NP-MRD: Showing NP-Card for 7,8-dideoxy-6-oxo-griseorhodin C pentaacetate (NP0023524)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 08:35:50 UTC

Updated at

2021-07-15 17:41:59 UTC

NP-MRD ID

NP0023524

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,8-dideoxy-6-oxo-griseorhodin C pentaacetate

Provided By

NPAtlas

Description

7,8-dideoxy-6-oxo-griseorhodin C pentaacetate is found in Actinoplanes ianthinogenes. Based on a literature review very few articles have been published on 7,8-dideoxy-6-oxo-griseorhodin C pentaacetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108193D          

 79 84  0  0  0  0            999 V2000
   -7.2414    1.3517   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815    0.7051   -0.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737   -0.0188   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943   -1.4002   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -2.2125   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -3.5820   -0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939   -4.0481   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578   -5.4702   -2.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152   -3.1646   -2.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -1.6555   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -2.4600    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060   -3.8504   -0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -4.5626    1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -6.0131    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -3.9251    2.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -1.9340    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -0.6182    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428    0.2368    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    1.5723    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452    2.2240    1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038    3.7484    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    1.7377    2.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -0.2786    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923    0.4805    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    1.8613    0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    2.7089   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    4.1564   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    2.0964   -2.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.2523    0.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597   -1.4275    1.0402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1034   -1.4082    2.5236 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4098    0.0903    2.7873 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2781    0.5775    1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    1.8525    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.3523    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134    3.6029    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580    4.0798    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    5.4292    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    3.3402   -1.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920    2.1511   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    1.4598   -2.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    1.6179   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730    0.3780   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740   -0.3330   -1.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790   -0.4866   -2.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -1.3644   -3.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.1762   -3.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -0.0760    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314   -1.3526    0.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.5050    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -3.7492    0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186    1.4686   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1536    0.8597   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1619    2.4341   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461   -1.8440   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820   -5.7723   -2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   -6.1512   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479   -5.6906   -3.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581   -6.2322    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -6.4543    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -6.5323    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    4.1975    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760    3.9426    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    4.0849    2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    4.5633   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    4.4731   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499    4.6357   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886   -1.6630    3.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644   -2.0525    2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    0.5702    2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.1652    3.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.4393    2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    4.2139    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    6.1520    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0914    5.7542   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7119    5.4050    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670   -2.2474   -3.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429   -0.8504   -4.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516   -1.7074   -3.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 17 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 43 48  2  0  0  0  0
 48 49  1  0  0  0  0
 30 50  1  0  0  0  0
 50 51  2  0  0  0  0
 24  3  1  0  0  0  0
 49 30  1  0  0  0  0
 23 10  1  0  0  0  0
 48 33  1  0  0  0  0
 50 16  1  0  0  0  0
 42 35  2  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  4 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 34 72  1  0  0  0  0
 36 73  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 46 77  1  0  0  0  0
 46 78  1  0  0  0  0
 46 79  1  0  0  0  0
M  END

