NP-MRD: Showing NP-Card for (1's,2r,3'r,12'e,17'r,18'e,20'z,24'r,25's)-17'-[(1s)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione (NP0223120)

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Record Information

Version

2.0

Created at

2022-09-06 01:07:32 UTC

Updated at

2022-09-06 01:07:32 UTC

NP-MRD ID

NP0223120

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1's,2r,3'r,12'e,17'r,18'e,20'z,24'r,25's)-17'-[(1s)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062203072D          

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  Mrv1652309062203072D          

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 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  4 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 30 33  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 37  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0223120

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O)[C@@H]1OCC\C(C)=C/C(=O)OCC23CCC(C)=C[C@H]2O[C@H]2C[C@@H](OC(=O)\C=C/C=C\1)[C@@]3(C)[C@@]21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5-,8-6-,19-14-/t20-,21+,22+,23+,24-,27+,28?,29+/m0/s1

> <INCHI_KEY>
KEEQQEKLEZRLDS-YWAUJLSOSA-N

> <FORMULA>
C29H38O8

> <MOLECULAR_WEIGHT>
514.615

> <EXACT_MASS>
514.256668184

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
58.55371827929493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,3'R,12'E,17'R,18'E,20'Z,24'R,25'S)-17'-[(1S)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosane]-4',12',18',20'-tetraene-11',22'-dione

> <JCHEM_LOGP>
3.2654564479999983

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.59855647574096

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.4514317955785

> <JCHEM_PKA_STRONGEST_BASIC>
-3.038607496097322

> <JCHEM_POLAR_SURFACE_AREA>
103.82000000000001

> <JCHEM_REFRACTIVITY>
138.4212

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,3'R,12'E,17'R,18'E,20'Z,24'R,25'S)-17'-[(1S)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosane]-4',12',18',20'-tetraene-11',22'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      13.417   2.730   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.072   1.979   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.053   0.426   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.702  -0.388   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.740  -2.026   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.393  -2.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.816  -3.355   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.906  -1.985   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.360  -2.230   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.492  -3.521   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.146  -4.915   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.950  -3.363   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.766  -2.367   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.826  -1.142   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.301   0.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.257   1.866   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.268   2.082   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.217   0.870   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.843   3.511   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.732   3.351   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.684   4.595   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.003   5.447   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.528   5.828   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.412   7.364   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.094   5.679   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.267   4.628   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.660   5.284   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.330   3.029   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.008   1.556   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.220   0.380   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.452   1.963   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.756   2.766   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.934  -0.688   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.833   0.388   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.746  -1.793   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.846  -0.715   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.230  -2.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29    4   31   33                                             
CONECT   31   30   32                                                       
CONECT   32   31    2                                                       
CONECT   33   30    8   34   35                                             
CONECT   34   33                                                            
CONECT   35   33    6   36   37                                             
CONECT   36   35   37                                                       
CONECT   37   36   35                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₈O₈

Average Mass

514.6150 Da

Monoisotopic Mass

514.25667 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](O)[C@@H]1OCC\C(C)=C/C(=O)OCC23CCC(C)=C[C@H]2O[C@H]2C[C@@H](OC(=O)\C=C/C=C\1)[C@@]3(C)[C@@]21CO1

InChI Identifier

InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5-,8-6-,19-14-/t20-,21+,22+,23+,24-,27+,28?,29+/m0/s1

InChI Key

KEEQQEKLEZRLDS-YWAUJLSOSA-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

Species Name	Source	Reference
Albifimbria verrucaria	LOTUS Database	35616633

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 (1's,2r,3'r,12'e,17'r,18'e,20'z,24'r,25's)-17'-[(1s)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione (NP0223120)

MOL for NP0223120 ((1's,2r,3'r,12'e,17'r,18'e,20'z,24'r,25's)-17'-[(1s)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione)

3D MOL for NP0223120 ((1's,2r,3'r,12'e,17'r,18'e,20'z,24'r,25's)-17'-[(1s)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione)

3D SDF for NP0223120 ((1's,2r,3'r,12'e,17'r,18'e,20'z,24'r,25's)-17'-[(1s)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione)

3D-SDF for NP0223120 ((1's,2r,3'r,12'e,17'r,18'e,20'z,24'r,25's)-17'-[(1s)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione)

PDB for NP0223120 ((1's,2r,3'r,12'e,17'r,18'e,20'z,24'r,25's)-17'-[(1s)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione)

3D PDB for NP0223120 ((1's,2r,3'r,12'e,17'r,18'e,20'z,24'r,25's)-17'-[(1s)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione)

SMILES for NP0223120 ((1's,2r,3'r,12'e,17'r,18'e,20'z,24'r,25's)-17'-[(1s)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione)

INCHI for NP0223120 ((1's,2r,3'r,12'e,17'r,18'e,20'z,24'r,25's)-17'-[(1s)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione)

Structure for NP0223120 ((1's,2r,3'r,12'e,17'r,18'e,20'z,24'r,25's)-17'-[(1s)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione)

3D Structure for NP0223120 ((1's,2r,3'r,12'e,17'r,18'e,20'z,24'r,25's)-17'-[(1s)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione)