NP-MRD: Showing NP-Card for renieramycin S (NP0026041)

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Record Information

Version

2.0

Created at

2021-06-19 18:00:11 UTC

Updated at

2021-06-29 23:51:20 UTC

NP-MRD ID

NP0026041

Secondary Accession Numbers

None

Natural Product Identification

Common Name

renieramycin S

Provided By

JEOL Database JEOL Logo

Description

renieramycin S is found in Xestospongia sp. renieramycin S was first documented in 2004 (Amnuoypol, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120003D          

 72 76  0  0  0  0            999 V2000
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   -0.8756   -3.7775   -3.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -3.3065   -2.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -4.0936   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -1.9402   -2.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914   -0.9556   -2.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -1.9753   -1.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -0.7142   -1.1981 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6121   -0.1848    0.2282 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4586    1.0272    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622    2.2707    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003    2.5673    0.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.6276    0.2813   -4.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616    0.7302   -5.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232    0.9658   -2.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0766    1.6522    1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883    0.7800    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904   -0.3384    0.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3798   -1.9578    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3110   -1.3660    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6768   -1.9410   -4.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   -3.1810   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5936   -2.3734   -3.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    0.5141   -6.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    0.2083   -4.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    1.8126   -5.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1112    4.1293    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 16  1  0  0  0  0
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 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
M  END

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
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  1 44  1  0
 37 69  1  0
 37 70  1  0
 37 71  1  0
 39 72  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
M  END


  Mrv1652306192120003D          

 72 76  0  0  0  0            999 V2000
   -0.8390   -3.1160   -4.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -3.7775   -3.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -3.3065   -2.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -4.0936   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -1.9402   -2.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914   -0.9556   -2.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -1.9753   -1.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -0.7142   -1.1981 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6121   -0.1848    0.2282 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4586    1.0272    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622    2.2707    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003    2.5673    0.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2804    1.3805   -0.1634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8342    1.5996   -0.0252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5447    0.5958   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4136   -0.2779    1.7089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020    0.3213    2.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044    0.7605    3.7602 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    0.0554    0.3680 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2059    1.4543    1.4102 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5522    1.9320    1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -1.5586   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0166   -2.6416   -0.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570   -1.1935   -2.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817   -2.2227   -3.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -0.0277   -3.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    0.2813   -4.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616    0.7302   -5.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232    0.9658   -2.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    2.0640   -2.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    3.4297    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    4.5638    1.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558    3.1754    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664    4.3764    1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445    1.9319    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766    1.6522    1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883    0.7800    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904   -0.3384    0.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -2.7867   -5.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3903    3.4262   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    1.3822   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3798   -1.9578    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8103   -1.0028    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306   -0.0581    2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -1.3660    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397    1.3975    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    2.9962    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    1.8437    2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6768   -1.9410   -4.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   -3.1810   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5936   -2.3734   -3.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    0.5141   -6.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    0.2083   -4.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    1.8126   -5.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524    4.8458    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112    4.1293    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629    5.1132    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1667    0.6810    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 16  1  0  0  0  0
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 32 33  2  0  0  0  0
 11 10  2  0  0  0  0
 25 26  2  0  0  0  0
 15 16  2  0  0  0  0
 19 20  1  0  0  0  0
 27 29  2  0  0  0  0
 23 24  1  0  0  0  0
 29 32  1  0  0  0  0
  9 51  1  1  0  0  0
 36 38  2  0  0  0  0
  9  8  1  0  0  0  0
 11 12  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
  7  5  1  0  0  0  0
  9 22  1  0  0  0  0
  5  6  2  0  0  0  0
 13 12  1  0  0  0  0
  5  3  1  0  0  0  0
 13 22  1  0  0  0  0
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 32 15  1  0  0  0  0
  3  2  2  0  0  0  0
 16 25  1  0  0  0  0
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  2  1  1  0  0  0  0
 25 27  1  0  0  0  0
 34 35  2  0  0  0  0
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 40 41  2  0  0  0  0
 22 19  1  0  0  0  0
 20 21  3  0  0  0  0
 19 18  1  0  0  0  0
 14 55  1  6  0  0  0
 18 23  1  0  0  0  0
 18 58  1  1  0  0  0
 27 28  1  0  0  0  0
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 40 10  1  0  0  0  0
 30 31  1  0  0  0  0
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 13 54  1  6  0  0  0
 19 59  1  1  0  0  0
 17 56  1  0  0  0  0
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 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
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  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
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 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026041

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)C2=C(C1=O)[C@@]([H])(N1[C@@]([H])(C#N)[C@@]3([H])N(C([H])([H])[H])[C@]([H])(C4=C(C(=O)C(=C(OC([H])([H])[H])C4=O)C([H])([H])[H])C3([H])[H])[C@@]1([H])C2([H])[H])C([H])([H])OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H31N3O8/c1-7-12(2)30(39)41-11-20-21-15(24(34)13(3)26(36)27(21)37)9-18-23-22-16(25(35)14(4)29(40-6)28(22)38)8-17(32(23)5)19(10-31)33(18)20/h7,17-20,23,36H,8-9,11H2,1-6H3/b12-7-/t17-,18+,19-,20-,23-/m0/s1

> <INCHI_KEY>
FSDHSSHYVUZGFT-KBMAVVQHSA-N

> <FORMULA>
C30H31N3O8

> <MOLECULAR_WEIGHT>
561.591

> <EXACT_MASS>
561.21111497

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.5731498730251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,10R,12R,13S)-12-cyano-7-hydroxy-18-methoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.572669653333334

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.594663920958022

> <JCHEM_PKA_STRONGEST_BASIC>
2.2395603653591216

> <JCHEM_POLAR_SURFACE_AREA>
154.31

> <JCHEM_REFRACTIVITY>
150.10009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,10R,12R,13S)-12-cyano-7-hydroxy-18-methoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
   -0.8390   -3.1160   -4.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -3.7775   -3.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -3.3065   -2.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -4.0936   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -1.9402   -2.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914   -0.9556   -2.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -1.9753   -1.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -0.7142   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121   -0.1848    0.2282 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4586    1.0272    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622    2.2707    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003    2.5673    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    1.3805   -0.1634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8342    1.5996   -0.0252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5447    0.5958   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8105   -0.9533    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519    0.0529    1.8288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4136   -0.2779    1.7089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020    0.3213    2.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2059    1.4543    1.4102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    1.9320    1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -1.5586   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4025   -0.0277   -3.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3569    4.5638    1.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558    3.1754    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664    4.3764    1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445    1.9319    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766    1.6522    1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883    0.7800    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904   -0.3384    0.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -2.7867   -5.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1614   -2.2606   -4.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1105   -4.9812   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6962    0.0236   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3903    3.4262   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8103   -1.0028    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306   -0.0581    2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -1.3660    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397    1.3975    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    2.9962    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    1.8437    2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6768   -1.9410   -4.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   -3.1810   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5936   -2.3734   -3.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    0.5141   -6.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    0.2083   -4.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    1.8126   -5.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524    4.8458    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112    4.1293    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629    5.1132    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1667    0.6810    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 16  1  0
 11 34  1  0
 32 33  2  0
 11 10  2  0
 25 26  2  0
 15 16  2  0
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 23 24  1  0
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  9 51  1  1
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 32 15  1  0
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 31 68  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.839  -3.116  -4.835  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.876  -3.777  -3.493  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.398  -3.307  -2.325  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.478  -4.094  -1.051  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.179  -1.940  -2.221  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.291  -0.956  -2.769  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.272  -1.975  -1.423  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.934  -0.714  -1.198  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.612  -0.185   0.228  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.459   1.027   0.555  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.962   2.271   0.657  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.500   2.567   0.449  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.280   1.381  -0.163  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.834   1.600  -0.025  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.545   0.596  -0.914  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.983  -0.579  -0.439  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.811  -0.953   1.011  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.952   0.053   1.829  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.414  -0.278   1.709  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.302   0.321   2.869  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.904   0.761   3.760  0.00  0.00           N+0
HETATM   22  N   UNK     0       0.154   0.055   0.368  0.00  0.00           N+0
HETATM   23  N   UNK     0      -2.206   1.454   1.410  0.00  0.00           N+0
HETATM   24  C   UNK     0      -3.552   1.932   1.708  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.650  -1.559  -1.319  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.017  -2.642  -0.874  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.857  -1.194  -2.744  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.582  -2.223  -3.562  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.402  -0.028  -3.234  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.628   0.281  -4.572  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.462   0.730  -5.260  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.723   0.966  -2.337  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.346   2.064  -2.735  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.821   3.430   1.017  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.357   4.564   1.058  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.256   3.175   1.311  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.066   4.376   1.694  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.745   1.932   1.226  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.077   1.652   1.489  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.888   0.780   0.842  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.390  -0.338   0.770  0.00  0.00           O+0
HETATM   42  H   UNK     0      -1.843  -2.787  -5.119  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.494  -3.837  -5.584  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.161  -2.261  -4.881  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.331  -4.768  -3.500  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.517  -4.429  -0.741  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.111  -4.981  -1.158  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.905  -3.484  -0.248  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.696   0.024  -1.974  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.005  -0.922  -1.299  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.873  -1.002   0.915  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.073   2.865   1.414  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.390   3.426  -0.225  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.050   1.382  -1.238  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.071   2.625  -0.336  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.380  -1.958   1.095  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.810  -1.003   1.463  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.231  -0.058   2.886  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.311  -1.366   1.823  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.340   1.397   1.167  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.638   2.996   1.461  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.757   1.844   2.780  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.677  -1.941  -4.615  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.053  -3.181  -3.530  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.594  -2.373  -3.171  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.602   0.514  -6.323  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.558   0.208  -4.929  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.348   1.813  -5.157  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.652   4.846   2.592  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.111   4.129   1.907  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.063   5.113   0.884  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.167   0.681   1.381  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3   45    1                                                  
CONECT    3    5    4    2                                                  
CONECT    4    3   46   47   48                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9    7   49   50                                             
CONECT    9   51    8   10   22                                             
CONECT   10   11    9   40                                                  
CONECT   11   34   10   12                                                  
CONECT   12   11   13   52   53                                             
CONECT   13   12   22   14   54                                             
CONECT   14   13   55   15   23                                             
CONECT   15   16   32   14                                                  
CONECT   16   17   15   25                                                  
CONECT   17   18   16   56   57                                             
CONECT   18   17   19   23   58                                             
CONECT   19   20   22   18   59                                             
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22    9   13   19                                                  
CONECT   23   24   18   14                                                  
CONECT   24   23   60   61   62                                             
CONECT   25   26   16   27                                                  
CONECT   26   25                                                            
CONECT   27   29   25   28                                                  
CONECT   28   27   63   64   65                                             
CONECT   29   27   32   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   66   67   68                                             
CONECT   32   33   29   15                                                  
CONECT   33   32                                                            
CONECT   34   11   35   36                                                  
CONECT   35   34                                                            
CONECT   36   38   34   37                                                  
CONECT   37   36   69   70   71                                             
CONECT   38   36   40   39                                                  
CONECT   39   38   72                                                       
CONECT   40   38   41   10                                                  
CONECT   41   40                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   37                                                            
CONECT   70   37                                                            
CONECT   71   37                                                            
CONECT   72   39                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  152    0
END

