NP-MRD: Showing NP-Card for 1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁹,¹³]pentacos-16-en-8-one (NP0236971)

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Record Information

Version

2.0

Created at

2022-09-06 19:59:58 UTC

Updated at

2022-09-06 19:59:58 UTC

NP-MRD ID

NP0236971

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁹,¹³]pentacos-16-en-8-one

Description

1,7,13,14,18,25-Hexahydroxy-5,9,23-trimethyl-10-(2-oxo-2H-pyran-5-yl)-2,20,22-trioxahexacyclo[19.3.1.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁹,¹³]Pentacos-16-en-8-one belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. 1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁹,¹³]pentacos-16-en-8-one is found in Drimia delagoensis. 1,7,13,14,18,25-Hexahydroxy-5,9,23-trimethyl-10-(2-oxo-2H-pyran-5-yl)-2,20,22-trioxahexacyclo[19.3.1.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁹,¹³]Pentacos-16-en-8-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201503462D          

 42 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004201503462D          

 42 48  0  0  0  0            999 V2000
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    6.1028   -0.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9229   -0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    0.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514    1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508    0.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661    1.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824    1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836    1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    1.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    2.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    1.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    0.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    0.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3326   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1576   -1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5673   -1.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1520   -2.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5616   -3.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3270   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173   -1.8524    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  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 32 34  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236971

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2(O)OC3CC4(C)C5C(O)C(=O)C6(C)C(CCC6(O)C5(O)CC=C4C(O)C3OC(O1)C2O)C1=COC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O12/c1-13-10-29(37)24(35)25(40-13)41-21-17(42-29)11-26(2)16(19(21)32)6-8-28(36)22(26)20(33)23(34)27(3)15(7-9-30(27,28)38)14-4-5-18(31)39-12-14/h4-6,12-13,15,17,19-22,24-25,32-33,35-38H,7-11H2,1-3H3

> <INCHI_KEY>
SZCBEQNSDMHJQZ-UHFFFAOYSA-N

> <FORMULA>
C30H38O12

> <MOLECULAR_WEIGHT>
590.622

> <EXACT_MASS>
590.236326664

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.400661278600644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(2-oxo-2H-pyran-5-yl)-2,20,22-trioxahexacyclo[19.3.1.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁹,¹³]pentacos-16-en-8-one

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.4741706770000016

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.176721377190665

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.793776161218197

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4495372874360344

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
142.6845

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁹,¹³]pentacos-16-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -1.547  -0.174   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.040   0.140   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.771  -1.169   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.234  -1.651   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.282  -3.190   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.664  -1.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.392   0.277   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.855  -0.205   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.004   0.821   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.318  -0.686   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.466   0.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.781  -1.168   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.632  -2.194   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.243  -1.649   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.558  -3.157   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.392  -0.623   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.862  -2.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.923  -0.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.555   0.614   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.414   1.649   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.078   0.884   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.923   2.416   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.615   1.366   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.390   2.696   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.301   2.873   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.838   3.355   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.689   2.329   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.227   2.811   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.912   4.318   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.078   1.785   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.868   2.738   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.329   2.690   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.181   1.664   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.239   0.406   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.166   1.038   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.687  -2.127   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.227  -2.133   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.992  -3.470   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.217  -4.801   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      15.982  -6.137   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.677  -4.794   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.912  -3.458   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   34                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   30                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   27                                             
CONECT   10    9                                                            
CONECT   11    9   12   23                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   21                                             
CONECT   17   16                                                            
CONECT   18   16   19   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   11   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    9   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28    7   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32    2                                                       
CONECT   34   32    4   35                                                  
CONECT   35   34                                                            
CONECT   36   18   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₁₂

Average Mass

590.6220 Da

Monoisotopic Mass

590.23633 Da

IUPAC Name

1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(2-oxo-2H-pyran-5-yl)-2,20,22-trioxahexacyclo[19.3.1.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁹,¹³]pentacos-16-en-8-one

Traditional Name

1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁹,¹³]pentacos-16-en-8-one

CAS Registry Number

Not Available

SMILES

CC1CC2(O)OC3CC4(C)C5C(O)C(=O)C6(C)C(CCC6(O)C5(O)CC=C4C(O)C3OC(O1)C2O)C1=COC(=O)C=C1

InChI Identifier

InChI=1S/C30H38O12/c1-13-10-29(37)24(35)25(40-13)41-21-17(42-29)11-26(2)16(19(21)32)6-8-28(36)22(26)20(33)23(34)27(3)15(7-9-30(27,28)38)14-4-5-18(31)39-12-14/h4-6,12-13,15,17,19-22,24-25,32-33,35-38H,7-11H2,1-3H3

InChI Key

SZCBEQNSDMHJQZ-UHFFFAOYSA-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
Drimia delagoensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
4-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
12-oxosteroid
Oxosteroid
11-hydroxysteroid
Delta-5-steroid
1,4-dioxepane
Dioxepane
Pyranone
Pyran
Oxane
Tertiary alcohol
Cyclic alcohol
Heteroaromatic compound
Lactone
Ketone
Hemiacetal
Secondary alcohol
Acetal
Polyol
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	0.01	ALOGPS
logP	-0.47	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	10.79	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	142.68 m³·mol⁻¹	ChemAxon
Polarizability	59.4 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁹,¹³]pentacos-16-en-8-one (NP0236971)

MOL for NP0236971 (1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁹,¹³]pentacos-16-en-8-one)

3D MOL for NP0236971 (1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁹,¹³]pentacos-16-en-8-one)

3D SDF for NP0236971 (1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁹,¹³]pentacos-16-en-8-one)

3D-SDF for NP0236971 (1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁹,¹³]pentacos-16-en-8-one)

PDB for NP0236971 (1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁹,¹³]pentacos-16-en-8-one)

3D PDB for NP0236971 (1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁹,¹³]pentacos-16-en-8-one)

SMILES for NP0236971 (1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁹,¹³]pentacos-16-en-8-one)

INCHI for NP0236971 (1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁹,¹³]pentacos-16-en-8-one)

Structure for NP0236971 (1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁹,¹³]pentacos-16-en-8-one)

3D Structure for NP0236971 (1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁹,¹³]pentacos-16-en-8-one)