NP-MRD: Showing NP-Card for Cytoglobosin D (NP0009049)

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Record Information

Version

2.0

Created at

2020-12-09 06:31:03 UTC

Updated at

2024-09-12 20:11:38 UTC

NP-MRD ID

NP0009049

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cytoglobosin D

Provided By

NPAtlas

Description

Cytoglobosin D belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Cytoglobosin D is found in Chaetomium and Chaetomium globosum. Based on a literature review a small amount of articles have been published on Cytoglobosin D.

Structure

MOL SDF PDB SMILES InChI

NP0009049
  Mrv2104 05272322433D          

 76 80  0  0  0  0            999 V2000
   -1.7036   -5.0723   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689   -3.6704   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -3.3899   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   -2.0082   -0.8732 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9508   -2.0024   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198   -1.9380   -0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756   -2.0072   -0.1978 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3758   -0.8046   -0.5618 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8491   -1.1768   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683    0.4064    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    1.6463   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288    2.6323    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815    2.2409   -1.3749 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7426    1.4487   -2.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671    2.5603   -1.5923 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5918    3.0369   -2.9319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    1.4134   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    1.1638   -2.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    0.0857   -1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -0.0833   -2.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.8109   -0.5571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1659   -0.0006    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    0.2111    1.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897    0.5169    1.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -0.0600    0.3950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1902    0.9572   -0.5353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0258    1.9425    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516    3.2188    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904    3.7891    1.2893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7421    2.9083    1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9949    3.0589    1.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8822    1.9807    1.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5286    0.8018    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720    0.6685    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572    1.7406    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -1.2591   -0.3203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9947   -2.5777    0.5013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6498   -2.5097    1.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   -5.1541   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -5.3476    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1205   -1.8634   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2538   -0.5999   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0403   -1.4686    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1348   -2.0186   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7672    2.2393    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940    3.5506    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702    2.8883    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    3.1883   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030    1.3573   -2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    3.3770   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405    2.4292   -3.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    0.7895   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    1.8031   -2.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812    1.0297    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -0.4010    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395    0.4293   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569    1.5167   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    3.7689    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933    4.7247    1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2748    3.9773    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8643    2.0661    2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2349   -0.0232    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0114   -0.2537    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3639   -1.4439   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -2.8608    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -1.7750    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -3.4743    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957   -2.2689    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  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
 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37  2  1  0  0  0  0
 21  4  1  0  0  0  0
 35 27  1  0  0  0  0
 36 21  1  0  0  0  0
 35 30  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  6  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
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  8 48  1  6  0  0  0
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 10 52  1  0  0  0  0
 12 53  1  0  0  0  0
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 13 56  1  6  0  0  0
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 36 72  1  6  0  0  0
 37 73  1  1  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  END

NP0009049
  Mrv2104 05272322433D          

 76 80  0  0  0  0            999 V2000
   -1.7036   -5.0723   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689   -3.6704   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -3.3899   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   -2.0082   -0.8732 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9508   -2.0024   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198   -1.9380   -0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756   -2.0072   -0.1978 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3758   -0.8046   -0.5618 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8491   -1.1768   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683    0.4064    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    1.6463   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288    2.6323    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815    2.2409   -1.3749 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7426    1.4487   -2.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671    2.5603   -1.5923 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5918    3.0369   -2.9319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    1.4134   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    1.1638   -2.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    0.0857   -1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -0.0833   -2.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.8109   -0.5571 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8500    0.2111    1.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897    0.5169    1.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -0.0600    0.3950 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.6904    3.7891    1.2893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7421    2.9083    1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9949    3.0589    1.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6498   -2.5097    1.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2748    3.9773    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3639   -1.4439   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2607   -1.7750    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -3.4743    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957   -2.2689    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  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
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37  2  1  0  0  0  0
 21  4  1  0  0  0  0
 35 27  1  0  0  0  0
 36 21  1  0  0  0  0
 35 30  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  6  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  6  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  6  0  0  0
 14 57  1  0  0  0  0
 15 58  1  1  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  1  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 36 72  1  6  0  0  0
 37 73  1  1  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009049

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])\C([H])=C([H])\C(=O)[C@@]23C(=O)N([H])[C@@]([H])(C([H])([H])C4=C([H])N([H])C5=C([H])C([H])=C([H])C([H])=C45)[C@]2([H])[C@@]([H])(C(=C([H])[C@]3([H])\C([H])=C([H])\C([H])([H])[C@@]([H])(C([H])=C(C([H])([H])[H])[C@@]1([H])O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1/C32H38N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-15,17-18,21,23,26-27,29-30,33,35,37H,8,16H2,1-4H3,(H,34,38)/b9-7+,13-12+,20-14-/t18-,21+,23-,26-,27-,29-,30+,32+/s2

> <INCHI_KEY>
PSEVHIVYAHBJDR-OPIUDPHTNA-N

> <FORMULA>
C32H38N2O4

> <MOLECULAR_WEIGHT>
514.666

> <EXACT_MASS>
514.283157712

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.09565069803086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3aR,4S,6aS,10S,13R,14S,17aS)-13,14-dihydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-1H,2H,3H,3aH,4H,6aH,9H,10H,13H,14H,17H-cyclotrideca[d]isoindole-1,17-dione

> <JCHEM_LOGP>
4.461578780000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.298780307583606

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.30176751035433

> <JCHEM_PKA_STRONGEST_BASIC>
-2.621331534766043

> <JCHEM_POLAR_SURFACE_AREA>
102.41999999999999

> <JCHEM_REFRACTIVITY>
153.00500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
cytoglobosin D

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NP0009049                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.704  -5.072  -0.044  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.169  -3.670  -0.128  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.001  -3.390  -0.725  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.600  -2.008  -0.873  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.951  -2.002  -0.188  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.120  -1.938  -0.848  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.476  -2.007  -0.198  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.376  -0.805  -0.562  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.849  -1.177  -0.346  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.068   0.406   0.296  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.630   1.646  -0.016  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.429   2.632   1.120  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.282   2.241  -1.375  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.743   1.449  -2.474  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.767   2.560  -1.592  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.592   3.037  -2.932  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.817   1.413  -1.344  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.698   1.164  -2.037  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.311   0.086  -1.816  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.117  -0.083  -2.740  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.353  -0.811  -0.557  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.166  -0.001   0.725  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.850   0.211   1.365  0.00  0.00           O+0
HETATM   24  N   UNK     0      -1.390   0.517   1.107  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.503  -0.060   0.395  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.190   0.957  -0.535  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.026   1.942   0.232  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.652   3.219   0.605  0.00  0.00           C+0
HETATM   29  N   UNK     0      -4.690   3.789   1.289  0.00  0.00           N+0
HETATM   30  C   UNK     0      -5.742   2.908   1.379  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.995   3.059   1.986  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.882   1.981   1.917  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.529   0.802   1.266  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.272   0.669   0.664  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.357   1.741   0.720  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.849  -1.259  -0.320  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.995  -2.578   0.501  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.650  -2.510   1.998  0.00  0.00           C+0
HETATM   39  H   UNK     0      -2.634  -5.154  -0.615  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.910  -5.348   0.995  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.997  -5.807  -0.444  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.580  -4.201  -1.165  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.806  -1.965  -1.955  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.953  -2.093   0.898  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.120  -1.863  -1.934  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.947  -2.933  -0.554  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.385  -2.107   0.892  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.254  -0.600  -1.626  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.040  -1.469   0.695  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.508  -0.335  -0.590  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.135  -2.019  -0.988  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.232   0.201   1.358  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.767   2.239   2.084  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.994   3.551   0.928  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.370   2.888   1.226  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.827   3.188  -1.480  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.703   1.357  -2.345  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.481   3.377  -0.920  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.140   2.429  -3.470  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.094   0.790  -0.504  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.441   1.803  -2.881  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.481   1.030   1.976  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.236  -0.401   1.135  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.840   0.429  -1.245  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.457   1.517  -1.126  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.735   3.769   0.437  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.693   4.725   1.672  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.275   3.977   2.491  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.864   2.066   2.376  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.235  -0.023   1.220  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.011  -0.254   0.154  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.364  -1.444  -1.273  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.055  -2.861   0.431  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.261  -1.775   2.528  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.840  -3.474   2.483  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.596  -2.269   2.168  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   37                                                  
CONECT    3    2    4   42                                                  
CONECT    4    3    5   21   43                                             
CONECT    5    4    6   44                                                  
CONECT    6    5    7   45                                                  
CONECT    7    6    8   46   47                                             
CONECT    8    7    9   10   48                                             
CONECT    9    8   49   50   51                                             
CONECT   10    8   11   52                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   53   54   55                                             
CONECT   13   11   14   15   56                                             
CONECT   14   13   57                                                       
CONECT   15   13   16   17   58                                             
CONECT   16   15   59                                                       
CONECT   17   15   18   60                                                  
CONECT   18   17   19   61                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22    4   36                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   62                                                  
CONECT   25   24   26   36   63                                             
CONECT   26   25   27   64   65                                             
CONECT   27   26   28   35                                                  
CONECT   28   27   29   66                                                  
CONECT   29   28   30   67                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   68                                                  
CONECT   32   31   33   69                                                  
CONECT   33   32   34   70                                                  
CONECT   34   33   35   71                                                  
CONECT   35   34   27   30                                                  
CONECT   36   25   37   21   72                                             
CONECT   37   36   38    2   73                                             
CONECT   38   37   74   75   76                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   38                                                            
CONECT   76   38                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈N₂O₄

Average Mass

514.6660 Da

Monoisotopic Mass

514.28316 Da

IUPAC Name

(3S,3aR,4S,6aS,10S,13R,14S,17aS)-13,14-dihydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-1H,2H,3H,3aH,4H,6aH,9H,10H,13H,14H,17H-cyclotrideca[d]isoindole-1,17-dione

Traditional Name

cytoglobosin D

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])\C([H])=C([H])\C(=O)[C@@]23C(=O)N([H])[C@@]([H])(C([H])([H])C4=C([H])N([H])C5=C([H])C([H])=C([H])C([H])=C45)[C@]2([H])[C@@]([H])(C(=C([H])[C@]3([H])\C([H])=C([H])\C([H])([H])[C@@]([H])(C([H])=C(C([H])([H])[H])[C@@]1([H])O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1/C32H38N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-15,17-18,21,23,26-27,29-30,33,35,37H,8,16H2,1-4H3,(H,34,38)/b9-7+,13-12+,20-14-/t18-,21+,23-,26-,27-,29-,30+,32+/s2

InChI Key

PSEVHIVYAHBJDR-OPIUDPHTNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chaetomium	NPAtlas	20225834
Chaetomium globosum	Fungi	KNApSAcK

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

3-alkylindole
Isoindolone
Isoindole
Indole or derivatives
Indole
Benzenoid
Substituted pyrrole
2-pyrrolidone
Pyrrolidone
Heteroaromatic compound
Pyrrolidine
Pyrrole
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Ketone
Carboxamide group
1,2-diol
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.46	ChemAxon
pKa (Strongest Acidic)	13.3	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	102.42 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	153 m³·mol⁻¹	ChemAxon
Polarizability	58.1 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003613

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cytoglobosin D (NP0009049)

MOL for NP0009049 (Cytoglobosin D)

3D MOL for NP0009049 (Cytoglobosin D)

3D SDF for NP0009049 (Cytoglobosin D)

3D-SDF for NP0009049 (Cytoglobosin D)

PDB for NP0009049 (Cytoglobosin D)

3D PDB for NP0009049 (Cytoglobosin D)

SMILES for NP0009049 (Cytoglobosin D)

INCHI for NP0009049 (Cytoglobosin D)

Structure for NP0009049 (Cytoglobosin D)

3D Structure for NP0009049 (Cytoglobosin D)