NP-MRD: Showing NP-Card for (1'r,2s,3s,4r,4'r,5s,7'r,8'r,12's,13'r,14'r,16'r)-3,4,14',16'-tetrahydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one (NP0249535)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 12:06:52 UTC

Updated at

2022-09-07 12:06:52 UTC

NP-MRD ID

NP0249535

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,2s,3s,4r,4'r,5s,7'r,8'r,12's,13'r,14'r,16'r)-3,4,14',16'-tetrahydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one

Description

Trillenogenin belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Thus, trillenogenin is considered to be a sterol. Based on a literature review very few articles have been published on Trillenogenin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072214062D          

 34 39  0  0  1  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7883   -1.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4343   -4.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8517   -4.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7541   -4.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3487   -4.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 10  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 11  1  1  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  6  0  0  0
M  END


  Mrv1652309072214062D          

 34 39  0  0  1  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7883   -1.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4343   -4.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8517   -4.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7541   -4.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3487   -4.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 10  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 11  1  1  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0249535

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CO[C@@]2(O[C@@H]3[C@H]([C@@H]2CO)C2=C([C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC2)C3=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O8/c1-11-10-33-26(24(32)21(11)30)17(9-27)20-15-5-6-16-14(19(15)22(31)23(20)34-26)4-3-12-7-13(28)8-18(29)25(12,16)2/h3,11,13-14,16-18,20-21,23-24,27-30,32H,4-10H2,1-2H3/t11-,13+,14+,16-,17-,18+,20-,21+,23+,24-,25-,26-/m0/s1

> <INCHI_KEY>
BIKUIZPELKRTDU-LIFKQPTISA-N

> <FORMULA>
C26H36O8

> <MOLECULAR_WEIGHT>
476.566

> <EXACT_MASS>
476.241018119

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.03375826774758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'R,2S,3S,4R,4'R,5S,7'R,8'R,12'S,13'R,14'R,16'R)-3,4,14',16'-tetrahydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-2'(9'),18'-dien-3'-one

> <JCHEM_LOGP>
-0.3323632866666676

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.171790766951336

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.288941789723525

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6798784435499874

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
122.44369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,3S,4R,4'R,5S,7'R,8'R,12'S,13'R,14'R,16'R)-3,4,14',16'-tetrahydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-2'(9'),18'-dien-3'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       8.032  -6.134   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.615  -4.193   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.405  -2.011   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      21.344  -8.386   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.454  -7.989   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.657  -8.952   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.048  -6.825   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.608  -8.260   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.984  -8.516   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28   31                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   27                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   18   14   26                                             
CONECT   26   25                                                            
CONECT   27   11    7   28                                                  
CONECT   28   27    5   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31    5   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    2   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆O₈

Average Mass

476.5660 Da

Monoisotopic Mass

476.24102 Da

IUPAC Name

(1'R,2S,3S,4R,4'R,5S,7'R,8'R,12'S,13'R,14'R,16'R)-3,4,14',16'-tetrahydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-2'(9'),18'-dien-3'-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1CO[C@@]2(O[C@@H]3[C@H]([C@@H]2CO)C2=C([C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC2)C3=O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C26H36O8/c1-11-10-33-26(24(32)21(11)30)17(9-27)20-15-5-6-16-14(19(15)22(31)23(20)34-26)4-3-12-7-13(28)8-18(29)25(12,16)2/h3,11,13-14,16-18,20-21,23-24,27-30,32H,4-10H2,1-2H3/t11-,13+,14+,16-,17-,18+,20-,21+,23+,24-,25-,26-/m0/s1

InChI Key

BIKUIZPELKRTDU-LIFKQPTISA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

21-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
1-hydroxysteroid
15-oxosteroid
Oxosteroid
3-beta-hydroxy-delta-5-steroid
3-beta-hydroxysteroid
Delta-5-steroid
Ketal
Oxane
Monosaccharide
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Ketone
Organoheterocyclic compound
Polyol
Oxacycle
Acetal
Primary alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Hydrocarbon derivative
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	-0.33	ChemAxon
pKa (Strongest Acidic)	12.29	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	122.44 m³·mol⁻¹	ChemAxon
Polarizability	52.03 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00032417

Chemspider ID

10276607

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12085449

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1'r,2s,3s,4r,4'r,5s,7'r,8'r,12's,13'r,14'r,16'r)-3,4,14',16'-tetrahydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one (NP0249535)

MOL for NP0249535 ((1'r,2s,3s,4r,4'r,5s,7'r,8'r,12's,13'r,14'r,16'r)-3,4,14',16'-tetrahydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one)

3D MOL for NP0249535 ((1'r,2s,3s,4r,4'r,5s,7'r,8'r,12's,13'r,14'r,16'r)-3,4,14',16'-tetrahydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one)

3D SDF for NP0249535 ((1'r,2s,3s,4r,4'r,5s,7'r,8'r,12's,13'r,14'r,16'r)-3,4,14',16'-tetrahydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one)

3D-SDF for NP0249535 ((1'r,2s,3s,4r,4'r,5s,7'r,8'r,12's,13'r,14'r,16'r)-3,4,14',16'-tetrahydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one)

PDB for NP0249535 ((1'r,2s,3s,4r,4'r,5s,7'r,8'r,12's,13'r,14'r,16'r)-3,4,14',16'-tetrahydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one)

3D PDB for NP0249535 ((1'r,2s,3s,4r,4'r,5s,7'r,8'r,12's,13'r,14'r,16'r)-3,4,14',16'-tetrahydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one)

SMILES for NP0249535 ((1'r,2s,3s,4r,4'r,5s,7'r,8'r,12's,13'r,14'r,16'r)-3,4,14',16'-tetrahydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one)

INCHI for NP0249535 ((1'r,2s,3s,4r,4'r,5s,7'r,8'r,12's,13'r,14'r,16'r)-3,4,14',16'-tetrahydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one)

Structure for NP0249535 ((1'r,2s,3s,4r,4'r,5s,7'r,8'r,12's,13'r,14'r,16'r)-3,4,14',16'-tetrahydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one)

3D Structure for NP0249535 ((1'r,2s,3s,4r,4'r,5s,7'r,8'r,12's,13'r,14'r,16'r)-3,4,14',16'-tetrahydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one)