NP-MRD: Showing NP-Card for Preussiadin B (NP0012909)

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Record Information

Version

2.0

Created at

2021-01-05 22:26:52 UTC

Updated at

2021-07-15 17:13:03 UTC

NP-MRD ID

NP0012909

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Preussiadin B

Provided By

NPAtlas

Description

Preussiadin B is found in Preussia typharum. Based on a literature review very few articles have been published on (1R,2S,3R,11S,14R)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-18-methyl-13,17-dioxo-14-(propan-2-yl)-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]Octadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.0¹,¹².0³,¹¹.0⁴,⁹]Icosa-4,6,8-triene-13,19-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012122003D          

 83 92  0  0  0  0            999 V2000
   -4.4167    2.2775    2.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899    2.6142    1.4481 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.8417    1.3533    0.7688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1857    0.1049    0.9166 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -1.5918   -0.0826 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -0.8513   -0.5878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0271    0.3537   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    0.3422   -2.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7920    2.6796   -1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
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  7 12  1  0  0  0  0
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M  END

     RDKit          3D

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   -2.3680   -2.3276   -3.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -0.0263   -3.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -0.4814   -5.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -1.7453   -5.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318   -2.5521   -3.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -2.8871   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -1.9262    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197    0.6768    2.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636    1.2152    3.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    2.7014    2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119    3.2855    3.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    4.2052    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  4  2  1  0
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  5  6  1  0
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 39 15  1  0
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 42 78  1  0
 43 79  1  0
 44 80  1  0
 45 81  1  0
 47 82  1  0
 48 83  1  1
M  END


  Mrv1652307012122003D          

 83 92  0  0  0  0            999 V2000
   -4.4167    2.2775    2.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899    2.6142    1.4481 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.8417    1.3533    0.7688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1857    0.1049    0.9166 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -1.5918   -0.0826 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0271    0.3537   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7920    2.6796   -1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5235   -1.8162   -0.4417 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6348    0.0322    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789   -0.9351    1.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614    1.3815    1.4816 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8033    1.4064    2.8520 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3505    2.6612    3.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    1.8890    0.2879 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    3.6364   -0.7607 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    3.2287   -2.2008 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0087    1.3187   -1.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4480   -1.9262    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0636    1.2152    3.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    2.7014    2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119    3.2855    3.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    4.2052    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336    4.1755    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 10  4  1  0  0  0  0
 48 14  1  0  0  0  0
  4 50  1  1  0  0  0
 49  7  1  0  0  0  0
 23 15  1  0  0  0  0
 34 24  1  0  0  0  0
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 39 15  1  0  0  0  0
 21 16  1  0  0  0  0
 37 27  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
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  2 55  1  1  0  0  0
  3 56  1  0  0  0  0
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  3 58  1  0  0  0  0
 11 59  1  0  0  0  0
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 28 70  1  0  0  0  0
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 29 72  1  0  0  0  0
 38 73  1  0  0  0  0
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 47 82  1  0  0  0  0
 48 83  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0012909

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]12SSSS[C@@]3(N(C1=O)[C@]1([H])N([H])C4=C([H])C([H])=C([H])C([H])=C4[C@@]1([C@]3([H])O[H])[C@@]13C4=C([H])C([H])=C([H])C([H])=C4N([H])[C@]1([H])N1C(=O)[C@@]4(SS[C@]1(C(=O)N4C([H])([H])[H])[C@@]3([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N2C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H32N6O7S6/c1-14(2)30-26(45)38-22-28(15-9-5-8-12-18(15)34-22,19(40)31(38,48-47-30)25(44)36(30)4)29-16-10-6-7-11-17(16)33-21(29)37-23(42)27(13-39)35(3)24(43)32(37,20(29)41)49-51-50-46-27/h5-12,14,19-22,33-34,39-41H,13H2,1-4H3/t19-,20-,21-,22+,27+,28+,29-,30-,31-,32+/m0/s1

> <INCHI_KEY>
HEIXSBSYEOOAIS-ILQIMMDPSA-N

> <FORMULA>
C32H32N6O7S6

> <MOLECULAR_WEIGHT>
805.0

> <EXACT_MASS>
804.065674438

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
76.49723481969863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,11S,14R)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-18-methyl-13,17-dioxo-14-(propan-2-yl)-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.0^{1,12}.0^{3,11}.0^{4,9}]icosa-4,6,8-triene-13,19-dione

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.8935506836666667

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.363278822976302

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.796777979410145

> <JCHEM_PKA_STRONGEST_BASIC>
2.2145946752353267

> <JCHEM_POLAR_SURFACE_AREA>
165.99

> <JCHEM_REFRACTIVITY>
198.8175

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,11S,14R)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-isopropyl-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.0^{1,12}.0^{3,11}.0^{4,9}]icosa-4,6,8-triene-13,19-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 92  0  0  0  0  0  0  0  0999 V2000
   -4.4167    2.2775    2.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899    2.6142    1.4481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5031    3.1314    0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417    1.3533    0.7688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1857    0.1049    0.9166 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -1.5918   -0.0826 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -0.8513   -0.5878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0271    0.3537   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    0.3422   -2.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654    1.4834   -0.6492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920    2.6796   -1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835   -1.8192   -1.2348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6734   -1.8086   -2.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -1.8162   -0.4417 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6025   -0.9466   -0.8820 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7879   -0.6097   -3.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433   -0.8427   -4.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -1.5518   -4.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -1.9973   -3.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -1.7679   -2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7820   -1.3539    0.0413 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5153   -0.1629    0.3275 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    0.0322    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789   -0.9351    1.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614    1.3815    1.4816 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8033    1.4064    2.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505    2.6612    3.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    1.8890    0.2879 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    3.6364   -0.7607 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    3.2287   -2.2008 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    1.2350   -1.9912 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    0.9688   -0.3728 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0195    2.1899    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    3.0720    0.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    2.3743    1.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    3.5470    2.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    0.5072   -0.5338 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0087    1.3187   -1.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -3.2393   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -4.1943   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -5.4939   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520   -5.8310    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -4.8918    1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704   -3.6063    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726   -2.5386    1.6094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -1.3539    0.9237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0665   -0.4506    0.6616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    0.6899    1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900    1.0748    2.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104    2.5607    3.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    1.1893    3.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295    2.7787    3.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702    3.3216    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8473    2.6437    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155    4.2518    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3364    2.9984    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6964    2.5860   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183    3.6006   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    2.8184   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -2.8426   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680   -2.3276   -3.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -0.0263   -3.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -0.4814   -5.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -1.7453   -5.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318   -2.5521   -3.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -2.8871   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -1.9262    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197    0.6768    2.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636    1.2152    3.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    2.7014    2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119    3.2855    3.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    4.2052    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336    4.1755    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291    0.7700    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    2.0883   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891   -4.0353   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -6.2395   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706   -6.8384    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -5.1757    2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -2.5566    2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718   -0.8987    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  0
  7  8  1  6
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  1
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 34 33  1  6
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 34 39  1  0
 39 40  1  0
 14 41  1  1
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 10  4  1  0
 48 14  1  0
  4 50  1  1
 49  7  1  0
 23 15  1  0
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 39 15  1  0
 21 16  1  0
 37 27  1  0
  1 52  1  0
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  2 55  1  1
  3 56  1  0
  3 57  1  0
  3 58  1  0
 11 59  1  0
 11 60  1  0
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 12 62  1  6
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 18 65  1  0
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 22 68  1  0
 23 69  1  1
 28 70  1  0
 28 71  1  0
 29 72  1  0
 38 73  1  0
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 38 75  1  0
 39 76  1  1
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 42 78  1  0
 43 79  1  0
 44 80  1  0
 45 81  1  0
 47 82  1  0
 48 83  1  1
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.417   2.277   2.928  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.190   2.614   1.448  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.503   3.131   0.928  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.842   1.353   0.769  0.00  0.00           C+0
HETATM    5  S   UNK     0      -5.186   0.105   0.917  0.00  0.00           S+0
HETATM    6  S   UNK     0      -4.287  -1.592  -0.083  0.00  0.00           S+0
HETATM    7  C   UNK     0      -2.666  -0.851  -0.588  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.027   0.354  -1.344  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.845   0.342  -2.589  0.00  0.00           O+0
HETATM   10  N   UNK     0      -3.565   1.483  -0.649  0.00  0.00           N+0
