NP-MRD: Showing NP-Card for (1r,3r,5s,6r,8r,10s,12r,14s,18r,19r,22s,23r)-5,16,22-trihydroxy-6-methoxy-8,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-15-en-17-one (NP0197448)

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Record Information

Version

2.0

Created at

2022-09-04 15:43:15 UTC

Updated at

2022-09-04 15:43:15 UTC

NP-MRD ID

NP0197448

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r,5s,6r,8r,10s,12r,14s,18r,19r,22s,23r)-5,16,22-trihydroxy-6-methoxy-8,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-15-en-17-one

Description

Affinoside B belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (1r,3r,5s,6r,8r,10s,12r,14s,18r,19r,22s,23r)-5,16,22-trihydroxy-6-methoxy-8,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-15-en-17-one is found in Anodendron affine. Based on a literature review very few articles have been published on Affinoside B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217432D          

 40 46  0  0  1  0            999 V2000
   -1.8140   -6.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -6.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739   -5.3470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4952   -4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358   -3.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9571   -3.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -3.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662   -4.2708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8470   -4.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -4.5469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2490   -4.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -4.8231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0297   -4.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8104   -3.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -3.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2526   -5.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
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 10 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
  8 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042217432D          

 40 46  0  0  1  0            999 V2000
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    5.4556   -3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315   -3.9245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4332   -3.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864   -2.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6912   -1.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5927   -1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4118   -2.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2523   -3.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783   -4.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -5.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530   -4.8325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9791   -5.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -5.0992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1129   -5.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -6.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -5.6325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9301   -5.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -5.3564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5281   -5.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -5.0803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2526   -5.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 14  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  6  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 10 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
  8 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0197448

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@@H](C)O[C@H]2O[C@@H]3C[C@@]4(C)[C@H](CC[C@@H]5C4=C(O)C(=O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O10/c1-14-9-21(36-4)30(35)26(38-14)39-20-12-27(2)16(11-19(20)40-30)5-6-18-23(27)24(32)25(33)28(3)17(7-8-29(18,28)34)15-10-22(31)37-13-15/h10,14,16-21,26,32,34-35H,5-9,11-13H2,1-4H3/t14-,16-,17-,18-,19-,20-,21-,26+,27+,28+,29+,30+/m1/s1

> <INCHI_KEY>
IOAPUWFZVBPYOE-HZSNUDQKSA-N

> <FORMULA>
C30H40O10

> <MOLECULAR_WEIGHT>
560.64

> <EXACT_MASS>
560.262147488

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.69334533728247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,5S,6R,8R,10S,12R,14S,18R,19R,22S,23R)-5,16,22-trihydroxy-6-methoxy-8,14,18-trimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,9,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacos-15-en-17-one

> <JCHEM_LOGP>
2.3421906386666644

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.475944614164789

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.067794020371718

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2818450664639744

> <JCHEM_POLAR_SURFACE_AREA>
140.98000000000002

> <JCHEM_REFRACTIVITY>
140.97029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S,6R,8R,10S,12R,14S,18R,19R,22S,23R)-5,16,22-trihydroxy-6-methoxy-8,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacos-15-en-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.386 -11.990   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.929 -11.492   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.631  -9.981   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.791  -8.968   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.493  -7.457   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.653  -6.444   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.036  -6.959   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.124  -7.972   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.581  -7.474   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.741  -8.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.198  -7.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.358  -9.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.655  -7.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.815  -8.505   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.113  -6.994   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.953  -5.981   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.570  -6.497   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.868  -4.986   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.730  -7.510   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.184  -6.038   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.259  -7.326   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.009  -5.981   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.361  -4.583   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.490  -3.536   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.306  -2.007   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.835  -4.286   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.538  -5.797   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.906  -8.723   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.777  -9.771   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.432  -9.021   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.294 -10.555   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.975  -9.518   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.677 -11.029   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.220 -11.527   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.060 -10.514   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.603 -11.012   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.443  -9.999   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.986 -10.496   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.174  -9.483   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.472 -10.994   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   39                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   37                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   35                                             
CONECT   13   12                                                            
CONECT   14   12   15   32                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   30                                             
CONECT   20   19                                                            
CONECT   21   19   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   22                                                       
CONECT   28   21   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   19   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   14   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   12   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   10   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38    8    3   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₁₀

