NP-MRD: Showing NP-Card for (1s,9r,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1s,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one (NP0317063)

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Record Information

Version

2.0

Created at

2022-09-11 16:41:14 UTC

Updated at

2022-09-11 16:41:14 UTC

NP-MRD ID

NP0317063

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,9r,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1s,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112218412D          

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M  END

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  Mrv1652309112218412D          

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   -0.1030   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148   -3.2814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1548   -4.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145   -3.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564   -3.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957   -4.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669   -3.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -4.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -3.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882   -2.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 17  1  1  0  0  0
 12 18  1  0  0  0  0
  7 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
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 27  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 37 44  1  0  0  0  0
  4 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317063

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@]2(O)COC3=CC(=O)C(=C[C@]13C1=CC(O)=C(O)C=C1C2)[C@@H]1[C@]2(O)COC3=CC(=O)C=C[C@@]13C1=CC(O)=C(O)C=C1C2

> <INCHI_IDENTIFIER>
InChI=1S/C33H28O11/c1-42-29-31(41)11-16-5-23(37)25(39)8-20(16)33(29)12-18(21(35)9-27(33)44-14-31)28-30(40)10-15-4-22(36)24(38)7-19(15)32(28)3-2-17(34)6-26(32)43-13-30/h2-9,12,28-29,36-41H,10-11,13-14H2,1H3/t28?,29-,30+,31+,32-,33+/m0/s1

> <INCHI_KEY>
NDKORKDCFMXLKU-PNEDGUHGSA-N

> <FORMULA>
C33H28O11

> <MOLECULAR_WEIGHT>
600.576

> <EXACT_MASS>
600.163161722

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
35.82590623912718

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9R,17R)-4,5,9-trihydroxy-17-methoxy-15-[(1S,9S,17R)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0^{1,12}.0^{2,7}]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0^{1,12}.0^{2,7}]heptadeca-2,4,6,12,15-pentaen-14-one

> <JCHEM_LOGP>
0.930491789666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.64507142385638

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.043448013855961

> <JCHEM_PKA_STRONGEST_BASIC>
-3.452409931763981

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
158.9594

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9R,17R)-4,5,9-trihydroxy-17-methoxy-15-[(1S,9S,17R)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0^{1,12}.0^{2,7}]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0^{1,12}.0^{2,7}]heptadeca-2,4,6,12,15-pentaen-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.429  -6.087   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.892  -4.745   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.421  -5.637   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.729  -4.128   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.189  -3.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.497  -2.131   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.957  -1.642   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.376  -3.029   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.769  -4.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.884  -3.596   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.652  -2.613   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.981  -1.049   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.649  -0.274   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.677   1.262   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.541   2.464   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.021   2.030   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.362   1.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.487  -0.362   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.135  -0.014   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.444   1.495   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.906   1.981   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.583   3.437   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.057   0.958   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.605   1.385   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.747  -0.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.286  -1.036   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.920  -2.619   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.344  -1.110   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.467  -0.002   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.883  -1.598   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.576  -3.107   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.115  -3.596   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.192  -5.105   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.961  -6.125   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.289  -7.680   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.080  -7.266   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.652  -6.911   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.845  -7.884   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.285  -7.337   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.339  -8.569   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.531  -5.817   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.129  -6.223   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.338  -4.844   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.898  -5.391   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5   31   44                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   28                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9   10   27                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   12    7   19                                             
CONECT   19   18   20   26                                                  
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   19   27                                                  
CONECT   27   26    8                                                       
CONECT   28    6   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30    4   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    3   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   37    4                                                  
MASTER        0    0    0    0    0    0    0    0   44    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₂₈O₁₁

Average Mass

600.5760 Da

Monoisotopic Mass

600.16316 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@]2(O)COC3=CC(=O)C(=C[C@]13C1=CC(O)=C(O)C=C1C2)[C@@H]1[C@]2(O)COC3=CC(=O)C=C[C@@]13C1=CC(O)=C(O)C=C1C2

InChI Identifier

InChI=1S/C33H28O11/c1-42-29-31(41)11-16-5-23(37)25(39)8-20(16)33(29)12-18(21(35)9-27(33)44-14-31)28-30(40)10-15-4-22(36)24(38)7-19(15)32(28)3-2-17(34)6-26(32)43-13-30/h2-9,12,28-29,36-41H,10-11,13-14H2,1H3/t28?,29-,30+,31+,32-,33+/m0/s1

InChI Key

NDKORKDCFMXLKU-PNEDGUHGSA-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

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,9r,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1s,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one (NP0317063)

MOL for NP0317063 ((1s,9r,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1s,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one)

3D MOL for NP0317063 ((1s,9r,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1s,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one)

3D SDF for NP0317063 ((1s,9r,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1s,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one)

3D-SDF for NP0317063 ((1s,9r,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1s,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one)

PDB for NP0317063 ((1s,9r,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1s,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one)

3D PDB for NP0317063 ((1s,9r,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1s,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one)

SMILES for NP0317063 ((1s,9r,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1s,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one)

INCHI for NP0317063 ((1s,9r,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1s,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one)

Structure for NP0317063 ((1s,9r,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1s,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one)

3D Structure for NP0317063 ((1s,9r,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1s,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one)