HETATM   11  C   UNK     0      -3.792   2.680  -1.424  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.784  -1.819  -1.235  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.673  -1.809  -2.592  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.524  -1.816  -0.442  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.603  -0.947  -0.882  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.166  -1.064  -2.220  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.788  -0.610  -3.465  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.543  -0.843  -4.593  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.732  -1.552  -4.529  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.095  -1.997  -3.275  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.347  -1.768  -2.153  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.616  -2.169  -0.817  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.782  -1.354   0.041  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.515  -0.163   0.328  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.635   0.032   1.151  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.279  -0.935   1.674  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.161   1.381   1.482  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.803   1.406   2.852  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.351   2.661   3.104  0.00  0.00           O+0
HETATM   30  S   UNK     0       5.444   1.889   0.288  0.00  0.00           S+0
HETATM   31  S   UNK     0       4.900   3.636  -0.761  0.00  0.00           S+0
HETATM   32  S   UNK     0       3.398   3.229  -2.201  0.00  0.00           S+0
HETATM   33  S   UNK     0       2.733   1.235  -1.991  0.00  0.00           S+0
HETATM   34  C   UNK     0       1.964   0.969  -0.373  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.019   2.190   0.465  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.139   3.072   0.386  0.00  0.00           O+0
HETATM   37  N   UNK     0       3.089   2.374   1.380  0.00  0.00           N+0
HETATM   38  C   UNK     0       3.147   3.547   2.234  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.500   0.507  -0.534  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.009   1.319  -1.545  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.179  -3.239  -0.212  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.479  -4.194  -0.920  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.652  -5.494  -0.417  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.152  -5.831   0.814  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.514  -4.892   1.542  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.670  -3.606   1.016  0.00  0.00           C+0
HETATM   47  N   UNK     0      -1.373  -2.539   1.609  0.00  0.00           N+0
HETATM   48  C   UNK     0      -1.006  -1.354   0.924  0.00  0.00           C+0
HETATM   49  N   UNK     0      -2.067  -0.451   0.662  0.00  0.00           N+0
HETATM   50  C   UNK     0      -2.638   0.690   1.340  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.090   1.075   2.389  0.00  0.00           O+0
HETATM   52  H   UNK     0      -3.510   2.561   3.501  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.580   1.189   3.072  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.330   2.779   3.316  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.370   3.322   1.369  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.847   2.644   0.007  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.415   4.252   0.823  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.336   2.998   1.665  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.696   2.586  -2.094  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.818   3.601  -0.841  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.946   2.818  -2.162  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.296  -2.843  -1.037  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.368  -2.328  -3.067  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.101  -0.026  -3.629  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.240  -0.481  -5.579  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.338  -1.745  -5.397  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.032  -2.552  -3.242  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.263  -2.887  -0.478  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.448  -1.926   0.910  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.620   0.677   2.860  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.064   1.215   3.656  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.320   2.701   2.911  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.112   3.285   3.317  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.001   4.205   1.990  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.234   4.176   2.067  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.029   0.770   0.396  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.502   2.088  -1.221  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.889  -4.035  -1.931  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.181  -6.239  -0.998  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.271  -6.838   1.236  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.901  -5.176   2.510  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.055  -2.557   2.414  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.172  -0.899   1.513  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3    4   55                                             
CONECT    3    2   56   57   58                                             
CONECT    4    2    5   10   50                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12   49                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11    4                                                  
CONECT   11   10   59   60   61                                             
CONECT   12    7   13   14   62                                             
CONECT   13   12   63                                                       
CONECT   14   12   15   41   48                                             
CONECT   15   14   16   23   39                                             
CONECT   16   15   17   21                                                  
CONECT   17   16   18   64                                                  
CONECT   18   17   19   65                                                  
CONECT   19   18   20   66                                                  
CONECT   20   19   21   67                                                  
CONECT   21   20   22   16                                                  
CONECT   22   21   23   68                                                  
CONECT   23   22   24   15   69                                             
CONECT   24   23   25   34                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30   37                                             
CONECT   28   27   29   70   71                                             
CONECT   29   28   72                                                       
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39   24                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   27                                                  
CONECT   38   37   73   74   75                                             
CONECT   39   34   40   15   76                                             
CONECT   40   39   77                                                       
CONECT   41   14   42   46                                                  
CONECT   42   41   43   78                                                  
CONECT   43   42   44   79                                                  
CONECT   44   43   45   80                                                  
CONECT   45   44   46   81                                                  
CONECT   46   45   47   41                                                  
CONECT   47   46   48   82                                                  
CONECT   48   47   49   14   83                                             
CONECT   49   48   50    7                                                  
CONECT   50   49   51    4                                                  
CONECT   51   50                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   38                                                            
CONECT   74   38                                                            
CONECT   75   38                                                            
CONECT   76   39                                                            
CONECT   77   40                                                            
CONECT   78   42                                                            
CONECT   79   43                                                            
CONECT   80   44                                                            
CONECT   81   45                                                            
CONECT   82   47                                                            
CONECT   83   48                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  184    0
END