Average Mass

560.6400 Da

Monoisotopic Mass

560.26215 Da

IUPAC Name

(1R,3R,5S,6R,8R,10S,12R,14S,18R,19R,22S,23R)-5,16,22-trihydroxy-6-methoxy-8,14,18-trimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,9,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacos-15-en-17-one

Traditional Name

(1R,3R,5S,6R,8R,10S,12R,14S,18R,19R,22S,23R)-5,16,22-trihydroxy-6-methoxy-8,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacos-15-en-17-one

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@@H](C)O[C@H]2O[C@@H]3C[C@@]4(C)[C@H](CC[C@@H]5C4=C(O)C(=O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@]12O

InChI Identifier

InChI=1S/C30H40O10/c1-14-9-21(36-4)30(35)26(38-14)39-20-12-27(2)16(11-19(20)40-30)5-6-18-23(27)24(32)25(33)28(3)17(7-8-29(18,28)34)15-10-22(31)37-13-15/h10,14,16-21,26,32,34-35H,5-9,11-13H2,1-4H3/t14-,16-,17-,18-,19-,20-,21-,26+,27+,28+,29+,30+/m1/s1

InChI Key

IOAPUWFZVBPYOE-HZSNUDQKSA-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
Anodendron affine	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Steroid lactone
Diterpenoid
Diterpene lactone
11-hydroxysteroid
Oxosteroid
12-oxosteroid
Hydroxysteroid
14-hydroxysteroid
Steroid
Cyclohexenone
Oxane
2-furanone
Para-dioxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Dihydrofuran
Cyclic alcohol
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Enol
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.34	ChemAxon
pKa (Strongest Acidic)	7.07	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	140.97 m³·mol⁻¹	ChemAxon
Polarizability	58.69 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

102117184

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r,5s,6r,8r,10s,12r,14s,18r,19r,22s,23r)-5,16,22-trihydroxy-6-methoxy-8,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-15-en-17-one (NP0197448)

MOL for NP0197448 ((1r,3r,5s,6r,8r,10s,12r,14s,18r,19r,22s,23r)-5,16,22-trihydroxy-6-methoxy-8,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-15-en-17-one)

3D MOL for NP0197448 ((1r,3r,5s,6r,8r,10s,12r,14s,18r,19r,22s,23r)-5,16,22-trihydroxy-6-methoxy-8,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-15-en-17-one)

3D SDF for NP0197448 ((1r,3r,5s,6r,8r,10s,12r,14s,18r,19r,22s,23r)-5,16,22-trihydroxy-6-methoxy-8,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-15-en-17-one)

3D-SDF for NP0197448 ((1r,3r,5s,6r,8r,10s,12r,14s,18r,19r,22s,23r)-5,16,22-trihydroxy-6-methoxy-8,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-15-en-17-one)

PDB for NP0197448 ((1r,3r,5s,6r,8r,10s,12r,14s,18r,19r,22s,23r)-5,16,22-trihydroxy-6-methoxy-8,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-15-en-17-one)

3D PDB for NP0197448 ((1r,3r,5s,6r,8r,10s,12r,14s,18r,19r,22s,23r)-5,16,22-trihydroxy-6-methoxy-8,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-15-en-17-one)

SMILES for NP0197448 ((1r,3r,5s,6r,8r,10s,12r,14s,18r,19r,22s,23r)-5,16,22-trihydroxy-6-methoxy-8,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-15-en-17-one)

INCHI for NP0197448 ((1r,3r,5s,6r,8r,10s,12r,14s,18r,19r,22s,23r)-5,16,22-trihydroxy-6-methoxy-8,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-15-en-17-one)

Structure for NP0197448 ((1r,3r,5s,6r,8r,10s,12r,14s,18r,19r,22s,23r)-5,16,22-trihydroxy-6-methoxy-8,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-15-en-17-one)

3D Structure for NP0197448 ((1r,3r,5s,6r,8r,10s,12r,14s,18r,19r,22s,23r)-5,16,22-trihydroxy-6-methoxy-8,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-15-en-17-one)