NP-MRD: Showing NP-Card for Isolasalocid A (NP0062015)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 06:42:02 UTC

Updated at

2022-04-28 06:42:02 UTC

NP-MRD ID

NP0062015

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isolasalocid A

Description

Isolasalocid A belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Isolasalocid A is found in Streptomyces lasaliensis. Based on a literature review very few articles have been published on Isolasalocid A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208422D          

 42 44  0  0  1  0            999 V2000
    0.4275    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    0.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2081    0.3573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0182    0.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5583   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -0.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    0.0454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9086   -0.5782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7305   -0.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0515   -1.2678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7738   -0.8692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8759   -0.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860    0.1054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0846   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5208   -1.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    0.9280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8809    1.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3058    1.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3577    0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1084    0.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4278   -1.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215   -1.3817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9615   -1.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1734   -2.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    3.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827    2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  6  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 20 26  1  1  0  0  0
 26 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  6  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
 11 35  1  6  0  0  0
 10 36  1  1  0  0  0
  9 37  1  1  0  0  0
  4 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  3 41  1  0  0  0  0
  2 42  1  0  0  0  0
M  END

     RDKit          3D

 96 98  0  0  0  0  0  0  0  0999 V2000
   -1.6648   -2.6975   -2.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -2.9234   -1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325   -1.7075   -0.7535 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5070   -0.9619   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    0.2041   -1.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -1.3957   -1.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1405   -2.3782   -2.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097   -0.2234   -1.4667 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6431    0.6073   -0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151   -0.4292   -1.4619 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8488   -1.2122   -2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -1.0502   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672   -1.2862    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9463   -0.1309    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.2706   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5614    1.3773   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863    2.1097    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4563    3.3232    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7911    1.7489    1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9012    2.5626    2.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704    0.6237    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2187    0.2526    2.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651   -0.7412    2.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    0.9774    3.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -0.7611   -0.5048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7588   -1.4797    0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642   -0.7761    1.3195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1720   -1.7575    2.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319   -2.8994    2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681   -0.3204    1.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2032    0.3526    2.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4213    0.9742    1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0401    1.0823    0.2161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9738    0.2286   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4177    0.5720   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9867    2.5217   -0.1737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2515    3.2921   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    3.2144    0.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7735    0.5106    0.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834    0.3243    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    0.4381    0.2760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6919    1.7506   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -1.8316   -3.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -3.5864   -3.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747   -2.6468   -2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -3.7093   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -3.4456   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290   -2.0700    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -1.9199   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -3.2906   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412   -1.9547   -3.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -2.7680   -2.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    0.4397   -2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    1.4713   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    0.5785   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -2.2918   -2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -0.7255   -3.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687   -1.0115   -2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162   -2.0312    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534   -0.3813    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840   -1.8930   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1800   -1.9776    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7685   -0.3071   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1701    1.6506   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4606    3.0938    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5558    3.6653    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9735    4.1701    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    2.5992    3.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100    1.4223    4.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042   -0.4388   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864   -1.2135    3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -2.1068    2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -3.7777    2.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013   -3.1920    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309   -2.6634    2.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1802   -1.2474    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5910    1.1805    2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5355   -0.3524    3.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3086    0.2981    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6406    1.9798    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8591   -0.8169   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6266    0.1215   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7914    0.9716   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6747    1.2074    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0605   -0.3523   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5757    2.5830   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9894    3.1287   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9520    4.3830   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6886    3.2919    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452    3.5661    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6427    1.3046    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287    0.0167    2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426    0.4448    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391    1.6348   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111    2.3901   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476    2.2226    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 28 29  1  0
 27 40  1  0
 40 41  1  0
 41 42  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 34 35  1  0
 33 39  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 24  1  0
 22 23  2  0
 41 25  1  0
 39 30  1  0
 21 14  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  1
 25 70  1  6
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  1
 42 94  1  0
 42 95  1  0
 42 96  1  0
 30 76  1  6
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  6
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
  6 49  1  1
  7 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  6
  9 54  1  0
 10 55  1  1
 11 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 15 63  1  0
 16 64  1  0
 18 65  1  0
 18 66  1  0
 18 67  1  0
 20 68  1  0
 24 69  1  0
M  END


  Mrv1652304282208422D          

 42 44  0  0  1  0            999 V2000
    0.4275    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    0.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2081    0.3573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0182    0.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5583   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -0.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    0.0454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9086   -0.5782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7305   -0.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0515   -1.2678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7738   -0.8692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8759   -0.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860    0.1054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0846   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5208   -1.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    0.9280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8809    1.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3058    1.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3577    0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1084    0.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4278   -1.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215   -1.3817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9615   -1.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1734   -2.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    3.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827    2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  6  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 20 26  1  1  0  0  0
 26 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  6  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
 11 35  1  6  0  0  0
 10 36  1  1  0  0  0
  9 37  1  1  0  0  0
  4 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  3 41  1  0  0  0  0
  2 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062015

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]1CC[C@](CC)(O1)[C@@H](C)O)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCC1=CC=C(C)C(O)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(10-2,41-26)23(8)35)30(38)22(7)28(36)19(4)12-14-24-15-13-20(5)29(37)27(24)32(39)40/h13,15,19,21-23,25-26,28,31,35-37H,9-12,14,16-18H2,1-8H3,(H,39,40)/t19-,21+,22+,23-,25+,26-,28+,31+,33+,34+/m1/s1

> <INCHI_KEY>
XZJLJFYPIJKWCY-ANXQGEBNSA-N

> <FORMULA>
C34H54O8

> <MOLECULAR_WEIGHT>
590.798

> <EXACT_MASS>
590.381868699

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
66.84620309555172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(3R,4S,5S,7R)-7-[(2S,2'R,4S,5S,5'S)-2,5'-diethyl-5'-[(1R)-1-hydroxyethyl]-4-methyl-[2,2'-bioxolane]-5-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
7.665259109333331

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.721938826522582

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6407442352090986

> <JCHEM_PKA_STRONGEST_BASIC>
-3.00171022442235

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
162.8023000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(3R,4S,5S,7R)-7-[(2S,2'R,4S,5S,5'S)-2,5'-diethyl-5'-[(1R)-1-hydroxyethyl]-4-methyl-[2,2'-bioxolane]-5-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       0.798   0.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.210   1.831   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.294   3.286   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.806   3.577   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.814   2.413   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   0.958   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.327   2.704   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.847   1.831   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.855   0.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.367   0.958   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.376  -0.206   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.871  -1.661   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.888   0.085   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.896  -1.079   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.430  -0.948   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.029  -2.367   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.378  -1.623   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.568  -0.094   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      18.081   0.197   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.825  -1.152   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.772  -2.276   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.965   1.732   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.578   2.400   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      19.238   2.600   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      19.334   1.091   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.736   0.452   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.865  -3.375   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.547  -2.579   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.128  -3.178   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.910  -3.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.257  -5.024   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.392   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.904   1.831   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.871   2.413   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.351  -0.788   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.351   3.286   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.310   5.032   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.822   5.323   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.302   6.197   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.714   4.450   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.722   1.540   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   42                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5   38                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   37                                                  
CONECT   10    9   11   36                                                  
CONECT   11   10   12   35                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   33                                                  
CONECT   15   14   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   28   31                                             
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23   26                                             
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   27                                                       
CONECT   27   26                                                            
CONECT   28   17   29                                                       
CONECT   29   28   15   30                                                  
CONECT   30   29                                                            
CONECT   31   17   32                                                       
CONECT   32   31                                                            
CONECT   33   14   34                                                       
CONECT   34   33                                                            
CONECT   35   11                                                            
CONECT   36   10                                                            
CONECT   37    9                                                            
CONECT   38    4   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    3                                                            
CONECT   42    2                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₄O₈

Average Mass

590.7980 Da

Monoisotopic Mass

590.38187 Da

IUPAC Name

6-[(3R,4S,5S,7R)-7-[(2S,2'R,4S,5S,5'S)-2,5'-diethyl-5'-[(1R)-1-hydroxyethyl]-4-methyl-[2,2'-bioxolane]-5-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid

Traditional Name

6-[(3R,4S,5S,7R)-7-[(2S,2'R,4S,5S,5'S)-2,5'-diethyl-5'-[(1R)-1-hydroxyethyl]-4-methyl-[2,2'-bioxolane]-5-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]1CC[C@](CC)(O1)[C@@H](C)O)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCC1=CC=C(C)C(O)=C1C(O)=O

InChI Identifier

InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(10-2,41-26)23(8)35)30(38)22(7)28(36)19(4)12-14-24-15-13-20(5)29(37)27(24)32(39)40/h13,15,19,21-23,25-26,28,31,35-37H,9-12,14,16-18H2,1-8H3,(H,39,40)/t19-,21+,22+,23-,25+,26-,28+,31+,33+,34+/m1/s1

InChI Key

XZJLJFYPIJKWCY-ANXQGEBNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces lasaliensis	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Hydroxybenzoic acid
Salicylic acid
Salicylic acid or derivatives
Fatty alcohol
Benzoic acid or derivatives
Benzoic acid
Benzoyl
O-cresol
1-hydroxy-4-unsubstituted benzenoid
Toluene
Phenol
Monocyclic benzene moiety
Fatty acyl
Beta-hydroxy ketone
Benzenoid
Vinylogous acid
Oxolane
Ketone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Monocarboxylic acid or derivatives
Ether
Aldehyde
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.73	ALOGPS
logP	7.67	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	2.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	162.8 m³·mol⁻¹	ChemAxon
Polarizability	66.85 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018000

Chemspider ID

2304771

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3041502

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isolasalocid A (NP0062015)

MOL for NP0062015 (Isolasalocid A)

3D MOL for NP0062015 (Isolasalocid A)

3D SDF for NP0062015 (Isolasalocid A)

3D-SDF for NP0062015 (Isolasalocid A)

PDB for NP0062015 (Isolasalocid A)

3D PDB for NP0062015 (Isolasalocid A)

SMILES for NP0062015 (Isolasalocid A)

INCHI for NP0062015 (Isolasalocid A)

Structure for NP0062015 (Isolasalocid A)

3D Structure for NP0062015 (Isolasalocid A)