NP-MRD: Showing NP-Card for duboscic acid (NP0040073)

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Record Information

Version

2.0

Created at

2021-06-20 22:19:32 UTC

Updated at

2021-06-30 00:13:46 UTC

NP-MRD ID

NP0040073

Secondary Accession Numbers

None

Natural Product Identification

Common Name

duboscic acid

Provided By

JEOL Database JEOL Logo

Description

Duboscic acid, also known as duboscate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. duboscic acid is found in Duboscia macrocarpa Bocq. duboscic acid was first documented in 2010 (PMID: 21090700). Based on a literature review very few articles have been published on Duboscic acid (PMID: 29273414).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100193D          

 86 90  0  0  0  0            999 V2000
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   -0.4558    3.7273    2.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    2.9183    1.8258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8110    1.4410    2.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9318    0.5506    1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    0.6790    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901   -0.2073    0.0425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1492   -1.2990    1.0509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8595   -0.8806    2.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7400    0.3102    2.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129    1.2691    3.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0190    0.2016    2.4798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -2.0124    3.4845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2206   -3.1717    3.5098 C   0  0  1  0  0  0  0  0  0  0  0  0
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 32 34  1  6  0  0  0
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M  END

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
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   -0.4558    3.7273    2.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2871    2.3245   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    3.2588    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    3.5396   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -0.0682   -2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    0.6289   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798    2.4349   -3.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945    0.8566   -4.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447    0.9834   -2.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855    5.0649   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    4.8104   -3.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827    4.3005   -2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    3.9973   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    2.2723   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    4.4572   -3.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529    3.4930   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    2.7003   -4.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    1.3463   -3.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    0.0158   -4.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097    0.8385   -5.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    1.0549   -6.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    4.1234   -6.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    1.5323   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    4.3076    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    3.7083    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 34  1  6
 26 27  1  6
 29 28  1  0
 21 22  1  6
 30 32  1  0
  5  6  2  0
 32 25  1  0
 26 28  1  0
 26 25  1  0
  5 20  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 20  9  1  0
 25 24  1  0
 24 23  1  0
  9 10  1  1
 30 31  1  0
 23 21  1  0
 10 12  1  0
 37 21  1  0
 20 62  1  1
 20 18  1  0
 37 84  1  1
  9 13  1  0
 25 70  1  1
 13 14  1  0
 15 17  1  1
 14 15  1  0
  5  4  1  0
 15 18  1  0
  4  3  1  0
 38  3  1  0
 15 16  1  0
  3  2  1  0
 37 38  1  0
 18 19  1  0
 21  6  1  0
 10 11  2  0
 26 37  1  0
 34 35  2  0
 29 30  1  0
 34 36  1  0
 32 33  1  0
  2  1  1  0
 31 79  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  6
 28 74  1  0
 28 75  1  0
 24 68  1  0
 24 69  1  0
 23 66  1  0
 23 67  1  0
 38 85  1  0
 38 86  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 18 60  1  1
 16 54  1  0
 16 55  1  0
 16 56  1  0
 12 49  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
  4 43  1  0
  4 44  1  0
  3 42  1  6
 19 61  1  0
 36 83  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
M  END


