NP-MRD: Showing NP-Card for (1r,2s,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,5r,6ar)-5-methoxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl (2s)-2-methylbutanoate (NP0245892)

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Record Information

Version

2.0

Created at

2022-09-07 07:08:33 UTC

Updated at

2022-09-07 07:08:33 UTC

NP-MRD ID

NP0245892

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,5r,6ar)-5-methoxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl (2s)-2-methylbutanoate

Description

(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5R,6aR)-5-methoxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2S)-2-methylbutanoate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. (1r,2s,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,5r,6ar)-5-methoxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl (2s)-2-methylbutanoate is found in Ajuga decumbens. Based on a literature review very few articles have been published on (1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5R,6aR)-5-methoxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2S)-2-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072209082D          

 41 45  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309072209082D          

 41 45  0  0  1  0            999 V2000
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    2.6261    0.9639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1816    1.5738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9311    2.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876    1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    0.6117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0441    0.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0775    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8617    0.5458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2531    1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0648    1.1242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8083    1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780    0.8850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1956    0.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5090    1.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9866    0.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750    0.3066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4314   -0.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946   -0.3504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1006   -0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331   -0.7843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3776   -1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281   -2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341   -2.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726   -2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.0017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5917   -0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -1.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407   -2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -2.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766    0.1778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7005   -0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -0.0727    0.0000 O   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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 22  1  1  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  6  0  0  0
 13 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 33 39  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 41  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0245892

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C[C@H](OC)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O11/c1-8-15(2)26(34)41-25-20(33)12-21-28(6,22-10-19-11-24(35-7)40-27(19)39-22)16(3)9-23(38-18(5)32)29(21,13-36-17(4)31)30(25)14-37-30/h15-16,19-25,27,33H,8-14H2,1-7H3/t15-,16+,19-,20+,21+,22-,23-,24+,25-,27+,28-,29-,30+/m0/s1

> <INCHI_KEY>
UEZOFWAZJUOMCN-XSFNSOPXSA-N

> <FORMULA>
C30H46O11

> <MOLECULAR_WEIGHT>
582.687

> <EXACT_MASS>
582.304012301

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
62.15476095366496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5R,6aR)-5-methoxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2S)-2-methylbutanoate

> <JCHEM_LOGP>
2.289743585333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.066834674930718

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2069665131853027

> <JCHEM_POLAR_SURFACE_AREA>
139.35000000000002

> <JCHEM_REFRACTIVITY>
141.8127

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5R,6aR)-5-methoxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2S)-2-methylbutanoate

> <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      -1.685   0.508   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.181   0.179   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.856   1.318   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.389   2.785   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.361   0.989   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.828  -0.478   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.398   2.128   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.902   1.799   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.939   2.938   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.471   4.405   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.444   2.609   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.911   1.142   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.416   0.813   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.478   2.352   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.942   1.019   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.672   2.375   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.188   2.099   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.575   2.766   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.639   1.652   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.165   1.858   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.750   3.282   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.908   0.296   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.393   0.572   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.005  -0.095   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.883  -0.654   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.388  -0.983   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.846  -1.793   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.342  -1.464   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.305  -2.603   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.773  -4.070   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.277  -4.399   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.736  -5.209   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.874   0.003   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.705  -1.527   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.294  -2.146   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.125  -3.676   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.116  -5.216   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.714  -4.295   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.370   0.332   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.041  -1.173   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.902  -0.136   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   39                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   33                                                  
CONECT   13   12   14   15   25                                             
CONECT   14   13                                                            
CONECT   15   13   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23   15                                                       
CONECT   25   13   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   12   34   39                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   33    8   40   41                                             
CONECT   40   39   41                                                       
CONECT   41   40   39                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,3R,4AR,5S,6R,8S,8ar)-5-[(2S,3as,5R,6ar)-5-methoxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2S)-2-methylbutanoic acid	Generator

Chemical Formula

C₃₀H₄₆O₁₁

Average Mass

582.6870 Da

Monoisotopic Mass

582.30401 Da

IUPAC Name

Traditional Name

(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5R,6aR)-5-methoxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2S)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C[C@H](OC)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1

InChI Identifier

InChI=1S/C30H46O11/c1-8-15(2)26(34)41-25-20(33)12-21-28(6,22-10-19-11-24(35-7)40-27(19)39-22)16(3)9-23(38-18(5)32)29(21,13-36-17(4)31)30(25)14-37-30/h15-16,19-25,27,33H,8-14H2,1-7H3/t15-,16+,19-,20+,21+,22-,23-,24+,25-,27+,28-,29-,30+/m0/s1

InChI Key

UEZOFWAZJUOMCN-XSFNSOPXSA-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
Ajuga decumbens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Furofuran
Fatty acid ester
Fatty acyl
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Ether
Oxirane
Dialkyl ether
Acetal
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
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	2.29	ChemAxon
pKa (Strongest Acidic)	14.07	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	139.35 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	141.81 m³·mol⁻¹	ChemAxon
Polarizability	62.15 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

24881996

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,5r,6ar)-5-methoxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl (2s)-2-methylbutanoate (NP0245892)

MOL for NP0245892 ((1r,2s,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,5r,6ar)-5-methoxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl (2s)-2-methylbutanoate)

3D MOL for NP0245892 ((1r,2s,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,5r,6ar)-5-methoxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl (2s)-2-methylbutanoate)

3D SDF for NP0245892 ((1r,2s,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,5r,6ar)-5-methoxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl (2s)-2-methylbutanoate)

3D-SDF for NP0245892 ((1r,2s,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,5r,6ar)-5-methoxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl (2s)-2-methylbutanoate)

PDB for NP0245892 ((1r,2s,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,5r,6ar)-5-methoxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl (2s)-2-methylbutanoate)

3D PDB for NP0245892 ((1r,2s,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,5r,6ar)-5-methoxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl (2s)-2-methylbutanoate)

SMILES for NP0245892 ((1r,2s,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,5r,6ar)-5-methoxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl (2s)-2-methylbutanoate)

INCHI for NP0245892 ((1r,2s,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,5r,6ar)-5-methoxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl (2s)-2-methylbutanoate)

Structure for NP0245892 ((1r,2s,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,5r,6ar)-5-methoxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl (2s)-2-methylbutanoate)

3D Structure for NP0245892 ((1r,2s,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,5r,6ar)-5-methoxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl (2s)-2-methylbutanoate)