RDKit          3D

72 76  0  0  0  0  0  0  0  0999 V2000
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   -4.0527   -3.1810   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5936   -2.3734   -3.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    0.5141   -6.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    0.2083   -4.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    1.8126   -5.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524    4.8458    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112    4.1293    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629    5.1132    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1667    0.6810    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 16  1  0
 11 34  1  0
 32 33  2  0
 11 10  2  0
 25 26  2  0
 15 16  2  0
 19 20  1  0
 27 29  2  0
 23 24  1  0
 29 32  1  0
  9 51  1  1
 36 38  2  0
  9  8  1  0
 11 12  1  0
  8  7  1  0
 10  9  1  0
  7  5  1  0
  9 22  1  0
  5  6  2  0
 13 12  1  0
  5  3  1  0
 13 22  1  0
  3  4  1  0
 32 15  1  0
  3  2  2  0
 16 25  1  0
  2 45  1  0
  2  1  1  0
 25 27  1  0
 34 35  2  0
 36 34  1  0
 36 37  1  0
 38 40  1  0
 38 39  1  0
 13 14  1  0
 40 41  2  0
 22 19  1  0
 20 21  3  0
 19 18  1  0
 14 55  1  6
 18 23  1  0
 18 58  1  1
 27 28  1  0
 14 15  1  0
 29 30  1  0
 40 10  1  0
 30 31  1  0
 14 23  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  6
 19 59  1  1
 17 56  1  0
 17 57  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
  8 49  1  0
  8 50  1  0
  4 46  1  0
  4 47  1  0
  4 48  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 37 69  1  0
 37 70  1  0
 37 71  1  0
 39 72  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₁N₃O₈

Average Mass

561.5910 Da

Monoisotopic Mass

561.21111 Da

IUPAC Name

[(1R,2R,10R,12R,13S)-12-cyano-7-hydroxy-18-methoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=O)C2=C(C1=O)[C@@]([H])(N1[C@@]([H])(C#N)[C@@]3([H])N(C([H])([H])[H])[C@]([H])(C4=C(C(=O)C(=C(OC([H])([H])[H])C4=O)C([H])([H])[H])C3([H])[H])[C@@]1([H])C2([H])[H])C([H])([H])OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H31N3O8/c1-7-12(2)30(39)41-11-20-21-15(24(34)13(3)26(36)27(21)37)9-18-23-22-16(25(35)14(4)29(40-6)28(22)38)8-17(32(23)5)19(10-31)33(18)20/h7,17-20,23,36H,8-9,11H2,1-6H3/b12-7-/t17-,18+,19-,20-,23-/m0/s1

InChI Key

FSDHSSHYVUZGFT-KBMAVVQHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xestospongia sp.	JEOL database	Amnuoypol, S., et al, J. Nat. Prod. 67, 1023 (2004)

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	2.04	ALOGPS
logP	2.57	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	5.59	ChemAxon
pKa (Strongest Basic)	2.24	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	154.31 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	150.1 m³·mol⁻¹	ChemAxon
Polarizability	56.57 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

Not Available

References

General References

Amnuoypol, S., et al. (2004). Amnuoypol, S., et al, J. Nat. Prod. 67, 1023 (2004). J. Nat. Prod..

Showing NP-Card for renieramycin S (NP0026041)

MOL for NP0026041 (renieramycin S)

3D MOL for NP0026041 (renieramycin S)

3D SDF for NP0026041 (renieramycin S)

3D-SDF for NP0026041 (renieramycin S)

PDB for NP0026041 (renieramycin S)

3D PDB for NP0026041 (renieramycin S)

SMILES for NP0026041 (renieramycin S)

INCHI for NP0026041 (renieramycin S)

Structure for NP0026041 (renieramycin S)

3D Structure for NP0026041 (renieramycin S)