  Mrv1652306212100193D          

 86 90  0  0  0  0            999 V2000
   -1.2112    3.8762    4.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558    3.7273    2.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    2.9183    1.8258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8110    1.4410    2.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9318    0.5506    1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    0.6790    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901   -0.2073    0.0425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1492   -1.2990    1.0509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8595   -0.8806    2.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7400    0.3102    2.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129    1.2691    3.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0190    0.2016    2.4798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -2.0124    3.4845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2206   -3.1717    3.5098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7626   -2.7204    3.7380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5863   -2.1484    5.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -3.9592    3.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   -1.6614    2.6721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2769   -2.3060    1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710   -0.4645    2.6121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1943    1.6975   -0.8465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3171    2.7632   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478    0.8843   -2.1766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6773    1.5591   -3.4152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2036    1.9043   -3.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0670    2.9643   -2.0535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6457    4.3451   -2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606    3.1679   -1.7810 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2990    3.4608   -3.0264 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1174    2.4065   -4.1165 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6942    1.1793   -3.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    2.1749   -4.5039 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5698    0.9504   -5.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    3.3632   -5.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511    4.2896   -5.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371    3.3215   -5.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    2.3730   -0.7151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6501    3.3906    0.4548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6174    4.4617    4.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    2.9064    4.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    4.4181    3.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049    3.1025    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    1.2756    3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    1.1438    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6636    0.4460   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690   -0.7309   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -2.2111    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2076   -3.6785    3.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2871    2.3245   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    3.2588    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    3.5396   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -0.0682   -2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    0.6289   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798    2.4349   -3.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945    0.8566   -4.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447    0.9834   -2.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855    5.0649   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    4.8104   -3.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827    4.3005   -2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    3.9973   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    2.2723   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    4.4572   -3.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529    3.4930   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    2.7003   -4.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    1.3463   -3.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    0.0158   -4.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097    0.8385   -5.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    1.0549   -6.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    4.1234   -6.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    1.5323   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    4.3076    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    3.7083    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 34  1  6  0  0  0
 26 27  1  6  0  0  0
 29 28  1  0  0  0  0
 21 22  1  6  0  0  0
 30 32  1  0  0  0  0
  5  6  2  0  0  0  0
 32 25  1  0  0  0  0
 26 28  1  0  0  0  0
 26 25  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 20  9  1  0  0  0  0
 25 24  1  0  0  0  0
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  9 10  1  1  0  0  0
 30 31  1  0  0  0  0
 23 21  1  0  0  0  0
 10 12  1  0  0  0  0
 37 21  1  0  0  0  0
 20 62  1  1  0  0  0
 20 18  1  0  0  0  0
 37 84  1  1  0  0  0
  9 13  1  0  0  0  0
 25 70  1  1  0  0  0
 13 14  1  0  0  0  0
 15 17  1  1  0  0  0
 14 15  1  0  0  0  0
  5  4  1  0  0  0  0
 15 18  1  0  0  0  0
  4  3  1  0  0  0  0
 38  3  1  0  0  0  0
 15 16  1  0  0  0  0
  3  2  1  0  0  0  0
 37 38  1  0  0  0  0
 18 19  1  0  0  0  0
 21  6  1  0  0  0  0
 10 11  2  0  0  0  0
 26 37  1  0  0  0  0
 34 35  2  0  0  0  0
 29 30  1  0  0  0  0
 34 36  1  0  0  0  0
 32 33  1  0  0  0  0
  2  1  1  0  0  0  0
 31 79  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  6  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 18 60  1  1  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 12 49  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  3 42  1  6  0  0  0
 19 61  1  0  0  0  0
 36 83  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040073

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])C3=C(C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@](C(=O)O[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]43C([H])([H])[H])[C@]1([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O7/c1-27(2)13-14-31(26(36)37)12-7-19-18(23(31)24(27)33)15-17(38-6)16-21-28(19,3)10-8-20-29(21,4)11-9-22(32)30(20,5)25(34)35/h17,20-24,32-33H,7-16H2,1-6H3,(H,34,35)(H,36,37)/t17-,20-,21+,22-,23-,24+,28+,29+,30-,31-/m1/s1

> <INCHI_KEY>
RSQLWSCZCOIUCP-YFSRRQDFSA-N

> <FORMULA>
C31H48O7

> <MOLECULAR_WEIGHT>
532.718

> <EXACT_MASS>
532.340003886

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
59.34042694672854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,9S,10S,13S,15R,16R,19R,20R,21R)-9,19-dihydroxy-13-methoxy-1,8,8,16,20-pentamethylpentacyclo[13.8.0.0^{2,11}.0^{5,10}.0^{16,21}]tricos-2(11)-ene-5,20-dicarboxylic acid

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.9909403923333313

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.843909561890942

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.238288612040427

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0375462228046217

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
143.0602

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,9S,10S,13S,15R,16R,19R,20R,21R)-9,19-dihydroxy-13-methoxy-1,8,8,16,20-pentamethylpentacyclo[13.8.0.0^{2,11}.0^{5,10}.0^{16,21}]tricos-2(11)-ene-5,20-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
   -1.2112    3.8762    4.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4129    1.2691    3.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3171    2.7632   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478    0.8843   -2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    1.5591   -3.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6457    4.3451   -2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8511    4.2896   -5.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371    3.3215   -5.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    2.3730   -0.7151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6501    3.3906    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    4.4617    4.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    2.9064    4.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    4.4181    3.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6636    0.4460   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690   -0.7309   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -2.2111    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057   -1.5658    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4513    1.0061    2.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123   -2.4113    3.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3037   -1.6024    4.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216   -3.8762    4.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977   -3.7265    2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464   -1.8479    5.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131   -1.2728    5.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -2.8976    5.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -3.6785    3.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646   -4.4698    2.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -4.6903    4.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -1.2863    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -1.6351    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    0.0495    3.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    2.3245   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    3.2588    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    3.5396   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -0.0682   -2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    0.6289   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798    2.4349   -3.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945    0.8566   -4.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447    0.9834   -2.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855    5.0649   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    4.8104   -3.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827    4.3005   -2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    3.9973   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    2.2723   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    4.4572   -3.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529    3.4930   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    2.7003   -4.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    1.3463   -3.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    0.0158   -4.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097    0.8385   -5.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    1.0549   -6.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    4.1234   -6.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    1.5323   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    4.3076    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    3.7083    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 34  1  6
 26 27  1  6
 29 28  1  0
 21 22  1  6
 30 32  1  0
  5  6  2  0
 32 25  1  0
 26 28  1  0
 26 25  1  0
  5 20  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 20  9  1  0
 25 24  1  0
 24 23  1  0
  9 10  1  1
 30 31  1  0
 23 21  1  0
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 37 21  1  0
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 20 18  1  0
 37 84  1  1
  9 13  1  0
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 37 38  1  0
 18 19  1  0
 21  6  1  0
 10 11  2  0
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  7 45  1  0
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 16 54  1  0
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  4 43  1  0
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  1 39  1  0
  1 40  1  0
  1 41  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.211   3.876   4.005  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.456   3.727   2.808  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.127   2.918   1.826  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.811   1.441   2.041  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.932   0.551   1.534  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.565   0.679   0.335  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.790  -0.207   0.043  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.149  -1.299   1.051  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.860  -0.881   2.493  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.740   0.310   2.893  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.413   1.269   3.576  0.00  0.00           O+0
HETATM   12  O   UNK     0      -6.019   0.202   2.480  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.216  -2.012   3.485  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.221  -3.172   3.510  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.763  -2.720   3.738  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.586  -2.148   5.160  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.847  -3.959   3.626  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.374  -1.661   2.672  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.277  -2.306   1.397  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.371  -0.465   2.612  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.194   1.698  -0.847  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.317   2.763  -0.881  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.248   0.884  -2.177  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.677   1.559  -3.415  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.204   1.904  -3.197  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.067   2.964  -2.054  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.646   4.345  -2.449  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.461   3.168  -1.781  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.299   3.461  -3.026  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.117   2.406  -4.117  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.694   1.179  -3.645  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.629   2.175  -4.504  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.570   0.950  -5.455  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.162   3.363  -5.341  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.851   4.290  -5.740  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.137   3.321  -5.689  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.756   2.373  -0.715  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.650   3.391   0.455  0.00  0.00           C+0
HETATM   39  H   UNK     0      -0.617   4.462   4.712  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.435   2.906   4.458  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.140   4.418   3.802  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.205   3.103   1.914  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.656   1.276   3.113  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.149   1.144   1.603  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.664   0.446  -0.064  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.669  -0.731  -0.910  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.602  -2.211   0.792  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.206  -1.566   0.917  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.451   1.006   2.835  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.212  -2.411   3.253  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.304  -1.602   4.499  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.522  -3.876   4.296  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.298  -3.727   2.566  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.546  -1.848   5.333  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.213  -1.273   5.348  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.843  -2.898   5.918  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.208  -3.679   3.729  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.965  -4.470   2.664  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.075  -4.690   4.410  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.368  -1.286   2.901  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.986  -1.635   0.754  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.285   0.050   3.579  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.287   2.325  -1.140  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.447   3.259   0.086  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.139   3.540  -1.622  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.716  -0.068  -2.039  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.285   0.629  -2.427  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.280   2.435  -3.668  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.795   0.857  -4.246  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.245   0.983  -2.789  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.586   5.065  -1.629  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.093   4.810  -3.267  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.683   4.301  -2.777  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.622   3.997  -1.083  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.868   2.272  -1.294  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.065   4.457  -3.414  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.353   3.493  -2.722  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.701   2.700  -4.998  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.638   1.346  -3.477  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.790   0.016  -4.928  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.410   0.839  -5.932  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.297   1.055  -6.269  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.263   4.123  -6.239  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.093   1.532  -0.464  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.203   4.308   0.224  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.392   3.708   0.567  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1                                                       
CONECT    3    4   38    2   42                                             
CONECT    4    5    3   43   44                                             
CONECT    5    6   20    4                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8   45   46                                             
CONECT    8    7    9   47   48                                             
CONECT    9    8   20   10   13                                             
CONECT   10    9   12   11                                                  
CONECT   11   10                                                            
CONECT   12   10   49                                                       
CONECT   13    9   14   50   51                                             
CONECT   14   13   15   52   53                                             
CONECT   15   17   14   18   16                                             
CONECT   16   15   54   55   56                                             
CONECT   17   15   57   58   59                                             
CONECT   18   20   15   19   60                                             
CONECT   19   18   61                                                       
CONECT   20    5    9   62   18                                             
CONECT   21   22   23   37    6                                             
CONECT   22   21   63   64   65                                             
CONECT   23   24   21   66   67                                             
CONECT   24   25   23   68   69                                             
CONECT   25   32   26   24   70                                             
CONECT   26   27   28   25   37                                             
CONECT   27   26   71   72   73                                             
CONECT   28   29   26   74   75                                             
CONECT   29   28   30   76   77                                             
CONECT   30   32   31   29   78                                             
CONECT   31   30   79                                                       
CONECT   32   34   30   25   33                                             
CONECT   33   32   80   81   82                                             
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   83                                                       
CONECT   37   21   84   38   26                                             
CONECT   38    3   37   85   86                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  180    0
END

