NP-MRD: Showing NP-Card for Cipacinerasin J (NP0331267)

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Record Information

Version

1.0

Created at

2022-12-22 05:14:05 UTC

Updated at

2024-04-19 09:35:01 UTC

NP-MRD ID

NP0331267

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cipacinerasin J

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082211232D          

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    1.3216    0.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    0.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    1.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    0.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564    0.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7656    0.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    0.5258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2283    1.0637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0751    1.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    1.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    2.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069    0.7910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6324    1.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1047    2.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9318    0.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345   -0.5576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6877   -1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663   -1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0918   -1.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6195   -2.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981   -2.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559   -0.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9222   -1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  2  1  6  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 44  1  0  0  0  0
 24 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0331267

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2O[C@]34CC(=O)O[C@@H](C5=COC=C5)[C@]3(C)C[C@@H](OC(C)=O)[C@@H](C4=C)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O12/c1-16-25-21(41-17(2)34)13-31(7)27(20-10-11-40-15-20)44-24(38)14-33(16,31)45-29-26(42-18(3)35)28(43-19(4)36)30(5,6)22(32(25,29)8)12-23(37)39-9/h10-11,15,21-22,25-29H,1,12-14H2,2-9H3/t21-,22+,25?,26+,27+,28-,29+,31+,32+,33+/m1/s1

> <INCHI_KEY>
XOHDFBDEDHOXGP-IBFZZEOPSA-N

> <FORMULA>
C33H42O12

> <MOLECULAR_WEIGHT>
630.687

> <EXACT_MASS>
630.267626792

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.51927675888402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1S,3R,4R,5S,7S,8S,9R,10R,12S,13R)-4,5,10-tris(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]acetate

> <JCHEM_LOGP>
2.3504428426666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.87016096446561

> <JCHEM_POLAR_SURFACE_AREA>
153.87

> <JCHEM_REFRACTIVITY>
152.4729

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1S,3R,4R,5S,7S,8S,9R,10R,12S,13R)-4,5,10-tris(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       7.788   0.513   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.694  -0.571   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.682  -1.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.596  -2.798   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.056  -4.268   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.559  -4.604   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.602  -3.471   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.019  -6.074   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.056  -2.461   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.660  -0.913   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.674  -2.097   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.121  -0.808   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.252  -2.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.770  -3.529   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.551  -4.470   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.279  -3.601   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.713  -2.123   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.467   0.582   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.333   1.866   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.666   3.253   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.890   1.739   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.705   0.369   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.029   1.410   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.592   0.981   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.759   1.986   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.474   3.499   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.020   4.008   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.853   3.004   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.734   5.521   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.213   1.477   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.380   2.481   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.095   3.994   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.641   4.503   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.262   4.998   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.499  -0.037   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.939   0.508   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.285  -1.361   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.331  -1.041   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.617  -2.554   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.070  -3.063   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.238  -2.059   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.356  -4.576   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.810  -5.085   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.878  -0.532   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.188  -2.040   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4   44                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   12   22                                             
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18   12   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21    2   10   23                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   44                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   38   24    3   45                                             
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₂O₁₂

Average Mass

630.6870 Da

Monoisotopic Mass

630.26763 Da

IUPAC Name

methyl 2-[(1S,3R,4R,5S,7S,8S,9R,10R,12S,13R)-4,5,10-tris(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]acetate

Traditional Name

methyl [(1S,3R,4R,5S,7S,8S,9R,10R,12S,13R)-4,5,10-tris(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2O[C@]34CC(=O)O[C@@H](C5=COC=C5)[C@]3(C)C[C@@H](OC(C)=O)[C@@H](C4=C)[C@]12C

InChI Identifier

InChI=1S/C33H42O12/c1-16-25-21(41-17(2)34)13-31(7)27(20-10-11-40-15-20)44-24(38)14-33(16,31)45-29-26(42-18(3)35)28(43-19(4)36)30(5,6)22(32(25,29)8)12-23(37)39-9/h10-11,15,21-22,25-29H,1,12-14H2,2-9H3/t21-,22+,25?,26+,27+,28-,29+,31+,32+,33+/m1/s1

InChI Key

XOHDFBDEDHOXGP-IBFZZEOPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wdpan@163.com	Not Available	Not Available	2022-12-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wdpan@163.com	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wdpan@163.com	Not Available	Not Available	2022-12-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wdpan@163.com	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	wdpan@163.com	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental)	wdpan@163.com	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.92 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.13 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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

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	2.35	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	153.87 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	152.47 m³·mol⁻¹	ChemAxon
Polarizability	63.52 Å³	ChemAxon
Number of Rings	5	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 Cipacinerasin J (NP0331267)

MOL for NP0331267 (Cipacinerasin J)

3D MOL for NP0331267 (Cipacinerasin J)

3D SDF for NP0331267 (Cipacinerasin J)

3D-SDF for NP0331267 (Cipacinerasin J)

PDB for NP0331267 (Cipacinerasin J)

3D PDB for NP0331267 (Cipacinerasin J)

SMILES for NP0331267 (Cipacinerasin J)

INCHI for NP0331267 (Cipacinerasin J)

Structure for NP0331267 (Cipacinerasin J)

3D Structure for NP0331267 (Cipacinerasin J)