NP-MRD: Showing NP-Card for 11beta,12beta-Diacetoxyharrisonin (NP0075972)

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Record Information

Version

2.0

Created at

2022-04-28 21:10:06 UTC

Updated at

2022-04-28 21:10:06 UTC

NP-MRD ID

NP0075972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11beta,12beta-Diacetoxyharrisonin

Description

11beta,12beta-Diacetoxyharrisonin is found in Harrisonia abyssinica and Harrisonia perforata .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223102D          

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    2.4429   -0.9205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304282223102D          

 45 50  0  0  1  0            999 V2000
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    3.6051   -0.2638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2626   -1.0144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1064   -1.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -2.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542   -3.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -2.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073   -3.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200   -3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234    0.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178    0.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    1.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0232    1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488    1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083   -0.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    1.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812    0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -2.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607   -4.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  1  0  0  0
  4 16  1  1  0  0  0
 11 17  1  6  0  0  0
 17 18  2  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
 17 21  1  0  0  0  0
  5 22  1  6  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  1  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 24 39  1  1  0  0  0
 23 40  1  1  0  0  0
  3 41  1  1  0  0  0
  1 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0075972

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C=C[C@@]1(C)[C@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]2(C)[C@]2(O)OC(C)(C)C(=O)[C@]12O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H36O14/c1-14(32)41-18-19-26(5,11-9-17(34)39-8)29(37)24(36)25(3,4)45-31(29,38)28(19,7)30-22(44-30)23(35)43-20(16-10-12-40-13-16)27(30,6)21(18)42-15(2)33/h9-13,18-22,37-38H,1-8H3/t18-,19-,20+,21-,22-,26+,27-,28-,29+,30-,31+/m1/s1

> <INCHI_KEY>
HVLGSQRFTUKQIK-GZFDVTPHSA-N

> <FORMULA>
C31H36O14

> <MOLECULAR_WEIGHT>
632.615

> <EXACT_MASS>
632.210505839

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
61.2014863208952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2Z)-3-[(1R,2R,4S,7R,8R,9S,10R,11R,12S,13R,17S)-9,10-bis(acetyloxy)-7-(furan-3-yl)-13,17-dihydroxy-1,8,12,15,15-pentamethyl-5,14-dioxo-3,6,16-trioxapentacyclo[9.6.0.0^{2,4}.0^{2,8}.0^{13,17}]heptadecan-12-yl]prop-2-enoate

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.6577511359999995

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.740884053758421

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.239989614089108

> <JCHEM_PKA_STRONGEST_BASIC>
-2.861465034271629

> <JCHEM_POLAR_SURFACE_AREA>
197.62999999999997

> <JCHEM_REFRACTIVITY>
146.0643

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2Z)-3-[(1R,2R,4S,7R,8R,9S,10R,11R,12S,13R,17S)-9,10-bis(acetyloxy)-7-(furan-3-yl)-13,17-dihydroxy-1,8,12,15,15-pentamethyl-5,14-dioxo-3,6,16-trioxapentacyclo[9.6.0.0^{2,4}.0^{2,8}.0^{13,17}]heptadecan-12-yl]prop-2-enoate

> <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       3.406  -2.738   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.560  -1.718   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.254  -0.209   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.794   0.281   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.640  -0.739   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.946  -2.249   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.421  -4.057   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.172  -5.809   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.717  -5.536   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.411  -7.548   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.180  -0.250   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.126   1.259   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.028   2.279   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.603   3.826   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.488   1.790   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.558   1.106   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.974  -1.270   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.828  -2.803   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.240  -3.416   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.260  -2.262   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.478  -0.935   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.059  -2.182   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.692   0.354   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.730  -0.493   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.090  -1.893   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.665  -2.103   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.878  -3.529   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.672  -5.070   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.501  -6.488   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.713  -4.880   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.094  -7.004   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.237  -5.973   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.070   0.265   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.740   0.526   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.764   1.774   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.234   1.950   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.377   2.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.304   3.411   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.229  -1.209   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.495   1.935   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.378   0.996   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.544  -4.601   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.111  -6.509   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.100  -8.117   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.661  -7.225   0.000  0.00  0.00           C+0
CONECT    1    2    6   42                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4   23   41                                             
CONECT    4    3    5   15   16                                             
CONECT    5    4    6   11   22                                             
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    4   16                                                  
CONECT   16   15    4                                                       
CONECT   17   11   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17                                                       
CONECT   22    5                                                            
CONECT   23    3   24   36   40                                             
CONECT   24   23   25   33   39                                             
CONECT   25   24    2   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   24   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   38                                             
CONECT   36   35   23                                                       
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   24                                                            
CONECT   40   23                                                            
CONECT   41    3                                                            
CONECT   42    1   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₆O₁₄

Average Mass

632.6150 Da

Monoisotopic Mass

632.21051 Da

IUPAC Name

methyl (2Z)-3-[(1R,2R,4S,7R,8R,9S,10R,11R,12S,13R,17S)-9,10-bis(acetyloxy)-7-(furan-3-yl)-13,17-dihydroxy-1,8,12,15,15-pentamethyl-5,14-dioxo-3,6,16-trioxapentacyclo[9.6.0.0^{2,4}.0^{2,8}.0^{13,17}]heptadecan-12-yl]prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C=C[C@@]1(C)[C@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]2(C)[C@]2(O)OC(C)(C)C(=O)[C@]12O)C1=COC=C1

InChI Identifier

InChI=1S/C31H36O14/c1-14(32)41-18-19-26(5,11-9-17(34)39-8)29(37)24(36)25(3,4)45-31(29,38)28(19,7)30-22(44-30)23(35)43-20(16-10-12-40-13-16)27(30,6)21(18)42-15(2)33/h9-13,18-22,37-38H,1-8H3/t18-,19-,20+,21-,22-,26+,27-,28-,29+,30-,31+/m1/s1

InChI Key

HVLGSQRFTUKQIK-GZFDVTPHSA-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
Harrisonia abyssinica	Plant	KNApSAcK
Harrisonia perforata	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	1.86	ALOGPS
logP	1.66	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	10.24	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	197.63 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.06 m³·mol⁻¹	ChemAxon
Polarizability	61.2 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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 11beta,12beta-Diacetoxyharrisonin (NP0075972)

MOL for NP0075972 (11beta,12beta-Diacetoxyharrisonin)

3D MOL for NP0075972 (11beta,12beta-Diacetoxyharrisonin)

3D SDF for NP0075972 (11beta,12beta-Diacetoxyharrisonin)

3D-SDF for NP0075972 (11beta,12beta-Diacetoxyharrisonin)

PDB for NP0075972 (11beta,12beta-Diacetoxyharrisonin)

3D PDB for NP0075972 (11beta,12beta-Diacetoxyharrisonin)

SMILES for NP0075972 (11beta,12beta-Diacetoxyharrisonin)

INCHI for NP0075972 (11beta,12beta-Diacetoxyharrisonin)

Structure for NP0075972 (11beta,12beta-Diacetoxyharrisonin)

3D Structure for NP0075972 (11beta,12beta-Diacetoxyharrisonin)