NP-MRD: Showing NP-Card for 5-[(1s,6r,9r,10r,11r,12s,13z)-6-[(1r)-1-hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-13-ylidene]-3-methoxy-4-methylfuran-2-one (NP0280246)

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Record Information

Version

2.0

Created at

2022-09-09 05:55:32 UTC

Updated at

2022-09-09 05:55:32 UTC

NP-MRD ID

NP0280246

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(1s,6r,9r,10r,11r,12s,13z)-6-[(1r)-1-hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-13-ylidene]-3-methoxy-4-methylfuran-2-one

Description

Oxystemokerrin belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 5-[(1s,6r,9r,10r,11r,12s,13z)-6-[(1r)-1-hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-13-ylidene]-3-methoxy-4-methylfuran-2-one is found in Stemona kerrii. 5-[(1s,6r,9r,10r,11r,12s,13z)-6-[(1r)-1-hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-13-ylidene]-3-methoxy-4-methylfuran-2-one was first documented in 2003 (PMID: 12877922). Based on a literature review a small amount of articles have been published on Oxystemokerrin (PMID: 15104502) (PMID: 19890955) (PMID: 18626828).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092207552D          

 29 33  0  0  1  0            999 V2000
    3.5388    3.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    2.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    2.6892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8958    3.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    1.9398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5346    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    0.3537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5165   -0.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271    0.4699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6581    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    1.8847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172    1.0865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4455    0.9476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1991    1.7349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2081    2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    1.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    2.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    3.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    3.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932    4.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032    4.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527    3.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893    0.9621    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
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  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  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 15 14  1  1  0  0  0
  8 15  1  0  0  0  0
 16 15  1  6  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 29  1  0  0  0  0
 10 29  1  0  0  0  0
M  END

     RDKit          2D

 60 64  0  0  0  0  0  0  0  0999 V2000
   -5.0147    4.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293    4.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    4.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527    6.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6141   -5.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -7.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9224   -6.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359   -7.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5062   -6.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224   -5.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359   -4.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -2.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6675    1.2809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2384   -1.2594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608   -1.9832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245   -4.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531   -3.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1163   -8.2091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14  5  1  0
 27 20  1  0
 15  8  1  0
 16 10  1  0
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  1 30  1  0
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  3 35  1  6
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 18 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
M  END


  Mrv1652309092207552D          

 29 33  0  0  1  0            999 V2000
    3.5388    3.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    2.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    2.6892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8958    3.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    1.9398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5346    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    0.3537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5165   -0.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271    0.4699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6581    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    1.8847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172    1.0865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4455    0.9476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1991    1.7349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2081    2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    1.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    2.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    3.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    3.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932    4.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8400    3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527    3.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 15 14  1  1  0  0  0
  8 15  1  0  0  0  0
 16 15  1  6  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 29  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280246

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](O)[C@H]1CC[C@H]2O[C@]34CCCN1[C@@H]2[C@H]3[C@H](C)\C(O4)=C1\OC(=O)C(OC)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO6/c1-5-14(24)13-7-8-15-17-16-11(2)19(18-12(3)20(26-4)21(25)27-18)29-22(16,28-15)9-6-10-23(13)17/h11,13-17,24H,5-10H2,1-4H3/b19-18-/t11-,13+,14+,15+,16+,17-,22-/m0/s1

> <INCHI_KEY>
ARNXIFIKBFAWQG-JTTNXXOSSA-N

> <FORMULA>
C22H31NO6

> <MOLECULAR_WEIGHT>
405.491

> <EXACT_MASS>
405.215137722

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
33.2480186017252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1S,6R,9R,10R,11R,12S,13Z)-6-[(1R)-1-hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0^{1,11}.0^{5,10}]pentadecan-13-ylidene]-3-methoxy-4-methyl-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
1.7397128593333326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.60496022119995

> <JCHEM_PKA_STRONGEST_BASIC>
9.7030625344406

> <JCHEM_POLAR_SURFACE_AREA>
77.46000000000001

> <JCHEM_REFRACTIVITY>
108.002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1S,6R,9R,10R,11R,12S,13Z)-6-[(1R)-1-hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0^{1,11}.0^{5,10}]pentadecan-13-ylidene]-3-methoxy-4-methylfuran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       6.606   6.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.962   5.161   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.428   5.020   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.539   6.277   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.784   3.621   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.731   2.361   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.044   0.935   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.449   0.660   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.964  -0.147   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.424   0.877   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.229   2.368   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.735   3.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.820   4.406   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.165   3.518   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.899   2.028   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.832   1.769   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.372   3.239   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.388   4.778   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.168   3.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.060   4.511   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.600   4.528   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.060   5.997   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.519   6.489   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.804   6.889   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.787   8.429   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.113   9.213   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.568   5.970   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.098   6.430   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.660   1.796   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   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16   29                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    5   15                                                  
CONECT   15   14    8   16                                                  
CONECT   16   15   10   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   29                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   20   28                                                  
CONECT   28   27                                                            
CONECT   29   19   10                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₁NO₆