RDKit          3D

86 90  0  0  0  0  0  0  0  0999 V2000
   -1.2112    3.8762    4.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558    3.7273    2.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8110    1.4410    2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318    0.5506    1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    0.6790    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901   -0.2073    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492   -1.2990    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -0.8806    2.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7400    0.3102    2.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129    1.2691    3.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2206   -3.1717    3.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -2.7204    3.7380 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
Duboscate	Generator

Chemical Formula

C₃₁H₄₈O₇

Average Mass

532.7180 Da

Monoisotopic Mass

532.34000 Da

IUPAC Name

(1R,5R,9S,10S,13S,15R,16R,19R,20R,21R)-9,19-dihydroxy-13-methoxy-1,8,8,16,20-pentamethylpentacyclo[13.8.0.0^{2,11}.0^{5,10}.0^{16,21}]tricos-2(11)-ene-5,20-dicarboxylic acid

Traditional Name

(1R,5R,9S,10S,13S,15R,16R,19R,20R,21R)-9,19-dihydroxy-13-methoxy-1,8,8,16,20-pentamethylpentacyclo[13.8.0.0^{2,11}.0^{5,10}.0^{16,21}]tricos-2(11)-ene-5,20-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]12C([H])([H])C([H])([H])C3=C(C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@](C(=O)O[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]43C([H])([H])[H])[C@]1([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C31H48O7/c1-27(2)13-14-31(26(36)37)12-7-19-18(23(31)24(27)33)15-17(38-6)16-21-28(19,3)10-8-20-29(21,4)11-9-22(32)30(20,5)25(34)35/h17,20-24,32-33H,7-16H2,1-6H3,(H,34,35)(H,36,37)/t17-,20-,21+,22-,23-,24+,28+,29+,30-,31-/m1/s1

InChI Key

RSQLWSCZCOIUCP-YFSRRQDFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Duboscia macrocarpa Bocq	JEOL database	Wafo, P., et al, Org. Lett. 12, 5760 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	2.87	ALOGPS
logP	3.99	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.24	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	143.06 m³·mol⁻¹	ChemAxon
Polarizability	59.34 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28288481

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50925274

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kamdem RST, Wafo P, Dawe A, Nganteng DND, Ogechukwu UB, Rasheed S, Ogechukwu OE, Makhloufi G, Ali Z, Khan IA, Choudhary MI, Janiak C, Proksch P: Bioactive chemical constituents of Duboscia macrocarpa Bocq., and X-ray diffraction study of 11beta, 12beta-epoxyfriedours-14-en-3alpha-ol. Fitoterapia. 2018 Mar;125:65-71. doi: 10.1016/j.fitote.2017.12.015. Epub 2017 Dec 19. [PubMed:29273414 ]
Wafo P, Kamdem RS, Ali Z, Anjum S, Khan SN, Begum A, Krohn K, Abegaz BM, Ngadjui BT, Choudhary MI: Duboscic acid: a potent alpha-glucosidase inhibitor with an unprecedented triterpenoidal carbon skeleton from Duboscia macrocarpa. Org Lett. 2010 Dec 17;12(24):5760-3. doi: 10.1021/ol1026552. Epub 2010 Nov 22. [PubMed:21090700 ]
Wafo, P., et al. (2010). Wafo, P., et al, Org. Lett. 12, 5760 (2010). Org. Lett..

Showing NP-Card for duboscic acid (NP0040073)

MOL for NP0040073 (duboscic acid)

3D MOL for NP0040073 (duboscic acid)

3D SDF for NP0040073 (duboscic acid)

3D-SDF for NP0040073 (duboscic acid)

PDB for NP0040073 (duboscic acid)

3D PDB for NP0040073 (duboscic acid)

SMILES for NP0040073 (duboscic acid)

INCHI for NP0040073 (duboscic acid)

Structure for NP0040073 (duboscic acid)

3D Structure for NP0040073 (duboscic acid)