RDKit          3D

83 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₃₂N₆O₇S₆

Average Mass

805.0000 Da

Monoisotopic Mass

804.06567 Da

IUPAC Name

(1R,2S,3R,11S,14R)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-18-methyl-13,17-dioxo-14-(propan-2-yl)-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.0^{1,12}.0^{3,11}.0^{4,9}]icosa-4,6,8-triene-13,19-dione

Traditional Name

(1R,2S,3R,11S,14R)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-isopropyl-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.0^{1,12}.0^{3,11}.0^{4,9}]icosa-4,6,8-triene-13,19-dione

CAS Registry Number

Not Available

SMILES

CC(C)[C@]12SS[C@@]3([C@@H](O)[C@]4([C@H](NC5=CC=CC=C45)N3C1=O)[C@@]13[C@H](O)[C@@]45SSSS[C@@](CO)(N(C)C4=O)C(=O)N5[C@@H]1NC1=CC=CC=C31)C(=O)N2C

InChI Identifier

InChI=1S/C32H32N6O7S6/c1-14(2)30-26(45)38-22-28(15-9-5-8-12-18(15)34-22,19(40)31(38,48-47-30)25(44)36(30)4)29-16-10-6-7-11-17(16)33-21(29)37-23(42)27(13-39)35(3)24(43)32(37,20(29)41)49-51-50-46-27/h5-12,14,19-22,33-34,39-41H,13H2,1-4H3/t19-,20-,21-,22+,27+,28+,29-,30-,31-,32+/m0/s1

InChI Key

HEIXSBSYEOOAIS-ILQIMMDPSA-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
Preussia typharum	NPAtlas	24893224

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	3.11	ALOGPS
logP	3.89	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.8	ChemAxon
pKa (Strongest Basic)	2.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	165.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	198.82 m³·mol⁻¹	ChemAxon
Polarizability	76.5 Å³	ChemAxon
Number of Rings	10	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

NPA012707

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

102339133

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Preussiadin B (NP0012909)

MOL for NP0012909 (Preussiadin B)

3D MOL for NP0012909 (Preussiadin B)

3D SDF for NP0012909 (Preussiadin B)

3D-SDF for NP0012909 (Preussiadin B)

PDB for NP0012909 (Preussiadin B)

3D PDB for NP0012909 (Preussiadin B)

SMILES for NP0012909 (Preussiadin B)

INCHI for NP0012909 (Preussiadin B)

Structure for NP0012909 (Preussiadin B)

3D Structure for NP0012909 (Preussiadin B)