NP-MRD: Showing NP-Card for (1s,3r,7z,9s,12s,13s,15r)-13-[(2s,3r)-2,3-dimethyloxiran-2-yl]-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione (NP0187642)

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Record Information

Version

2.0

Created at

2022-09-04 03:50:38 UTC

Updated at

2022-09-04 03:50:38 UTC

NP-MRD ID

NP0187642

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,7z,9s,12s,13s,15r)-13-[(2s,3r)-2,3-dimethyloxiran-2-yl]-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione

Description

(1S,3R,7Z,9S,12S,13S,15R)-13-[(2S,3R)-2,3-dimethyloxiran-2-yl]-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]Hexadeca-5,7-diene-4,11-dione 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. (1s,3r,7z,9s,12s,13s,15r)-13-[(2s,3r)-2,3-dimethyloxiran-2-yl]-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione is found in Proteopsis argentea. Based on a literature review very few articles have been published on (1S,3R,7Z,9S,12S,13S,15R)-13-[(2S,3R)-2,3-dimethyloxiran-2-yl]-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]Hexadeca-5,7-diene-4,11-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042205502D          

 27 31  0  0  1  0            999 V2000
    2.1159   -0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    0.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    0.9904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3806    0.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    1.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    1.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099    2.1782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0785    2.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671    1.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0047    2.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8448    2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    2.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9427    2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    1.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236    1.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    1.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757    2.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    3.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551    3.0159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0662    3.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    3.7884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1655    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    3.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    4.4151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2325    5.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  6  0  0  0
  4 10  1  0  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  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 20  1  1  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 23 24  1  6  0  0  0
 23 25  1  6  0  0  0
 25 26  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
M  END

     RDKit          3D

 51 55  0  0  0  0  0  0  0  0999 V2000
   -4.1583   -2.0982    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823   -1.4840    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -2.1432    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -1.7976   -0.8013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4438   -2.8917   -1.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -2.6596   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -3.5019    0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -1.2219   -0.6348 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8101   -1.0794   -1.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -0.6416   -0.7285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4650    0.2280    0.4673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9392    1.6401    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418    1.6677   -0.6145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2401    2.5391   -1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051    0.3547   -0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -0.1216    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814    0.9272    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722    2.1584    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    3.3587    0.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    0.4228    0.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -0.5583    0.5395 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8895   -1.4551    1.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    0.0930    0.2068 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2355   -0.6820    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    1.0364   -0.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089    1.5873    0.4138 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534    2.1809    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -2.9431    2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -1.3526    2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934   -2.5607    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111   -2.9100    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -1.7272   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -1.1068   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -0.1575   -2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -1.9229   -2.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -0.0506   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -0.1925    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    2.2011    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    2.0439   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018    1.9208   -2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    3.3053   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934    3.0897   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538    0.8696    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -0.9181    2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -1.7784    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983   -0.4369    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189   -0.4154   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    2.0544    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    1.6425    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    3.2373    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739    2.2498   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 26 25  1  0
 25 23  1  0
 23 24  1  6
 23 21  1  0
 21 22  1  1
 21 20  1  0
 20 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 16  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 23 26  1  0
  8 21  1  0
 10 11  1  0
 18 13  1  0
 10  4  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 26 48  1  1
 24 45  1  0
 24 46  1  0
 24 47  1  0
 22 44  1  0
 11 37  1  1
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 17 43  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  6
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  6
M  END


  Mrv1652309042205502D          

 27 31  0  0  1  0            999 V2000
    2.1159   -0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    0.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    0.9904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3806    0.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    1.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    1.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099    2.1782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0785    2.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671    1.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0047    2.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8448    2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    2.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9427    2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    1.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236    1.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    1.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757    2.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    3.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551    3.0159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0662    3.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    3.7884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1655    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    3.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    4.4151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2325    5.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  6  0  0  0
  4 10  1  0  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  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 20  1  1  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 23 24  1  6  0  0  0
 23 25  1  6  0  0  0
 25 26  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0187642

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@]1(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)\C(C)=C/[C@@H]3OC(=O)[C@@]1(C)[C@H]23

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7/c1-9-6-12-15-13(8-17(3)14(21)7-11(9)26-17)27-20(23,19(5)10(2)25-19)18(15,4)16(22)24-12/h6-7,10,12-13,15,23H,8H2,1-5H3/b9-6-/t10-,12+,13+,15+,17-,18-,19+,20+/m1/s1