Average Mass

405.4910 Da

Monoisotopic Mass

405.21514 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@@H](O)[C@H]1CC[C@H]2O[C@]34CCCN1[C@@H]2[C@H]3[C@H](C)\C(O4)=C1\OC(=O)C(OC)=C1C

InChI Identifier

InChI=1S/C22H31NO6/c1-5-14(24)13-7-8-15-17-16-11(2)19(18-12(3)20(26-4)21(25)27-18)29-22(16,28-15)9-6-10-23(13)17/h11,13-17,24H,5-10H2,1-4H3/b19-18-/t11-,13+,14+,15+,16+,17-,22-/m0/s1

InChI Key

ARNXIFIKBFAWQG-JTTNXXOSSA-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
Stemona kerrii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Not Available

Direct Parent

Furofurans

Alternative Parents

Substituents

Furofuran
Ketal
Azepane
2-furanone
Piperidine
Dihydrofuran
Enol ester
Oxolane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-aminoalcohol
Amino acid or derivatives
Lactone
Carboxylic acid ester
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Alcohol
Organic oxygen compound
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00034615

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

101259884

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mungkornasawakul P, Pyne SG, Jatisatienr A, Supyen D, Jatisatienr C, Lie W, Ung AT, Skelton BW, White AH: Phytochemical and larvicidal studies on Stemona curtisii: structure of a new pyrido[1,2-a]azepine Stemona alkaloid. J Nat Prod. 2004 Apr;67(4):675-7. doi: 10.1021/np034066u. [PubMed:15104502 ]
Kaltenegger E, Brem B, Mereiter K, Kalchhauser H, Kahlig H, Hofer O, Vajrodaya S, Greger H: Insecticidal pyrido[1,2-a]azepine alkaloids and related derivatives from Stemona species. Phytochemistry. 2003 Aug;63(7):803-16. doi: 10.1016/s0031-9422(03)00332-7. [PubMed:12877922 ]
Peng SY, Shi T, Wang YZ, Lin LG, Yang YM, Jiang HL, Ye Y: Rapid structural determination of alkaloids in a crude extract of Stemona saxorum by high-performance liquid chromatography/electrospray ionization coupled with tandem mass spectrometry. Rapid Commun Mass Spectrom. 2009 Dec;23(23):3621-31. doi: 10.1002/rcm.4299. [PubMed:19890955 ]
Dien PH, Lin LG, Tang CP, Ke CQ, Ye Y: Bisbenzopyrans and alkaloids from the roots of Stemona cochinchinensis. Nat Prod Res. 2008;22(10):915-20. doi: 10.1080/14786410701642771. [PubMed:18626828 ]
LOTUS database [Link]

Showing NP-Card for 5-[(1s,6r,9r,10r,11r,12s,13z)-6-[(1r)-1-hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-13-ylidene]-3-methoxy-4-methylfuran-2-one (NP0280246)

MOL for NP0280246 (5-[(1s,6r,9r,10r,11r,12s,13z)-6-[(1r)-1-hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-13-ylidene]-3-methoxy-4-methylfuran-2-one)

3D MOL for NP0280246 (5-[(1s,6r,9r,10r,11r,12s,13z)-6-[(1r)-1-hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-13-ylidene]-3-methoxy-4-methylfuran-2-one)

3D SDF for NP0280246 (5-[(1s,6r,9r,10r,11r,12s,13z)-6-[(1r)-1-hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-13-ylidene]-3-methoxy-4-methylfuran-2-one)

3D-SDF for NP0280246 (5-[(1s,6r,9r,10r,11r,12s,13z)-6-[(1r)-1-hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-13-ylidene]-3-methoxy-4-methylfuran-2-one)

PDB for NP0280246 (5-[(1s,6r,9r,10r,11r,12s,13z)-6-[(1r)-1-hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-13-ylidene]-3-methoxy-4-methylfuran-2-one)

3D PDB for NP0280246 (5-[(1s,6r,9r,10r,11r,12s,13z)-6-[(1r)-1-hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-13-ylidene]-3-methoxy-4-methylfuran-2-one)

SMILES for NP0280246 (5-[(1s,6r,9r,10r,11r,12s,13z)-6-[(1r)-1-hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-13-ylidene]-3-methoxy-4-methylfuran-2-one)

INCHI for NP0280246 (5-[(1s,6r,9r,10r,11r,12s,13z)-6-[(1r)-1-hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-13-ylidene]-3-methoxy-4-methylfuran-2-one)

Structure for NP0280246 (5-[(1s,6r,9r,10r,11r,12s,13z)-6-[(1r)-1-hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-13-ylidene]-3-methoxy-4-methylfuran-2-one)

3D Structure for NP0280246 (5-[(1s,6r,9r,10r,11r,12s,13z)-6-[(1r)-1-hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-13-ylidene]-3-methoxy-4-methylfuran-2-one)