NP-MRD: Showing NP-Card for gnidiglaucin (NP0035680)

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Record Information

Version

2.0

Created at

2021-06-20 19:03:30 UTC

Updated at

2021-06-30 00:06:50 UTC

NP-MRD ID

NP0035680

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gnidiglaucin

Provided By

JEOL Database JEOL Logo

Description

gnidiglaucin is found in Pimelea elongata. gnidiglaucin was first documented in 2010 (Hayes, P. Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121033D          

 88 93  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -2.5162   -2.6031    3.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687   -4.7650    2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348   -5.0965    2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767   -3.7221    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -1.4221   -3.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -2.3315   -2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -3.6261   -3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108   -6.9975   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -6.0189   -2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -6.5235   -2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082   -5.6587    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -6.1983   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644   -4.1126   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965   -2.3829    4.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -4.1273    4.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020   -2.9894    3.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -1.6267    2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -3.2396    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366   -0.9271   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    0.0866    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    1.2549    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    1.1320    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -0.3325   -2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    3.2427   -1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701    3.5131   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711    3.7437   -2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 38  1  0
 38 36  1  0
 26 33  1  0
 41 40  1  0
  7  8  1  0
 40 42  2  0
 12 13  1  0
 40 39  1  0
 33 32  1  0
 32 30  2  0
 30 28  1  0
 28 26  1  0
  9 10  1  0
 28 29  2  0
  5  6  1  0
 30 31  1  0
 17  4  1  0
  4  2  1  6
 33 34  1  0
 13 14  1  0
 18 19  1  0
  2  1  2  3
 26 24  1  0
  2  3  1  0
 14 15  1  0
 21 22  1  6
 19 21  1  0
 22 23  1  0
 24 21  1  0
 18 68  1  6
 34 18  1  0
 26 27  1  6
 10 11  1  0
 36 37  1  0
  4  5  1  0
  6  7  1  1
 34 35  1  1
  8  9  1  0
 33 80  1  1
 11 12  1  0
 21 20  1  0
 19 20  1  0
 34 36  1  0
 24 25  1  0
 18 17  1  0
 17 16  1  0
 16  6  1  0
 35  6  1  0
 38 39  1  0
  7 48  1  0
  7 49  1  0
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 12 58  1  0
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 13 60  1  0
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 14 62  1  0
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 15 64  1  0
 15 65  1  0
 15 66  1  0
 41 86  1  0
 41 87  1  0
 41 88  1  0
 19 69  1  6
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 38 85  1  6
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 31 76  1  0
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 31 78  1  0
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 27 75  1  0
 37 82  1  0
 37 83  1  0
 37 84  1  0
 25 74  1  0
M  END


  Mrv1652306202121033D          

 88 93  0  0  0  0            999 V2000
   -1.5933    2.1908   -4.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.1689   -3.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    0.8454   -4.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    0.2950   -2.6095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5267    0.8186   -1.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -0.2993   -1.1901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6489    0.1436   -0.6300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5146    1.0660    0.5873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8375    1.3085    1.3218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5218    0.0585    1.8904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6135   -0.7868    2.7883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3555   -2.0034    3.3452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5087   -2.8447    4.3061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2089   -3.4139    3.7297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4156   -4.2987    2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077   -1.0887   -2.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -1.1407   -2.8648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4465   -2.2169   -2.0297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1064   -3.5571   -2.2720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8693   -4.1454   -1.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046   -4.8956   -1.6434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0687   -6.1462   -2.4055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0267   -6.4538   -3.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3614   -5.9471   -1.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9476   -3.3298   -0.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370   -4.1429    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938   -5.0925    1.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -3.1617    2.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -3.1651    3.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -2.3882    1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833   -2.7588    0.4802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3461   -1.6371   -0.5747 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7444   -0.4756   -0.5804 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6191    0.5478    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3157    1.5809   -1.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614    1.7111   -1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527    3.1494   -1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    0.7971   -2.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2601    1.0177   -4.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4553    1.2549    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 38  1  0  0  0  0
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 17  4  1  0  0  0  0
  4  2  1  6  0  0  0
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 13 14  1  0  0  0  0
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  2  1  2  3  0  0  0
 26 24  1  0  0  0  0
  2  3  1  0  0  0  0
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 34 18  1  0  0  0  0
 26 27  1  6  0  0  0
 10 11  1  0  0  0  0
 36 37  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  1  0  0  0
 34 35  1  1  0  0  0
  8  9  1  0  0  0  0
 33 80  1  1  0  0  0
 11 12  1  0  0  0  0
 21 20  1  0  0  0  0
 19 20  1  0  0  0  0
 34 36  1  0  0  0  0
 24 25  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16  6  1  0  0  0  0
 35  6  1  0  0  0  0
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  7 49  1  0  0  0  0
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 41 86  1  0  0  0  0
 41 87  1  0  0  0  0
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 19 69  1  6  0  0  0
 24 73  1  1  0  0  0
 38 85  1  6  0  0  0
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 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 17 67  1  6  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
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 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 23 72  1  0  0  0  0
 27 75  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 25 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035680

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]12O[C@@]1([H])[C@@]1([H])[C@@]3([H])O[C@@]4(O[C@@]3(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1(O4)[C@]1([H])C([H])=C(C(=O)[C@@]1(O[H])[C@]2([H])O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h15,19,21-22,24-27,33,36-37H,2,7-14,16H2,1,3-6H3/t19-,21-,22+,24+,25+,26-,27-,28+,29-,30-,31+,32+/m1/s1

> <INCHI_KEY>
FAKPLBUBGOEYBA-XECSHUHISA-N

> <FORMULA>
C32H46O10

> <MOLECULAR_WEIGHT>
590.71

> <EXACT_MASS>
590.309097681

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
62.6227154528464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl acetate

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.991669569999999

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.32789039752555

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.646366029755379

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1497130842731167

> <JCHEM_POLAR_SURFACE_AREA>
144.28

> <JCHEM_REFRACTIVITY>
149.5359

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 93  0  0  0  0  0  0  0  0999 V2000
   -1.5933    2.1908   -4.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
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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      -1.593   2.191  -4.005  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.727   1.169  -3.869  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.224   0.845  -4.995  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.637   0.295  -2.610  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.527   0.819  -1.595  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.299  -0.299  -1.190  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.649   0.144  -0.630  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.515   1.066   0.587  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.838   1.309   1.322  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.522   0.059   1.890  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.614  -0.787   2.788  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.356  -2.003   3.345  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.509  -2.845   4.306  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.209  -3.414   3.730  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.416  -4.299   2.510  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.508  -1.089  -2.351  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.172  -1.141  -2.865  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.447  -2.217  -2.030  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.106  -3.557  -2.272  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.869  -4.145  -1.225  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.705  -4.896  -1.643  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.069  -6.146  -2.406  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.027  -6.454  -3.325  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.297  -5.098  -0.521  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.361  -5.947  -1.015  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.937  -3.823   0.044  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.948  -3.330  -0.841  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.637  -4.143   1.354  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.394  -5.093   1.517  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.310  -3.162   2.400  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.924  -3.165   3.743  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.352  -2.388   1.879  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.083  -2.759   0.480  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.346  -1.637  -0.575  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.624  -1.067  -0.186  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.744  -0.476  -0.580  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.619   0.548   0.569  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.781   0.242  -1.977  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.316   1.581  -1.857  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.661   1.711  -1.992  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.053   3.149  -1.849  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.446   0.797  -2.201  0.00  0.00           O+0
HETATM   43  H   UNK     0      -1.632   2.795  -4.906  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.290   2.460  -3.216  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.260   1.018  -4.689  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.123  -0.198  -5.307  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.039   1.466  -5.878  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.224   0.662  -1.408  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.216  -0.756  -0.368  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.776   0.671   1.294  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.122   2.035   0.255  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.647   2.007   2.146  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.538   1.813   0.645  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.908  -0.558   1.071  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.399   0.381   2.465  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.749  -1.131   2.213  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.237  -0.172   3.614  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.714  -2.629   2.520  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.248  -1.664   3.885  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.260  -2.236   5.185  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.126  -3.675   4.672  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.718  -4.007   4.511  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.516  -2.603   3.480  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.469  -4.765   2.220  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.135  -5.096   2.720  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.777  -3.722   1.654  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.207  -1.422  -3.922  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.557  -2.332  -2.454  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.499  -3.626  -3.284  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.211  -6.997  -1.731  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.993  -6.019  -2.979  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.784  -6.524  -2.779  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.208  -5.659   0.277  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.897  -6.198  -0.229  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.464  -4.113  -1.123  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.496  -2.383   4.378  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.762  -4.127   4.239  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.002  -2.989   3.672  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.166  -1.627   2.450  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.048  -3.240   0.692  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.737  -0.927  -0.461  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.660   0.087   1.552  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.455   1.255   0.554  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.302   1.132   0.516  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.424  -0.333  -2.657  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.137   3.243  -1.958  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.770   3.513  -0.858  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.571   3.744  -2.630  0.00  0.00           H+0
CONECT    1    2   43   44                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   45   46   47                                             
CONECT    4   38   17    2    5                                             
CONECT    5    6    4                                                       
CONECT    6    5    7   16   35                                             
CONECT    7    8    6   48   49                                             
CONECT    8    7    9   50   51                                             
CONECT    9   10    8   52   53                                             
CONECT   10    9   11   54   55                                             
CONECT   11   10   12   56   57                                             
CONECT   12   13   11   58   59                                             
CONECT   13   12   14   60   61                                             
CONECT   14   13   15   62   63                                             
CONECT   15   14   64   65   66                                             
CONECT   16   17    6                                                       
CONECT   17    4   18   16   67                                             
CONECT   18   19   68   34   17                                             
CONECT   19   18   21   20   69                                             
CONECT   20   21   19                                                       
CONECT   21   22   19   24   20                                             
CONECT   22   21   23   70   71                                             
CONECT   23   22   72                                                       
CONECT   24   26   21   25   73                                             
CONECT   25   24   74                                                       
CONECT   26   33   28   24   27                                             
CONECT   27   26   75                                                       
CONECT   28   30   26   29                                                  
CONECT   29   28                                                            
CONECT   30   32   28   31                                                  
CONECT   31   30   76   77   78                                             
CONECT   32   33   30   79                                                  
CONECT   33   26   32   34   80                                             
CONECT   34   33   18   35   36                                             
CONECT   35   34    6                                                       
CONECT   36   38   37   34   81                                             
CONECT   37   36   82   83   84                                             
CONECT   38    4   36   39   85                                             
CONECT   39   40   38                                                       
CONECT   40   41   42   39                                                  
CONECT   41   40   86   87   88                                             
CONECT   42   40                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   27                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   41                                                            
CONECT   87   41                                                            
CONECT   88   41                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  186    0
END

RDKit          3D

88 93  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₆O₁₀

Average Mass

590.7100 Da

Monoisotopic Mass

590.30910 Da

IUPAC Name

(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]12O[C@@]1([H])[C@@]1([H])[C@@]3([H])O[C@@]4(O[C@@]3(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1(O4)[C@]1([H])C([H])=C(C(=O)[C@@]1(O[H])[C@]2([H])O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H46O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h15,19,21-22,24-27,33,36-37H,2,7-14,16H2,1,3-6H3/t19-,21-,22+,24+,25+,26-,27-,28+,29-,30-,31+,32+/m1/s1

InChI Key

FAKPLBUBGOEYBA-XECSHUHISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 750 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 750 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Pimelea elongata	JEOL database	Hayes, P. Y., et al, J. Nat. Prod. 73, 1907 (2010)

Chemical Taxonomy

Classification

Not classified

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	3.13	ALOGPS
logP	3.99	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	144.28 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	149.54 m³·mol⁻¹	ChemAxon
Polarizability	62.62 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Hayes, P. Y., et al. (2010). Hayes, P. Y., et al, J. Nat. Prod. 73, 1907 (2010). J. Nat. Prod..

Showing NP-Card for gnidiglaucin (NP0035680)

MOL for NP0035680 (gnidiglaucin)

3D MOL for NP0035680 (gnidiglaucin)

3D SDF for NP0035680 (gnidiglaucin)

3D-SDF for NP0035680 (gnidiglaucin)

PDB for NP0035680 (gnidiglaucin)

3D PDB for NP0035680 (gnidiglaucin)

SMILES for NP0035680 (gnidiglaucin)

INCHI for NP0035680 (gnidiglaucin)

Structure for NP0035680 (gnidiglaucin)

3D Structure for NP0035680 (gnidiglaucin)