NP-MRD: Showing NP-Card for desacetyleleutherobin (NP0038939)

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Record Information

Version

2.0

Created at

2021-06-20 21:29:57 UTC

Updated at

2021-06-30 00:11:59 UTC

NP-MRD ID

NP0038939

Secondary Accession Numbers

None

Natural Product Identification

Common Name

desacetyleleutherobin

Provided By

JEOL Database JEOL Logo

Description

Desacetyleleutherobin belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. desacetyleleutherobin is found in Erythropodium caribaeorum. desacetyleleutherobin was first documented in 2000 (Cinel, B., et al.). Based on a literature review very few articles have been published on Desacetyleleutherobin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123293D          

 90 94  0  0  0  0            999 V2000
   -3.3554    3.4142    3.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    2.6003    3.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3831    1.3903    3.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2789    2.4757    1.6490 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8073    3.9162    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557    2.5620    1.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1386    1.7916    0.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    1.8668   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    1.9272   -2.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9158    1.9371   -1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353    1.9382   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2151    1.8522   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7223    1.8413   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1952    0.3275    0.1129 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3276   -2.4142   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 90 94  0  0  0  0  0  0  0  0999 V2000
   -3.3554    3.4142    3.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123293D          

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M  END
> <DATABASE_ID>
NP0038939

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])O[C@@]([H])(OC([H])([H])C2=C([H])/[C@@]3([H])[C@]([H])(C(=C([H])C([H])([H])[C@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])N(C([H])=N3)C([H])([H])[H])[C@]3(O[C@]\2(OC([H])([H])[H])C([H])=C3[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H46N2O9/c1-19(2)23-9-7-20(3)24-14-27(43-28(37)10-8-22-15-35(5)18-34-22)32(4)11-12-33(40-6,44-32)21(13-25(23)24)16-41-31-30(39)29(38)26(36)17-42-31/h7-8,10-13,15,18-19,23-27,29-31,36,38-39H,9,14,16-17H2,1-6H3/b10-8+,21-13-/t23-,24+,25-,26-,27+,29-,30+,31-,32+,33-/m1/s1

> <INCHI_KEY>
NFDRTHOLSNXDNN-PVKBMYMFSA-N

> <FORMULA>
C33H46N2O9

> <MOLECULAR_WEIGHT>
614.736

> <EXACT_MASS>
614.320331069

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.29084701375771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5-dimethyl-8-(propan-2-yl)-11-({[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-15-oxatricyclo[10.2.1.0^{4,9}]pentadeca-5,10,13-trien-2-yl (2E)-3-(1-methyl-1H-imidazol-4-yl)prop-2-enoate