     RDKit          3D

 79 84  0  0  0  0  0  0  0  0999 V2000
   -7.2414    1.3517   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815    0.7051   -0.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737   -0.0188   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943   -1.4002   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -2.2125   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -3.5820   -0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939   -4.0481   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578   -5.4702   -2.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152   -3.1646   -2.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -1.6555   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -2.4600    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060   -3.8504   -0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -4.5626    1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -6.0131    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -3.9251    2.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -1.9340    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -0.6182    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428    0.2368    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    1.5723    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452    2.2240    1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038    3.7484    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    1.7377    2.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -0.2786    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923    0.4805    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    1.8613    0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    2.7089   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    4.1564   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    2.0964   -2.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.2523    0.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597   -1.4275    1.0402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1034   -1.4082    2.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    0.0903    2.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    0.5775    1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    1.8525    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.3523    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134    3.6029    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580    4.0798    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    5.4292    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    3.3402   -1.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920    2.1511   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    1.4598   -2.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    1.6179   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730    0.3780   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740   -0.3330   -1.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790   -0.4866   -2.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -1.3644   -3.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.1762   -3.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -0.0760    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314   -1.3526    0.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.5050    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -3.7492    0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186    1.4686   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1536    0.8597   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1619    2.4341   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461   -1.8440   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820   -5.7723   -2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   -6.1512   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479   -5.6906   -3.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581   -6.2322    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -6.4543    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -6.5323    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    4.1975    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760    3.9426    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    4.0849    2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    4.5633   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    4.4731   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499    4.6357   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886   -1.6630    3.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644   -2.0525    2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    0.5702    2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.1652    3.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.4393    2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    4.2139    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    6.1520    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0914    5.7542   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7119    5.4050    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670   -2.2474   -3.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429   -0.8504   -4.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516   -1.7074   -3.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 17 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 43 48  2  0
 48 49  1  0
 30 50  1  0
 50 51  2  0
 24  3  1  0
 49 30  1  0
 23 10  1  0
 48 33  1  0
 50 16  1  0
 42 35  2  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
 14 59  1  0
 14 60  1  0
 14 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 34 72  1  0
 36 73  1  0
 38 74  1  0
 38 75  1  0
 38 76  1  0
 46 77  1  0
 46 78  1  0
 46 79  1  0
M  END


  Mrv1652307042108193D          

 79 84  0  0  0  0            999 V2000
   -7.2414    1.3517   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815    0.7051   -0.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737   -0.0188   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943   -1.4002   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -2.2125   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -3.5820   -0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939   -4.0481   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578   -5.4702   -2.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152   -3.1646   -2.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -1.6555   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -2.4600    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060   -3.8504   -0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -4.5626    1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -6.0131    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -3.9251    2.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -1.9340    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -0.6182    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428    0.2368    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    1.5723    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452    2.2240    1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038    3.7484    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    1.7377    2.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -0.2786    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923    0.4805    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    1.8613    0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    2.7089   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    4.1564   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    2.0964   -2.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.2523    0.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597   -1.4275    1.0402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1034   -1.4082    2.5236 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4098    0.0903    2.7873 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2781    0.5775    1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    1.8525    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.3523    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134    3.6029    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580    4.0798    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    5.4292    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    3.3402   -1.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920    2.1511   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    1.4598   -2.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    1.6179   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730    0.3780   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740   -0.3330   -1.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790   -0.4866   -2.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -1.3644   -3.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.1762   -3.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -0.0760    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314   -1.3526    0.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.5050    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -3.7492    0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186    1.4686   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1536    0.8597   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1619    2.4341   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461   -1.8440   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820   -5.7723   -2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   -6.1512   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479   -5.6906   -3.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581   -6.2322    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -6.4543    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -6.5323    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    4.1975    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760    3.9426    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    4.0849    2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    4.5633   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    4.4731   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499    4.6357   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886   -1.6630    3.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644   -2.0525    2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    0.5702    2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.1652    3.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.4393    2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    4.2139    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    6.1520    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0914    5.7542   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7119    5.4050    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670   -2.2474   -3.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429   -0.8504   -4.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516   -1.7074   -3.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 17 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 43 48  2  0  0  0  0
 48 49  1  0  0  0  0
 30 50  1  0  0  0  0
 50 51  2  0  0  0  0
 24  3  1  0  0  0  0
 49 30  1  0  0  0  0
 23 10  1  0  0  0  0
 48 33  1  0  0  0  0
 50 16  1  0  0  0  0
 42 35  2  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  4 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 34 72  1  0  0  0  0
 36 73  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 46 77  1  0  0  0  0
 46 78  1  0  0  0  0
 46 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023524

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(OC([H])([H])[H])C(OC(=O)C([H])([H])[H])=C2C(OC(=O)C([H])([H])[H])=C3O[C@]4(OC5=C(OC(=O)C([H])([H])[H])C6=C(C([H])=C(OC6=O)C([H])([H])[H])C([H])=C5C([H])([H])C4([H])[H])C(=O)C3=C(OC(=O)C([H])([H])[H])C2=C1OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H28O16/c1-13-10-20-11-19-8-9-35(50-27(19)30(48-17(5)39)23(20)34(42)44-13)33(41)26-29(47-16(4)38)24-21(45-14(2)36)12-22(43-7)28(46-15(3)37)25(24)31(32(26)51-35)49-18(6)40/h10-12H,8-9H2,1-7H3/t35-/m0/s1

> <INCHI_KEY>
SJWBAJYOWROTDC-UHFFFAOYSA-N

> <FORMULA>
C35H28O16

> <MOLECULAR_WEIGHT>
704.593

> <EXACT_MASS>
704.137734822

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
68.96558288470015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4,5,8,9-tetrakis(acetyloxy)-7-methoxy-7'-methyl-3,9'-dioxo-4',9'-dihydro-3H,3'H-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-10'-yl acetate

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
2.9892474676666665

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.580068320878759

> <JCHEM_POLAR_SURFACE_AREA>
202.55999999999997

> <JCHEM_REFRACTIVITY>
169.756

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4,5,8,9-tetrakis(acetyloxy)-7-methoxy-7'-methyl-3,9'-dioxo-3',4'-dihydrospiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-10'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 84  0  0  0  0  0  0  0  0999 V2000
   -7.2414    1.3517   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815    0.7051   -0.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737   -0.0188   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943   -1.4002   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -2.2125   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -3.5820   -0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939   -4.0481   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578   -5.4702   -2.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152   -3.1646   -2.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -1.6555   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -2.4600    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060   -3.8504   -0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -4.5626    1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -6.0131    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -3.9251    2.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -1.9340    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -0.6182    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428    0.2368    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    1.5723    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452    2.2240    1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038    3.7484    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    1.7377    2.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -0.2786    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923    0.4805    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    1.8613    0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    2.7089   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    4.1564   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    2.0964   -2.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.2523    0.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597   -1.4275    1.0402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1034   -1.4082    2.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    0.0903    2.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    0.5775    1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    1.8525    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.3523    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134    3.6029    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580    4.0798    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    5.4292    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    3.3402   -1.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920    2.1511   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    1.4598   -2.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    1.6179   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730    0.3780   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740   -0.3330   -1.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790   -0.4866   -2.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -1.3644   -3.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.1762   -3.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -0.0760    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314   -1.3526    0.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.5050    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -3.7492    0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186    1.4686   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1536    0.8597   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1619    2.4341   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461   -1.8440   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820   -5.7723   -2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   -6.1512   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479   -5.6906   -3.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581   -6.2322    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -6.4543    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -6.5323    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    4.1975    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760    3.9426    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    4.0849    2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    4.5633   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    4.4731   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499    4.6357   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886   -1.6630    3.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644   -2.0525    2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    0.5702    2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.1652    3.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.4393    2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    4.2139    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    6.1520    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0914    5.7542   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7119    5.4050    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670   -2.2474   -3.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429   -0.8504   -4.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516   -1.7074   -3.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 17 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 43 48  2  0
 48 49  1  0
 30 50  1  0
 50 51  2  0
 24  3  1  0
 49 30  1  0
 23 10  1  0
 48 33  1  0
 50 16  1  0
 42 35  2  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
 14 59  1  0
 14 60  1  0
 14 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 34 72  1  0
 36 73  1  0
 38 74  1  0
 38 75  1  0
 38 76  1  0
 46 77  1  0
 46 78  1  0
 46 79  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.241   1.352  -0.583  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.082   0.705  -0.419  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.074  -0.019  -0.310  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.094  -1.400  -0.514  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.021  -2.212  -0.403  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.027  -3.582  -0.621  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.794  -4.048  -1.950  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.758  -5.470  -2.277  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.615  -3.165  -2.815  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.790  -1.656  -0.060  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.670  -2.460   0.054  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.806  -3.850  -0.147  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.179  -4.563   1.061  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.373  -6.013   0.984  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.317  -3.925   2.105  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.449  -1.934   0.360  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.313  -0.618   0.566  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.443   0.237   0.467  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.263   1.572   0.693  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.145   2.224   1.869  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.904   3.748   1.821  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.198   1.738   2.966  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.675  -0.279   0.156  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.792   0.481   0.029  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.715   1.861   0.233  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.668   2.709  -0.885  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.591   4.156  -0.812  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.697   2.096  -2.006  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.988  -0.252   0.846  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.760  -1.428   1.040  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.103  -1.408   2.524  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.410   0.090   2.787  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.278   0.578   1.696  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.869   1.853   1.843  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.729   2.352   0.882  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.313   3.603   1.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.158   4.080   0.028  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.805   5.429   0.131  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.422   3.340  -1.039  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.892   2.151  -1.197  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.163   1.460  -2.234  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.031   1.618  -0.246  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.473   0.378  -0.426  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.774  -0.333  -1.524  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.279  -0.487  -2.747  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.804  -1.364  -3.847  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.217   0.176  -3.082  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.637  -0.076   0.530  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.031  -1.353   0.363  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.909  -2.505   0.619  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.116  -3.749   0.439  0.00  0.00           O+0
HETATM   52  H   UNK     0      -7.419   1.469  -1.710  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.154   0.860  -0.189  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.162   2.434  -0.270  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.046  -1.844  -0.813  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.682  -5.772  -2.495  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.127  -6.151  -1.446  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.348  -5.691  -3.157  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.458  -6.232   0.866  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.833  -6.454   0.113  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.003  -6.532   1.948  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.886   4.197   1.655  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.276   3.943   0.915  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.381   4.085   2.712  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.295   4.563  -0.092  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.543   4.473  -0.507  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.750   4.636  -1.807  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.189  -1.663   3.071  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.964  -2.053   2.708  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.382   0.570   2.787  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.898   0.165   3.765  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.642   2.439   2.702  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.105   4.214   1.850  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.050   6.152   0.540  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.091   5.754  -0.876  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.712   5.405   0.751  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.167  -2.247  -3.898  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.843  -0.850  -4.811  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.852  -1.707  -3.583  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5   55                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   56   57   58                                             
CONECT    9    7                                                            
CONECT   10    5   11   23                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   59   60   61                                             
CONECT   15   13                                                            
CONECT   16   11   17   50                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   62   63   64                                             
CONECT   22   20                                                            
CONECT   23   18   24   10                                                  
CONECT   24   23   25    3                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   65   66   67                                             
CONECT   28   26                                                            
CONECT   29   17   30                                                       
CONECT   30   29   31   50   49                                             
CONECT   31   30   32   68   69                                             
CONECT   32   31   33   70   71                                             
CONECT   33   32   34   48                                                  
CONECT   34   33   35   72                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   73                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   74   75   76                                             
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   35                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   77   78   79                                             
CONECT   47   45                                                            
CONECT   48   43   49   33                                                  
CONECT   49   48   30                                                       
CONECT   50   30   51   16                                                  
CONECT   51   50                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    4                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59   14                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   34                                                            
CONECT   73   36                                                            
CONECT   74   38                                                            
CONECT   75   38                                                            
CONECT   76   38                                                            
CONECT   77   46                                                            
CONECT   78   46                                                            
CONECT   79   46                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  168    0
END

RDKit          3D

79 84  0  0  0  0  0  0  0  0999 V2000
   -7.2414    1.3517   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815    0.7051   -0.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737   -0.0188   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943   -1.4002   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -2.2125   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -3.5820   -0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939   -4.0481   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578   -5.4702   -2.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152   -3.1646   -2.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -1.6555   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -2.4600    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060   -3.8504   -0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -4.5626    1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -6.0131    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -3.9251    2.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -1.9340    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -0.6182    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428    0.2368    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    1.5723    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452    2.2240    1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038    3.7484    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    1.7377    2.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -0.2786    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923    0.4805    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    1.8613    0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    2.7089   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    4.1564   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    2.0964   -2.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.2523    0.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597   -1.4275    1.0402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1034   -1.4082    2.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    0.0903    2.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    0.5775    1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    1.8525    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.3523    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134    3.6029    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580    4.0798    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    5.4292    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    3.3402   -1.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920    2.1511   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    1.4598   -2.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    1.6179   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730    0.3780   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740   -0.3330   -1.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790   -0.4866   -2.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -1.3644   -3.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.1762   -3.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -0.0760    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314   -1.3526    0.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.5050    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -3.7492    0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186    1.4686   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1536    0.8597   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1619    2.4341   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461   -1.8440   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820   -5.7723   -2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   -6.1512   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479   -5.6906   -3.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581   -6.2322    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -6.4543    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -6.5323    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    4.1975    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760    3.9426    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    4.0849    2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    4.5633   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    4.4731   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499    4.6357   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886   -1.6630    3.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644   -2.0525    2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    0.5702    2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.1652    3.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.4393    2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    4.2139    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    6.1520    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0914    5.7542   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7119    5.4050    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670   -2.2474   -3.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429   -0.8504   -4.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516   -1.7074   -3.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 17 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 43 48  2  0
 48 49  1  0
 30 50  1  0
 50 51  2  0
 24  3  1  0
 49 30  1  0
 23 10  1  0
 48 33  1  0
 50 16  1  0
 42 35  2  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
 14 59  1  0
 14 60  1  0
 14 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 34 72  1  0
 36 73  1  0
 38 74  1  0
 38 75  1  0
 38 76  1  0
 46 77  1  0
 46 78  1  0
 46 79  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
7,8-Dideoxy-6-oxo-griseorhodin C pentaacetic acid	Generator
4,5,8,9-Tetrakis(acetyloxy)-7-methoxy-7'-methyl-3,9'-dioxo-4',9'-dihydro-3H,3'H-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-10'-yl acetic acid	Generator

Chemical Formula

C₃₅H₂₈O₁₆

Average Mass

704.5930 Da

Monoisotopic Mass

704.13773 Da

IUPAC Name

(2S)-4,5,8,9-tetrakis(acetyloxy)-7-methoxy-7'-methyl-3,9'-dioxo-4',9'-dihydro-3H,3'H-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-10'-yl acetate

Traditional Name

(2S)-4,5,8,9-tetrakis(acetyloxy)-7-methoxy-7'-methyl-3,9'-dioxo-3',4'-dihydrospiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-10'-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=C(OC(C)=O)C2=C(C(OC(C)=O)=C1)C(OC(C)=O)=C1C(=O)C3(CCC4=C(O3)C(OC(C)=O)=C3C(=O)OC(C)=CC3=C4)OC1=C2OC(C)=O

InChI Identifier

InChI=1S/C35H28O16/c1-13-10-20-11-19-8-9-35(50-27(19)30(48-17(5)39)23(20)34(42)44-13)33(41)26-29(47-16(4)38)24-21(45-14(2)36)12-22(43-7)28(46-15(3)37)25(24)31(32(26)51-35)49-18(6)40/h10-12H,8-9H2,1-7H3

InChI Key

SJWBAJYOWROTDC-UHFFFAOYSA-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
Actinoplanes ianthinogenes	NPAtlas	9315079

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	3.47	ALOGPS
logP	2.99	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	202.56 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	169.76 m³·mol⁻¹	ChemAxon
Polarizability	68.97 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

NPAtlas ID

NPA018980

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8162852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9987266

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 7,8-dideoxy-6-oxo-griseorhodin C pentaacetate (NP0023524)

MOL for NP0023524 (7,8-dideoxy-6-oxo-griseorhodin C pentaacetate)

3D MOL for NP0023524 (7,8-dideoxy-6-oxo-griseorhodin C pentaacetate)

3D SDF for NP0023524 (7,8-dideoxy-6-oxo-griseorhodin C pentaacetate)

3D-SDF for NP0023524 (7,8-dideoxy-6-oxo-griseorhodin C pentaacetate)

PDB for NP0023524 (7,8-dideoxy-6-oxo-griseorhodin C pentaacetate)

3D PDB for NP0023524 (7,8-dideoxy-6-oxo-griseorhodin C pentaacetate)

SMILES for NP0023524 (7,8-dideoxy-6-oxo-griseorhodin C pentaacetate)

INCHI for NP0023524 (7,8-dideoxy-6-oxo-griseorhodin C pentaacetate)

Structure for NP0023524 (7,8-dideoxy-6-oxo-griseorhodin C pentaacetate)

3D Structure for NP0023524 (7,8-dideoxy-6-oxo-griseorhodin C pentaacetate)