> <INCHI_KEY>
WMRRMSLQRLKXJG-LUJMVJITSA-N

> <FORMULA>
C20H24O7

> <MOLECULAR_WEIGHT>
376.405

> <EXACT_MASS>
376.152203113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.15086295523988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,7Z,9S,12S,13S,15R)-13-[(2S,3R)-2,3-dimethyloxiran-2-yl]-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1^{3,6}.0^{12,15}]hexadeca-5,7-diene-4,11-dione

> <JCHEM_LOGP>
1.5614278673333326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.344388862390641

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9633120119311545

> <JCHEM_POLAR_SURFACE_AREA>
94.59

> <JCHEM_REFRACTIVITY>
94.2987

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,7Z,9S,12S,13S,15R)-13-[(2S,3R)-2,3-dimethyloxiran-2-yl]-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1^{3,6}.0^{12,15}]hexadeca-5,7-diene-4,11-dione

> <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       3.950  -1.016   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.608   0.486   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.011   0.672   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.863   1.849   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.710   1.546   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.561   2.846   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.099   2.922   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.578   4.066   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.013   4.625   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.872   3.464   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.875   4.658   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.444   4.852   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.895   4.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.493   5.524   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.672   2.697   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.013   1.374   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.577   1.996   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.407   3.599   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.608   4.563   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.028   5.998   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.476   5.630   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.990   5.911   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.017   7.072   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.309   7.855   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.531   6.789   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.018   8.242   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.301   9.756   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   21                                             
CONECT    9    8                                                            
CONECT   10    8    4   11                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   18                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15    2   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   11   21                                                       
CONECT   21   20    8   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   23   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₇

Average Mass

376.4050 Da

Monoisotopic Mass

376.15220 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@]1(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)\C(C)=C/[C@@H]3OC(=O)[C@@]1(C)[C@H]23

InChI Identifier

InChI=1S/C20H24O7/c1-9-6-12-15-13(8-17(3)14(21)7-11(9)26-17)27-20(23,19(5)10(2)25-19)18(15,4)16(22)24-12/h6-7,10,12-13,15,23H,8H2,1-5H3/b9-6-/t10-,12+,13+,15+,17-,18-,19+,20+/m1/s1

InChI Key

WMRRMSLQRLKXJG-LUJMVJITSA-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
Proteopsis argentea	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
3-furanone
Gamma butyrolactone
Dihydrofuran
Tetrahydrofuran
Vinylogous ester
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Hydrocarbon derivative
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

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

162956793

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,7z,9s,12s,13s,15r)-13-[(2s,3r)-2,3-dimethyloxiran-2-yl]-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione (NP0187642)

MOL for NP0187642 ((1s,3r,7z,9s,12s,13s,15r)-13-[(2s,3r)-2,3-dimethyloxiran-2-yl]-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione)

3D MOL for NP0187642 ((1s,3r,7z,9s,12s,13s,15r)-13-[(2s,3r)-2,3-dimethyloxiran-2-yl]-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione)

3D SDF for NP0187642 ((1s,3r,7z,9s,12s,13s,15r)-13-[(2s,3r)-2,3-dimethyloxiran-2-yl]-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione)

3D-SDF for NP0187642 ((1s,3r,7z,9s,12s,13s,15r)-13-[(2s,3r)-2,3-dimethyloxiran-2-yl]-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione)

PDB for NP0187642 ((1s,3r,7z,9s,12s,13s,15r)-13-[(2s,3r)-2,3-dimethyloxiran-2-yl]-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione)

3D PDB for NP0187642 ((1s,3r,7z,9s,12s,13s,15r)-13-[(2s,3r)-2,3-dimethyloxiran-2-yl]-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione)

SMILES for NP0187642 ((1s,3r,7z,9s,12s,13s,15r)-13-[(2s,3r)-2,3-dimethyloxiran-2-yl]-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione)

INCHI for NP0187642 ((1s,3r,7z,9s,12s,13s,15r)-13-[(2s,3r)-2,3-dimethyloxiran-2-yl]-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione)

Structure for NP0187642 ((1s,3r,7z,9s,12s,13s,15r)-13-[(2s,3r)-2,3-dimethyloxiran-2-yl]-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione)

3D Structure for NP0187642 ((1s,3r,7z,9s,12s,13s,15r)-13-[(2s,3r)-2,3-dimethyloxiran-2-yl]-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione)