVITY>
170.27160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-5-methoxy-6,6-dimethyl-2-[(1R,2R,3r,4S)-3-(2-hydroxy-4-methoxy-5,5-dimethyl-6-oxocyclohexa-1,3-diene-1-carbonyl)-2,4-diphenylcyclobutanecarbonyl]cyclohexa-2,4-dien-1-one

> <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      -0.943  -2.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.146  -3.624   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.943  -4.713   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.032  -3.624   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.572  -3.624   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.342  -4.958   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.882  -4.958   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.652  -3.624   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.882  -2.291   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.342  -2.291   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.943  -6.253   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.277  -7.023   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.391  -7.023   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.391  -8.563   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.724  -9.333   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.058  -8.563   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.058  -7.023   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.724  -6.253   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.724  -4.713   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.597  -6.970   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.874  -5.717   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.392  -9.333   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.392 -10.873   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.943  -9.333   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.686  -3.624   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.456  -2.291   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.996  -2.291   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.766  -3.624   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.996  -4.958   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.456  -4.958   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.943  -0.996   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.391  -0.226   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.277  -0.226   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.610  -0.996   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.944  -0.226   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.944   1.314   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.610   2.084   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.277   1.314   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.943   2.084   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.887   3.444   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.333   3.444   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.278   2.084   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.611   1.314   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.610  -2.536   0.000  0.00  0.00           O+0
CONECT    1    2    4   31                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    1    5                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    3   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   20   21                                             
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21   17                                                            
CONECT   22   16   23                                                       
CONECT   23   22                                                            
CONECT   24   14                                                            
CONECT   25    2   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31    1   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35   44                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38   40   41                                             
CONECT   38   37   33   39                                                  
CONECT   39   38                                                            
CONECT   40   37                                                            
CONECT   41   37                                                            
CONECT   42   36   43                                                       
CONECT   43   42                                                            
CONECT   44   34                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₆O₈

Average Mass

596.6760 Da

Monoisotopic Mass

596.24102 Da

IUPAC Name

3-hydroxy-5-methoxy-6,6-dimethyl-2-[(1R,2R,3r,4S)-3-(2-hydroxy-4-methoxy-5,5-dimethyl-6-oxocyclohexa-1,3-diene-1-carbonyl)-2,4-diphenylcyclobutanecarbonyl]cyclohexa-2,4-dien-1-one

Traditional Name

3-hydroxy-5-methoxy-6,6-dimethyl-2-[(1R,2R,3r,4S)-3-(2-hydroxy-4-methoxy-5,5-dimethyl-6-oxocyclohexa-1,3-diene-1-carbonyl)-2,4-diphenylcyclobutanecarbonyl]cyclohexa-2,4-dien-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(C(=O)[C@H]2[C@@H]([C@@H]([C@@H]2C2=CC=CC=C2)C(=O)C2=C(O)C=C(OC)C(C)(C)C2=O)C2=CC=CC=C2)C(=O)C1(C)C

InChI Identifier

InChI=1S/C36H36O8/c1-35(2)23(43-5)17-21(37)27(33(35)41)31(39)29-25(19-13-9-7-10-14-19)30(26(29)20-15-11-8-12-16-20)32(40)28-22(38)18-24(44-6)36(3,4)34(28)42/h7-18,25-26,29-30,37-38H,1-6H3/t25-,26+,29-,30-

InChI Key

GYWZFQXCWYAZDN-KVFQVCQDSA-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
Pityrogramma triangularis	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	4.3	ALOGPS
logP	5.33	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	170.27 m³·mol⁻¹	ChemAxon
Polarizability	62.2 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for alpha-Diceroptene (NP0054443)

MOL for NP0054443 (alpha-Diceroptene)

3D MOL for NP0054443 (alpha-Diceroptene)

3D SDF for NP0054443 (alpha-Diceroptene)

3D-SDF for NP0054443 (alpha-Diceroptene)

PDB for NP0054443 (alpha-Diceroptene)

3D PDB for NP0054443 (alpha-Diceroptene)

SMILES for NP0054443 (alpha-Diceroptene)

INCHI for NP0054443 (alpha-Diceroptene)

Structure for NP0054443 (alpha-Diceroptene)

3D Structure for NP0054443 (alpha-Diceroptene)