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.331291130999996

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.403208441588248

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246219776664288

> <JCHEM_PKA_STRONGEST_BASIC>
5.946668290911063

> <JCHEM_POLAR_SURFACE_AREA>
141.73000000000002

> <JCHEM_REFRACTIVITY>
164.9017

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,8R,9S,10Z,12R)-8-isopropyl-12-methoxy-1,5-dimethyl-11-({[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-15-oxatricyclo[10.2.1.0^{4,9}]pentadeca-5,10,13-trien-2-yl (2E)-3-(1-methylimidazol-4-yl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 94  0  0  0  0  0  0  0  0999 V2000
   -3.3554    3.4142    3.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    2.6003    3.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323    1.7900    2.8538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3831    1.3903    3.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    1.7488    2.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789    2.4757    1.6490 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8073    3.9162    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557    2.5620    1.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    1.7870    0.3131 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1386    1.7916    0.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    1.8668   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    1.9272   -2.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391    1.8589   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    1.9371   -1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353    1.9382   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2151    1.8522   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4518    1.8983   -1.4894 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7223    1.8413   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    2.0082   -2.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022    2.0347   -3.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    0.3275    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    0.1984   -0.8178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3060   -1.2211   -1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -2.1363   -1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464   -1.6344   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880   -0.7958   -1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322    0.6972   -1.2323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3449    1.5488   -2.5379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6496    1.6312   -3.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806    2.9858   -2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    0.8209   -0.2139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7263    0.1978    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439    0.5818    2.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -0.2775    3.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -1.1057    4.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993   -2.2052    3.2885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6972   -3.1072    3.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -4.2144    2.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -5.0465    2.9359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8009   -6.0928    2.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054   -4.1602    3.2532 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6437   -3.7937    2.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311   -2.9092    4.0176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8315   -3.2797    5.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    3.9208    3.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433    2.8174    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757    4.1814    2.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    0.8776    4.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225    1.5697    3.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    4.4867    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016    3.9569    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    4.4446    2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    2.4089   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425    1.7871    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    2.0074   -2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0764    1.7649    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2510    2.7809   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5613    1.7029    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2914    0.9990   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1016    2.0644   -3.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256   -0.2278   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228   -0.1777    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875    0.7739   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -3.0655   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -1.6483   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   -2.4142   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968   -2.6429   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274   -1.2363   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3512   -0.9090   -2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365    1.0821   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914    1.0725   -3.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4624    2.0512   -2.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198    2.2710   -4.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9699    0.6544   -3.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864    3.5833   -3.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548    3.0124   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336    3.4801   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956    1.8873   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -0.7289    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -0.8920    3.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    0.3633    4.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548   -1.8414    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200   -4.8392    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -3.8631    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -5.4988    3.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379   -6.7277    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -4.7393    3.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -4.6352    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -2.2077    4.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067   -2.5461    5.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 43 36  1  0
 22 21  1  0
 21  9  1  0
 36 37  1  0
 27 28  1  0
 37 38  1  0
 31 78  1  1
  6  8  1  0
 22 63  1  6
  8  3  1  0
  3  2  1  1
  3  4  1  0
  6  7  1  1
  4  5  2  0
 23 24  1  0
 38 39  1  0
 33 34  1  0
 34 35  1  0
  3 33  1  0
  9 10  1  0
 39 41  1  0
 28 29  1  0
  6  9  1  0
 28 30  1  0
 39 40  1  0
 10 11  1  0
 33 32  2  0
 11 12  2  0
 11 13  1  0
 32 31  1  0
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 31 22  1  0
 14 15  1  0
 15 16  2  0
 43 44  1  0
  5  6  1  0
 16 17  1  0
 17 19  1  0
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 17 18  1  0
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  2  1  1  0
 41 42  1  0
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 42 88  1  0
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 39 85  1  1
 36 82  1  6
 43 89  1  1
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 26 68  1  0
 26 69  1  0
 27 70  1  1
 21 61  1  0
 21 62  1  0
 28 71  1  6
  7 50  1  0
  7 51  1  0
  7 52  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 34 80  1  0
 34 81  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 13 54  1  0
 14 55  1  0
 16 56  1  0
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  1 45  1  0
  1 46  1  0
  1 47  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.355   3.414   3.113  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.384   2.600   3.756  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.632   1.790   2.854  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.383   1.390   3.569  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.699   1.749   2.882  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.279   2.476   1.649  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.807   3.916   1.695  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.156   2.562   1.739  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.686   1.787   0.313  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.139   1.792   0.244  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.672   1.867  -1.001  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.057   1.927  -2.052  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.139   1.859  -0.862  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.916   1.937  -1.953  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.335   1.938  -1.964  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.215   1.852  -0.909  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.452   1.898  -1.489  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.722   1.841  -0.814  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.278   2.008  -2.839  0.00  0.00           C+0
HETATM   20  N   UNK     0       7.002   2.035  -3.155  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.195   0.328   0.113  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.046   0.198  -0.818  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.306  -1.221  -1.341  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.132  -2.136  -1.565  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.546  -1.634  -1.665  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.788  -0.796  -1.563  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.532   0.697  -1.232  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.345   1.549  -2.538  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.650   1.631  -3.349  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.881   2.986  -2.262  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.346   0.821  -0.214  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.726   0.198   1.129  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.444   0.582   2.398  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.998  -0.278   3.526  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.998  -1.106   4.119  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.599  -2.205   3.289  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.697  -3.107   3.112  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.331  -4.214   2.293  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.218  -5.046   2.936  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.801  -6.093   2.049  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.005  -4.160   3.253  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.644  -3.794   2.026  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.431  -2.909   4.018  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.832  -3.280   5.351  0.00  0.00           O+0
HETATM   45  H   UNK     0      -3.937   3.921   3.889  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.043   2.817   2.507  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.876   4.181   2.498  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.375   0.878   4.519  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.722   1.570   3.175  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.446   4.487   0.831  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.902   3.957   1.704  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.439   4.445   2.583  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.289   2.409  -0.501  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.543   1.787   0.139  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.446   2.007  -2.933  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.076   1.765   0.159  0.00  0.00           H+0
HETATM   57  H   UNK     0      10.251   2.781  -0.993  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.561   1.703   0.258  0.00  0.00           H+0
HETATM   59  H   UNK     0      10.291   0.999  -1.216  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.102   2.064  -3.539  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.026  -0.228  -0.338  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.023  -0.178   1.067  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.788   0.774  -1.718  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.423  -3.066  -2.067  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.617  -1.648  -2.197  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.328  -2.414  -0.612  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.697  -2.643  -2.046  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.427  -1.236  -0.788  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.351  -0.909  -2.493  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.436   1.082  -0.738  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.591   1.073  -3.177  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.462   2.051  -2.747  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.520   2.271  -4.229  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.970   0.654  -3.719  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.886   3.583  -3.180  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.855   3.012  -1.883  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.534   3.480  -1.535  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.196   1.887  -0.061  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.292  -0.729   1.035  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.847  -0.892   3.200  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.401   0.363   4.318  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.255  -1.841   2.315  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.220  -4.839   2.152  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.047  -3.863   1.292  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.583  -5.499   3.866  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.538  -6.728   1.992  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.721  -4.739   3.835  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.718  -4.635   1.528  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.405  -2.208   4.118  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.407  -2.546   5.650  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    1                                                       
CONECT    3    8    2    4   33                                             
CONECT    4    3    5   48                                                  
CONECT    5    4    6   49                                                  
CONECT    6    8    7    9    5                                             
CONECT    7    6   50   51   52                                             
CONECT    8    6    3                                                       
CONECT    9   21   10    6   53                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   54                                                  
CONECT   14   13   15   55                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   56                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   57   58   59                                             
CONECT   19   17   20   60                                                  
CONECT   20   19   15                                                       
CONECT   21   22    9   61   62                                             
CONECT   22   23   21   63   31                                             
CONECT   23   22   25   24                                                  
CONECT   24   23   64   65   66                                             
CONECT   25   23   26   67                                                  
CONECT   26   25   27   68   69                                             
CONECT   27   26   28   31   70                                             
CONECT   28   27   29   30   71                                             
CONECT   29   28   72   73   74                                             
CONECT   30   28   75   76   77                                             
CONECT   31   78   32   22   27                                             
CONECT   32   33   31   79                                                  
CONECT   33   34    3   32                                                  
CONECT   34   33   35   80   81                                             
CONECT   35   34   36                                                       
CONECT   36   43   37   35   82                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   83   84                                             
CONECT   39   38   41   40   85                                             
CONECT   40   39   86                                                       
CONECT   41   39   43   42   87                                             
CONECT   42   41   88                                                       
CONECT   43   36   44   41   89                                             
CONECT   44   43   90                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    9                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   36                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   40                                                            
CONECT   87   41                                                            
CONECT   88   42                                                            
CONECT   89   43                                                            
CONECT   90   44                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  188    0
END

RDKit          3D

90 94  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₆N₂O₉

Average Mass

614.7360 Da

Monoisotopic Mass

614.32033 Da

IUPAC Name

(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5-dimethyl-8-(propan-2-yl)-11-({[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-15-oxatricyclo[10.2.1.0^{4,9}]pentadeca-5,10,13-trien-2-yl (2E)-3-(1-methyl-1H-imidazol-4-yl)prop-2-enoate

Traditional Name

(1S,2S,4R,8R,9S,10Z,12R)-8-isopropyl-12-methoxy-1,5-dimethyl-11-({[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-15-oxatricyclo[10.2.1.0^{4,9}]pentadeca-5,10,13-trien-2-yl (2E)-3-(1-methylimidazol-4-yl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])O[C@@]([H])(OC([H])([H])C2=C([H])/[C@@]3([H])[C@]([H])(C(=C([H])C([H])([H])[C@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])N(C([H])=N3)C([H])([H])[H])[C@]3(O[C@]\2(OC([H])([H])[H])C([H])=C3[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C33H46N2O9/c1-19(2)23-9-7-20(3)24-14-27(43-28(37)10-8-22-15-35(5)18-34-22)32(4)11-12-33(40-6,44-32)21(13-25(23)24)16-41-31-30(39)29(38)26(36)17-42-31/h7-8,10-13,15,18-19,23-27,29-31,36,38-39H,9,14,16-17H2,1-6H3/b10-8+,21-13-/t23-,24+,25-,26-,27+,29-,30+,31-,32+,33-/m1/s1

InChI Key

NFDRTHOLSNXDNN-PVKBMYMFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Erythropodium caribaeorum	JEOL database	Cinel, B., et al, Org. Lett. 2, 257 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Glycosyl compound
O-glycosyl compound
Imidazolyl carboxylic acid derivative
Fatty acid ester
Ketal
Monosaccharide
N-substituted imidazole
Oxane
Fatty acyl
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Azole
Dihydrofuran
Imidazole
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Azacycle
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Acetal
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.35	ALOGPS
logP	3.33	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	5.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	141.73 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	164.9 m³·mol⁻¹	ChemAxon
Polarizability	66.29 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101033850

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cinel, B., et al. (2000). Cinel, B., et al, Org. Lett. 2, 257 (2000). Org. Lett..

Showing NP-Card for desacetyleleutherobin (NP0038939)

MOL for NP0038939 (desacetyleleutherobin)

3D MOL for NP0038939 (desacetyleleutherobin)

3D SDF for NP0038939 (desacetyleleutherobin)

3D-SDF for NP0038939 (desacetyleleutherobin)

PDB for NP0038939 (desacetyleleutherobin)

3D PDB for NP0038939 (desacetyleleutherobin)

SMILES for NP0038939 (desacetyleleutherobin)

INCHI for NP0038939 (desacetyleleutherobin)

Structure for NP0038939 (desacetyleleutherobin)

3D Structure for NP0038939 (desacetyleleutherobin)