NP-MRD: Showing NP-Card for Morellin dimethyl acetal (NP0084224)

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Record Information

Version

2.0

Created at

2022-04-29 05:01:35 UTC

Updated at

2022-04-29 05:01:35 UTC

NP-MRD ID

NP0084224

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Morellin dimethyl acetal

Description

Morellin dimethyl acetal belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Morellin dimethyl acetal is found in Garcinia hanburyi . Morellin dimethyl acetal was first documented in 1996 (PMID: 8835458). Based on a literature review very few articles have been published on Morellin dimethyl acetal.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207012D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304292207012D          

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    3.7399    2.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533    3.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771    3.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407    0.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842   -0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7764    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1557   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463   -1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214   -1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -2.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   -2.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094   -1.6170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6029   -1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872   -0.0761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4085    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651    1.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    1.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521    0.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595   -1.1002    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
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 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
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  2  0  0  0  0
 13 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 37 36  1  6  0  0  0
 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0084224

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(OC)C(\C)=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)C5=C(O[C@@]134)C(CC=C(C)C)=C1OC(C)(C)C=CC1=C5O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H42O8/c1-18(2)10-11-22-28-21(13-14-32(4,5)41-28)26(36)25-27(37)23-16-20-17-24-33(6,7)43-34(30(20)38,35(23,24)42-29(22)25)15-12-19(3)31(39-8)40-9/h10,12-14,16,20,24,31,36H,11,15,17H2,1-9H3/b19-12-/t20-,24+,34+,35-/m1/s1

> <INCHI_KEY>
AJLGRJVSWSANNB-BBLQHHSKSA-N

> <FORMULA>
C35H42O8

> <MOLECULAR_WEIGHT>
590.713

> <EXACT_MASS>
590.287968312

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
64.36134626591198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,17S,19R)-19-[(2Z)-4,4-dimethoxy-3-methylbut-2-en-1-yl]-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4(13),5,9,11,15-pentaene-14,18-dione

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
6.495654453666665

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.743532920901226

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.582144941084763

> <JCHEM_PKA_STRONGEST_BASIC>
-3.773081239582535

> <JCHEM_POLAR_SURFACE_AREA>
100.52000000000001

> <JCHEM_REFRACTIVITY>
166.02580000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,17S,19R)-19-[(2Z)-4,4-dimethoxy-3-methylbut-2-en-1-yl]-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4(13),5,9,11,15-pentaene-14,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       4.361   2.736   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.893   2.173   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.766   3.779   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.376   4.441   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.254   5.976   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.035   4.652   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.913   6.187   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.378   0.600   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.668   0.522   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.202  -0.632   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.694  -1.185   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.125  -0.365   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.032  -2.778   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.415  -3.451   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.660  -2.547   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.544  -1.011   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.816  -0.143   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.593   1.397   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.261   3.013   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.981   4.648   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.886   5.852   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.237   6.272   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.204  -0.811   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.476   0.058   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.864  -0.610   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.783   0.789   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.491  -0.949   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.980  -2.145   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.708  -3.014   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.320  -2.346   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.048  -3.214   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.342  -4.839   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.574  -5.104   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.876  -3.793   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.391  -3.018   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.125  -2.119   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.470  -0.142   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.762   1.338   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.868   2.986   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.190   2.989   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.657   0.807   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.148  -1.771   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.724  -2.054   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   41   42                                             
CONECT   11   10   12   13   37                                             
CONECT   12   11   16                                                       
CONECT   13   11   14   34                                                  
CONECT   14   13   15   33                                                  
CONECT   15   14   16   31                                                  
CONECT   16   15   12   17                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   23   29   31                                                  
CONECT   31   30   15   32                                                  
CONECT   32   31                                                            
CONECT   33   14                                                            
CONECT   34   13   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   11   38                                                  
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   10                                                       
CONECT   42   10   35   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₂O₈

Average Mass

590.7130 Da

Monoisotopic Mass

590.28797 Da

IUPAC Name

(1S,2S,17S,19R)-19-[(2Z)-4,4-dimethoxy-3-methylbut-2-en-1-yl]-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4(13),5,9,11,15-pentaene-14,18-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(OC)C(\C)=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)C5=C(O[C@@]134)C(CC=C(C)C)=C1OC(C)(C)C=CC1=C5O)C2=O

InChI Identifier

InChI=1S/C35H42O8/c1-18(2)10-11-22-28-21(13-14-32(4,5)41-28)26(36)25-27(37)23-16-20-17-24-33(6,7)43-34(30(20)38,35(23,24)42-29(22)25)15-12-19(3)31(39-8)40-9/h10,12-14,16,20,24,31,36H,11,15,17H2,1-9H3/b19-12-/t20-,24+,34+,35-/m1/s1

InChI Key

AJLGRJVSWSANNB-BBLQHHSKSA-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
Garcinia hanburyi	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Aromatic monoterpenoid
Monoterpenoid
Aryl ketone
Alkyl aryl ether
Cyclohexenone
Oxepane
Benzenoid
Vinylogous acid
Oxolane
Ketone
Acetal
Ether
Dialkyl ether
Oxacycle
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aldehyde
Organooxygen 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	4.59	ALOGPS
logP	6.5	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	100.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	166.03 m³·mol⁻¹	ChemAxon
Polarizability	64.36 Å³	ChemAxon
Number of Rings	6	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00053510

Chemspider ID

8945045

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10769730

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Asano J, Chiba K, Tada M, Yoshii T: Cytotoxic xanthones from Garcinia hanburyi. Phytochemistry. 1996 Feb;41(3):815-20. doi: 10.1016/0031-9422(95)00682-6. [PubMed:8835458 ]

Showing NP-Card for Morellin dimethyl acetal (NP0084224)

MOL for NP0084224 (Morellin dimethyl acetal)

3D MOL for NP0084224 (Morellin dimethyl acetal)

3D SDF for NP0084224 (Morellin dimethyl acetal)

3D-SDF for NP0084224 (Morellin dimethyl acetal)

PDB for NP0084224 (Morellin dimethyl acetal)

3D PDB for NP0084224 (Morellin dimethyl acetal)

SMILES for NP0084224 (Morellin dimethyl acetal)

INCHI for NP0084224 (Morellin dimethyl acetal)

Structure for NP0084224 (Morellin dimethyl acetal)

3D Structure for NP0084224 (Morellin dimethyl acetal)