NP-MRD: Showing NP-Card for (1r,13r,15z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.0²,¹¹.0⁴,⁹]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione (NP0233820)

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Record Information

Version

2.0

Created at

2022-09-06 15:33:48 UTC

Updated at

2022-09-06 15:33:48 UTC

NP-MRD ID

NP0233820

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,13r,15z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.0²,¹¹.0⁴,⁹]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione

Description

109521-81-5, Also known as juglorin, belongs to the class of organic compounds known as orthocarboxylic acid derivatives. These are organic compounds containing the orhtocarboxylic acid functional group, with the RC(X)(X)X (R=H, alkyl, aryl; X=OH, alkoxy, aryloxy, substituted amino, etc.). (1r,13r,15z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.0²,¹¹.0⁴,⁹]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione is found in Streptomyces malachiticus. Based on a literature review very few articles have been published on 109521-81-5.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062217332D          

 27 30  0  0  1  0            999 V2000
    8.7719    2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1332    2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3616    2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720    1.7214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0367    2.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274    2.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497    2.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0416    2.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4181    3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    3.7377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9103    3.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453    3.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    0.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143    2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    3.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646    4.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950    1.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708    2.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3360    3.1727    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 14 26  1  0  0  0  0
  6 26  1  0  0  0  0
 12 27  1  1  0  0  0
  3 27  1  0  0  0  0
M  END

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   -3.8567   -1.3462   -1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437   -1.6182   -1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -0.6141   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754   -1.0091    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -2.4315    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -0.2984    1.4531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3566    0.5102    2.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    1.1781    1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754    1.8733    2.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    0.3884    1.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038    2.2711    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    1.9678   -0.8181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0060    2.1030   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    1.1768   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645    1.0242   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    0.2136   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -0.4463    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544   -1.2802    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401   -1.8979    1.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604   -1.3751   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -0.7033   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514    0.1154   -1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102    0.7507   -2.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -0.3463    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -0.9695    2.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841    0.4705    1.1701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8753    0.6758   -1.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -0.2453   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -1.6473   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234   -1.8425   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959   -2.5936   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -1.6915   -2.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -2.5536    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191   -2.8067   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759   -3.1224    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -1.0951    2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    2.6131    2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743    0.8805    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005    2.9602    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361    2.9119    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215    2.6883   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    3.1640   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    1.9208   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.5481   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156   -1.9920    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536   -0.7716   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    1.2917    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  2  0
 24 26  1  0
 12 27  1  0
 27  3  1  0
 26  6  1  0
 26 14  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  1
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  6
 13 42  1  0
 13 43  1  0
 15 44  1  0
 20 45  1  0
 21 46  1  0
 26 47  1  1
M  END


  Mrv1652309062217332D          

 27 30  0  0  1  0            999 V2000
    8.7719    2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1332    2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3616    2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720    1.7214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0367    2.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274    2.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497    2.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0416    2.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4181    3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    3.7377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9103    3.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453    3.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    0.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143    2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    3.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646    4.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950    1.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708    2.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3360    3.1727    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 14 26  1  0  0  0  0
  6 26  1  0  0  0  0
 12 27  1  1  0  0  0
  3 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0233820

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(C)[C@@H]2OC(O)(O)C[C@@H](CC3=CC4=C(C(=O)C=CC4=O)C(=O)C23)O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-3-15-9(2)19-16-10(6-11(26-15)8-20(24,25)27-19)7-12-13(21)4-5-14(22)17(12)18(16)23/h4-5,7,11,16,19,24-25H,3,6,8H2,1-2H3/b15-9-/t11-,16?,19+/m1/s1

> <INCHI_KEY>
CQKOKBLBQRAHGE-JBHMWPDKSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.373

> <EXACT_MASS>
372.120902984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.82678577530251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,13R,15Z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.0^{2,11}.0^{4,9}]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione

> <JCHEM_LOGP>
1.1442772246666673

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.237584868845547

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1618852824480745

> <JCHEM_PKA_STRONGEST_BASIC>
-4.329853651037541

> <JCHEM_POLAR_SURFACE_AREA>
110.12999999999998

> <JCHEM_REFRACTIVITY>
98.32299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,13R,15Z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.0^{2,11}.0^{4,9}]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      16.374   4.813   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.182   3.838   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.742   4.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.687   3.261   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.320   1.857   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.148   3.213   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.268   4.243   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.625   5.184   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.599   3.992   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      13.144   5.432   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.981   6.125   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.572   6.977   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.033   6.929   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.978   5.807   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.621   6.536   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.312   5.725   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.359   4.185   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.050   3.374   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.098   1.835   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.693   4.103   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.646   5.642   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.955   6.453   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.907   7.992   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.716   3.457   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.764   1.918   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.026   4.268   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.694   5.922   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22                                                            
CONECT   24   17   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   14    6                                                  
CONECT   27   12    3                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Value	Source
Juglorin	MeSH

Chemical Formula

C₂₀H₂₀O₇

Average Mass

372.3730 Da

Monoisotopic Mass

372.12090 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC1=C(C)[C@@H]2OC(O)(O)C[C@@H](CC3=CC4=C(C(=O)C=CC4=O)C(=O)C23)O1

InChI Identifier

InChI=1S/C20H20O7/c1-3-15-9(2)19-16-10(6-11(26-15)8-20(24,25)27-19)7-12-13(21)4-5-14(22)17(12)18(16)23/h4-5,7,11,16,19,24-25H,3,6,8H2,1-2H3/b15-9-/t11-,16?,19+/m1/s1

InChI Key

CQKOKBLBQRAHGE-JBHMWPDKSA-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
Streptomyces malachiticus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as orthocarboxylic acid derivatives. These are organic compounds containing the orhtocarboxylic acid functional group, with the RC(X)(X)X (R=H, alkyl, aryl; X=OH, alkoxy, aryloxy, substituted amino, etc.).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Orthocarboxylic acid derivatives

Sub Class

Not Available

Direct Parent

Orthocarboxylic acid derivatives

Alternative Parents

Substituents

Orthocarboxylic acid derivative
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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

C00017869

Chemspider ID

2301448

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3037799

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,13r,15z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.0²,¹¹.0⁴,⁹]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione (NP0233820)

MOL for NP0233820 ((1r,13r,15z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.0²,¹¹.0⁴,⁹]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione)

3D MOL for NP0233820 ((1r,13r,15z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.0²,¹¹.0⁴,⁹]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione)

3D SDF for NP0233820 ((1r,13r,15z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.0²,¹¹.0⁴,⁹]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione)

3D-SDF for NP0233820 ((1r,13r,15z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.0²,¹¹.0⁴,⁹]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione)

PDB for NP0233820 ((1r,13r,15z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.0²,¹¹.0⁴,⁹]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione)

3D PDB for NP0233820 ((1r,13r,15z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.0²,¹¹.0⁴,⁹]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione)

SMILES for NP0233820 ((1r,13r,15z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.0²,¹¹.0⁴,⁹]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione)

INCHI for NP0233820 ((1r,13r,15z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.0²,¹¹.0⁴,⁹]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione)

Structure for NP0233820 ((1r,13r,15z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.0²,¹¹.0⁴,⁹]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione)

3D Structure for NP0233820 ((1r,13r,15z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.0²,¹¹.0⁴,⁹]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione)