NP-MRD: Showing NP-Card for Okaramine P (NP0003187)

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Record Information

Version

2.0

Created at

2020-12-09 00:31:39 UTC

Updated at

2021-07-15 16:45:44 UTC

NP-MRD ID

NP0003187

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Okaramine P

Provided By

NPAtlas

Description

Okaramine P is found in Penicillium. Based on a literature review very few articles have been published on (1S,4R,12S,14S,17Z,29S)-12,29-dihydroxy-19,19-dimethyl-7-(3-methylbut-2-en-1-yl)-3,5,16,21-tetraazaheptacyclo[14.13.0.0³,¹⁴.0⁴,¹².0⁶,¹¹.0²⁰,²⁸.0²²,²⁷]Nonacosa-6,8,10,17,20(28),22,24,26-octaene-2,15-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117463D          

 74 80  0  0  0  0            999 V2000
    3.6053    2.5804    1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    1.4267    1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    1.0956    1.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416    0.7145    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209   -0.4336   -0.2940 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0653   -1.7139   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -2.6646    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -3.8498    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352   -4.0548   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -3.1176   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -1.9485   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -1.1041   -2.3476 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670   -1.6801   -2.9097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3359   -1.1234   -2.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    0.0777   -1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    1.0690   -1.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2428   -0.9417    2.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8288   -4.0231   -3.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5569    1.1130    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1286    2.9520    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6144   -0.2356    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1836    1.4193    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0500    0.8877    2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867   -1.9061    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5412   -0.9524   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5916   -2.4311   -3.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1161   -4.7095   -3.4658 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
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 39 40  1  6  0  0  0
 11  6  1  0  0  0  0
 39 13  1  0  0  0  0
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 34 17  1  0  0  0  0
 28 20  1  0  0  0  0
 28 23  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
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 22 58  1  0  0  0  0
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 37 71  1  6  0  0  0
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 40 74  1  0  0  0  0
M  END

     RDKit          3D

 74 80  0  0  0  0  0  0  0  0999 V2000
    3.6053    2.5804    1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    1.4267    1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    1.0956    1.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416    0.7145    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0653   -1.7139   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -2.6646    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -3.8498    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7378   -1.1041   -2.3476 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670   -1.6801   -2.9097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3359   -1.1234   -2.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    0.0777   -1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    1.0690   -1.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2315    0.4505    0.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0675    0.6629    0.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261    1.3731    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    1.2255    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232    2.3997    1.6732 N   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  2  0
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 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  1  1
 29 31  1  0
 29 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  6
 11  6  1  0
 39 13  1  0
 39 10  1  0
 37 14  1  0
 34 17  1  0
 28 20  1  0
 28 23  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
 12 53  1  0
 13 54  1  6
 17 55  1  6
 18 56  1  1
 19 57  1  0
 22 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 37 71  1  6
 38 72  1  0
 38 73  1  0
 40 74  1  0
M  END


  Mrv1652306242117463D          

 74 80  0  0  0  0            999 V2000
    3.6053    2.5804    1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    1.4267    1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    1.0956    1.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416    0.7145    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209   -0.4336   -0.2940 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0653   -1.7139   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -2.6646    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -3.8498    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352   -4.0548   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -3.1176   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -1.9485   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -1.1041   -2.3476 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670   -1.6801   -2.9097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3359   -1.1234   -2.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    0.0777   -1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    1.0690   -1.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    0.3242   -1.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2315    0.4505    0.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0675    0.6629    0.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261    1.3731    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    1.2255    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232    2.3997    1.6732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374    3.3353    1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279    4.6555    2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595    5.3716    1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    4.7293    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715    3.4042    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    2.6839    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5138    0.0908    1.1348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9289    0.6010    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2428   -0.9417    2.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -0.5800   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -0.8714   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -0.7035   -1.4913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -1.8572   -2.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026   -2.6644   -2.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436   -2.1354   -2.7100 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0177   -3.3142   -1.9769 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4701   -3.0977   -2.4003 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8288   -4.0231   -3.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510    2.9344    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    2.3195    2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    3.4305    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634    0.0748    2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5569    1.1130    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    1.8908    2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313    0.9793   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1834   -0.2869   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307   -0.5309    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255   -2.4612    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -4.5913    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353   -4.9677   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -0.2482   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755   -1.6529   -4.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    1.3414   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878   -0.5820    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    0.7560    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878    2.6239    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179    5.1315    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226    6.4338    2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    5.3075    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    2.9520    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6144   -0.2356    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1836    1.4193    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0500    0.8877    2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867   -1.9061    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807   -0.6209    3.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804   -1.0132    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5412   -0.9524   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187   -1.4091   -1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -2.4311   -3.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -4.2626   -2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025   -3.1262   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -4.7095   -3.4658 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
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 11  6  1  0  0  0  0
 39 13  1  0  0  0  0
 39 10  1  0  0  0  0
 37 14  1  0  0  0  0
 34 17  1  0  0  0  0
 28 20  1  0  0  0  0
 28 23  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  6  0  0  0
 17 55  1  6  0  0  0
 18 56  1  1  0  0  0
 19 57  1  0  0  0  0
 22 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 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
 37 71  1  6  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
 40 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003187

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C2=C(N([H])C3=C([H])C([H])=C([H])C([H])=C23)C(\C([H])=C([H])/N2C(=O)[C@@]3([H])N(C(=O)[C@]12[H])[C@@]1([H])N([H])C2=C(C([H])=C([H])C([H])=C2C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1(O[H])C3([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H34N4O4/c1-17(2)12-13-18-8-7-10-20-24(18)34-30-32(20,40)16-22-28(38)35-15-14-31(3,4)27-23(19-9-5-6-11-21(19)33-27)26(37)25(35)29(39)36(22)30/h5-12,14-15,22,25-26,30,33-34,37,40H,13,16H2,1-4H3/b15-14-/t22-,25-,26-,30+,32-/m0/s1

> <INCHI_KEY>
UGFNMKNEBPTNSN-ICWYFLNUSA-N

> <FORMULA>
C32H34N4O4

> <MOLECULAR_WEIGHT>
538.648

> <EXACT_MASS>
538.258005591

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
59.02668716174456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,12S,14S,17Z,29S)-12,29-dihydroxy-19,19-dimethyl-7-(3-methylbut-2-en-1-yl)-3,5,16,21-tetraazaheptacyclo[14.13.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{20,28}.0^{22,27}]nonacosa-6(11),7,9,17,20(28),22,24,26-octaene-2,15-dione

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.1191418903333332

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.843824823818348

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.032359313802296

> <JCHEM_PKA_STRONGEST_BASIC>
0.011130881661321368

> <JCHEM_POLAR_SURFACE_AREA>
108.90000000000002

> <JCHEM_REFRACTIVITY>
154.02380000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,12S,14S,17Z,29S)-12,29-dihydroxy-19,19-dimethyl-7-(3-methylbut-2-en-1-yl)-3,5,16,21-tetraazaheptacyclo[14.13.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{20,28}.0^{22,27}]nonacosa-6(11),7,9,17,20(28),22,24,26-octaene-2,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 80  0  0  0  0  0  0  0  0999 V2000
    3.6053    2.5804    1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    1.4267    1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    1.0956    1.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416    0.7145    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209   -0.4336   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653   -1.7139   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -2.6646    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -3.8498    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352   -4.0548   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -3.1176   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -1.9485   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -1.1041   -2.3476 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670   -1.6801   -2.9097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3359   -1.1234   -2.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    0.0777   -1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    1.0690   -1.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    0.3242   -1.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2315    0.4505    0.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0675    0.6629    0.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261    1.3731    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0232    2.3997    1.6732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374    3.3353    1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279    4.6555    2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595    5.3716    1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    4.7293    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5138    0.0908    1.1348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9289    0.6010    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2428   -0.9417    2.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -0.5800   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -0.8714   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -0.7035   -1.4913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -1.8572   -2.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026   -2.6644   -2.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436   -2.1354   -2.7100 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0177   -3.3142   -1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -3.0977   -2.4003 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8288   -4.0231   -3.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510    2.9344    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    2.3195    2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    3.4305    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634    0.0748    2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5569    1.1130    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    1.8908    2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313    0.9793   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1834   -0.2869   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307   -0.5309    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255   -2.4612    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -4.5913    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353   -4.9677   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -0.2482   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755   -1.6529   -4.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    1.3414   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878   -0.5820    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    0.7560    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878    2.6239    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179    5.1315    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226    6.4338    2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    5.3075    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    2.9520    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6144   -0.2356    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1836    1.4193    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0500    0.8877    2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867   -1.9061    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807   -0.6209    3.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804   -1.0132    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5412   -0.9524   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187   -1.4091   -1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -2.4311   -3.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -4.2626   -2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025   -3.1262   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -4.7095   -3.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
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 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  1  1
 29 31  1  0
 29 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  6
 11  6  1  0
 39 13  1  0
 39 10  1  0
 37 14  1  0
 34 17  1  0
 28 20  1  0
 28 23  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
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  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
 12 53  1  0
 13 54  1  6
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 19 57  1  0
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 31 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 37 71  1  6
 38 72  1  0
 38 73  1  0
 40 74  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.605   2.580   1.641  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.440   1.427   1.215  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.693   1.096   1.958  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.042   0.715   0.174  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.821  -0.434  -0.294  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.065  -1.714  -0.257  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.270  -2.665   0.713  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.567  -3.850   0.746  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.635  -4.055  -0.242  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.386  -3.118  -1.256  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.108  -1.948  -1.254  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.738  -1.104  -2.348  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.567  -1.680  -2.910  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.336  -1.123  -2.433  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.032   0.078  -1.823  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.775   1.069  -1.767  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.358   0.324  -1.193  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.232   0.451   0.327  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.068   0.663   0.720  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.226   1.373   0.875  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.577   1.226   1.207  0.00  0.00           C+0
HETATM   22  N   UNK     0      -4.023   2.400   1.673  0.00  0.00           N+0
HETATM   23  C   UNK     0      -3.037   3.335   1.672  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.028   4.656   2.052  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.859   5.372   1.934  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.750   4.729   1.438  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.772   3.404   1.060  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.929   2.684   1.174  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.514   0.091   1.135  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.929   0.601   1.393  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.243  -0.942   2.222  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.534  -0.580  -0.188  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.692  -0.871  -1.169  0.00  0.00           C+0
HETATM   34  N   UNK     0      -2.322  -0.704  -1.491  0.00  0.00           N+0
HETATM   35  C   UNK     0      -1.992  -1.857  -2.267  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.903  -2.664  -2.580  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.644  -2.135  -2.710  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.018  -3.314  -1.977  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.470  -3.098  -2.400  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.829  -4.023  -3.393  0.00  0.00           O+0
HETATM   41  H   UNK     0       2.951   2.934   0.801  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.964   2.320   2.527  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.244   3.430   1.976  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.663   0.075   2.379  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.557   1.113   1.252  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.871   1.891   2.695  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.131   0.979  -0.341  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.183  -0.287  -1.339  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.731  -0.531   0.331  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.026  -2.461   1.485  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.747  -4.591   1.527  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.035  -4.968  -0.288  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.223  -0.248  -2.666  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.575  -1.653  -4.030  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.682   1.341  -1.538  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.488  -0.582   0.722  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.094   0.756   1.685  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.988   2.624   2.006  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.918   5.131   2.439  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.823   6.434   2.232  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.164   5.308   1.351  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.129   2.952   0.675  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.614  -0.236   1.175  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.184   1.419   0.675  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.050   0.888   2.440  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.687  -1.906   1.902  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.781  -0.621   3.146  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.180  -1.013   2.476  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.541  -0.952  -0.445  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.219  -1.409  -1.976  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.592  -2.431  -3.795  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.392  -4.263  -2.323  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.103  -3.126  -0.908  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.116  -4.710  -3.466  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   44   45   46                                             
CONECT    4    2    5   47                                                  
CONECT    5    4    6   48   49                                             
CONECT    6    5    7   11                                                  
CONECT    7    6    8   50                                                  
CONECT    8    7    9   51                                                  
CONECT    9    8   10   52                                                  
CONECT   10    9   11   39                                                  
CONECT   11   10   12    6                                                  
CONECT   12   11   13   53                                                  
CONECT   13   12   14   39   54                                             
CONECT   14   13   15   37                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   34   55                                             
CONECT   18   17   19   20   56                                             
CONECT   19   18   57                                                       
CONECT   20   18   21   28                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23   58                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   59                                                  
CONECT   25   24   26   60                                                  
CONECT   26   25   27   61                                                  
CONECT   27   26   28   62                                                  
CONECT   28   27   20   23                                                  
CONECT   29   21   30   31   32                                             
CONECT   30   29   63   64   65                                             
CONECT   31   29   66   67   68                                             
CONECT   32   29   33   69                                                  
CONECT   33   32   34   70                                                  
CONECT   34   33   35   17                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   14   71                                             
CONECT   38   37   39   72   73                                             
CONECT   39   38   40   13   10                                             
CONECT   40   39   74                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   22                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   37                                                            
CONECT   72   38                                                            
CONECT   73   38                                                            
CONECT   74   40                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  160    0
END

RDKit          3D

74 80  0  0  0  0  0  0  0  0999 V2000
    3.6053    2.5804    1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    1.4267    1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    1.0956    1.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416    0.7145    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209   -0.4336   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653   -1.7139   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -2.6646    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -3.8498    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352   -4.0548   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -3.1176   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -1.9485   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -1.1041   -2.3476 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670   -1.6801   -2.9097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3359   -1.1234   -2.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    0.0777   -1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    1.0690   -1.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    0.3242   -1.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2315    0.4505    0.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0675    0.6629    0.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0374    3.3353    1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279    4.6555    2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595    5.3716    1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    4.7293    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715    3.4042    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    2.6839    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5138    0.0908    1.1348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9289    0.6010    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2428   -0.9417    2.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -0.5800   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -0.8714   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -0.7035   -1.4913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -1.8572   -2.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026   -2.6644   -2.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436   -2.1354   -2.7100 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0177   -3.3142   -1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -3.0977   -2.4003 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8288   -4.0231   -3.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510    2.9344    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    2.3195    2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    3.4305    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634    0.0748    2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5569    1.1130    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    1.8908    2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313    0.9793   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1834   -0.2869   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307   -0.5309    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255   -2.4612    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -4.5913    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353   -4.9677   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -0.2482   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755   -1.6529   -4.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    1.3414   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878   -0.5820    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    0.7560    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878    2.6239    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179    5.1315    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226    6.4338    2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    5.3075    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    2.9520    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6144   -0.2356    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1836    1.4193    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0500    0.8877    2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867   -1.9061    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807   -0.6209    3.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804   -1.0132    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5412   -0.9524   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187   -1.4091   -1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -2.4311   -3.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -4.2626   -2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025   -3.1262   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -4.7095   -3.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 15 16  2  0
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 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  1  1
 29 31  1  0
 29 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  6
 11  6  1  0
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 39 10  1  0
 37 14  1  0
 34 17  1  0
 28 20  1  0
 28 23  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
 12 53  1  0
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 19 57  1  0
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 33 70  1  0
 37 71  1  6
 38 72  1  0
 38 73  1  0
 40 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₃₄N₄O₄

Average Mass

538.6480 Da

Monoisotopic Mass

538.25801 Da

IUPAC Name

(1S,4R,12S,14S,17Z,29S)-12,29-dihydroxy-19,19-dimethyl-7-(3-methylbut-2-en-1-yl)-3,5,16,21-tetraazaheptacyclo[14.13.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{20,28}.0^{22,27}]nonacosa-6(11),7,9,17,20(28),22,24,26-octaene-2,15-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=CC=CC2=C1N[C@@H]1N3[C@@H](C[C@]21O)C(=O)N1\C=C/C(C)(C)C2=C([C@H](O)[C@H]1C3=O)C1=CC=CC=C1N2

InChI Identifier

InChI=1S/C32H34N4O4/c1-17(2)12-13-18-8-7-10-20-24(18)34-30-32(20,40)16-22-28(38)35-15-14-31(3,4)27-23(19-9-5-6-11-21(19)33-27)26(37)25(35)29(39)36(22)30/h5-12,14-15,22,25-26,30,33-34,37,40H,13,16H2,1-4H3/b15-14-/t22-,25-,26-,30+,32-/m0/s1

InChI Key

UGFNMKNEBPTNSN-ICWYFLNUSA-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
Penicillium	NPAtlas	10705454

Species Where Detected

Species Name	Source	Reference
Penicillium simplicissimum	KNApSAcK Database	22123792

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	3.78	ALOGPS
logP	3.12	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.03	ChemAxon
pKa (Strongest Basic)	0.011	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	154.02 m³·mol⁻¹	ChemAxon
Polarizability	59.03 Å³	ChemAxon
Number of Rings	7	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

NPA001105

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436363

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101007611

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Okaramine P (NP0003187)

MOL for NP0003187 (Okaramine P)

3D MOL for NP0003187 (Okaramine P)

3D SDF for NP0003187 (Okaramine P)

3D-SDF for NP0003187 (Okaramine P)

PDB for NP0003187 (Okaramine P)

3D PDB for NP0003187 (Okaramine P)

SMILES for NP0003187 (Okaramine P)

INCHI for NP0003187 (Okaramine P)

Structure for NP0003187 (Okaramine P)

3D Structure for NP0003187 (Okaramine P)