NP-MRD: Showing NP-Card for Neoviridogrisein III (NP0062075)

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Record Information

Version

2.0

Created at

2022-04-28 06:45:03 UTC

Updated at

2022-04-28 06:45:03 UTC

NP-MRD ID

NP0062075

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neoviridogrisein III

Description

N-[(6R,9R,12R,15S,16S,19R,23R,24aR)-9-ethyl-7,17,23-trihydroxy-2,5,11,15-tetramethyl-6-[(2S)-3-methylbutan-2-yl]-19-(2-methylpropyl)-1,4,10,13,20-pentaoxo-12-phenyl-1H,2H,3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,19H,20H,22H,23H,24H,24aH-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-16-yl]-3-hydroxypyridine-2-carboximidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Neoviridogrisein III is found in Streptomyces griseoviridis P8648. Based on a literature review very few articles have been published on N-[(6R,9R,12R,15S,16S,19R,23R,24aR)-9-ethyl-7,17,23-trihydroxy-2,5,11,15-tetramethyl-6-[(2S)-3-methylbutan-2-yl]-19-(2-methylpropyl)-1,4,10,13,20-pentaoxo-12-phenyl-1H,2H,3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,19H,20H,22H,23H,24H,24aH-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-16-yl]-3-hydroxypyridine-2-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208452D          

 64 67  0  0  1  0            999 V2000
   10.9151    1.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2577    0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0789    0.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7790    0.2400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1216   -0.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6429   -1.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9855   -1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8216   -1.1039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4791   -0.3533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578   -0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1791   -0.9467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3153    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4940    0.5543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1514    1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6301    1.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302    1.3834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9876    2.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663    2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    2.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    3.5564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    4.2283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4237    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4160    4.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7662    3.3992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5875    3.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9301    2.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7513    2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436    3.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    1.7410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5725    2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300    3.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    3.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5299    3.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8725    3.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3938    2.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0662    3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2449    4.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9023    4.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    5.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3810    5.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    6.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    6.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3384    6.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6810    6.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2023    5.4150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172    6.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3025    3.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599    4.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387    4.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4386    5.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    2.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040    1.2315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7223    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    0.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0153   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578    0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3430   -1.7758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6855   -2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5068   -2.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2069   -3.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217   -1.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9428   -0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973    1.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 25 36  1  6  0  0  0
 24 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 41 46  1  0  0  0  0
 20 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 17 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 16 53  1  0  0  0  0
 52 54  1  1  0  0  0
 13 55  1  0  0  0  0
  9 56  1  0  0  0  0
  8 57  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 57 61  1  6  0  0  0
  4 62  1  6  0  0  0
 62 63  1  0  0  0  0
  1 64  1  0  0  0  0
M  END

     RDKit          3D

128131  0  0  0  0  0  0  0  0999 V2000
    0.4274    2.0128    3.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    1.2874    1.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    1.9801    1.0748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3314    2.0116    1.9937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723    1.2283    2.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5984    1.8561    2.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -0.2525    1.9864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2643   -0.8540    3.1583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2890   -2.3782    2.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -0.6907    4.4820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3776    0.7396    4.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918   -1.3979    5.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851   -0.6849    0.7786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7012   -0.3868    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556   -1.3692   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144   -1.1254   -1.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1343   -2.9229   -1.4076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -3.3957   -2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5460   -2.8431   -3.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803   -3.2688   -0.9445 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0259   -5.5521   -0.5654 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.6187   -3.7429    1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856   -2.6371    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -1.5224   -2.9164 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -0.2172   -3.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169    0.0822   -4.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134    0.7500   -2.1329 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5085    2.0001   -2.2488 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920    2.6062   -1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    2.0047   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    3.8828   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5360   -2.5788 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.7142   -2.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    6.3026   -1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3387    5.6435   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3291    3.0373   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585    2.1592   -1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018    1.8312   -2.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277    2.3533   -2.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    3.8932   -0.3885 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467    4.6402   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    3.3677    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9116   -0.9750    6.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124   -2.4710    5.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3228   -1.3333    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1015    0.2018    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9393    0.0577   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9924   -3.2121    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60125  1  0
M  END


  Mrv1652304282208452D          

 64 67  0  0  1  0            999 V2000
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    9.6810    6.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 62  1  6  0  0  0
 62 63  1  0  0  0  0
  1 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062075

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1NC(=O)[C@@H]([C@@H](C)C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)C2=C(O)C=CC=N2)[C@H](C)OC(=O)[C@H](N(C)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H64N8O11/c1-11-30-42(60)52(10)38(28-16-13-12-14-17-28)45(63)64-27(7)35(49-40(58)36-33(55)18-15-19-46-36)39(57)48-31(20-24(2)3)43(61)53-22-29(54)21-32(53)44(62)50(8)23-34(56)51(9)37(41(59)47-30)26(6)25(4)5/h12-19,24-27,29-32,35,37-38,54-55H,11,20-23H2,1-10H3,(H,47,59)(H,48,57)(H,49,58)/t26-,27-,29+,30+,31+,32+,35-,37+,38+/m0/s1

> <INCHI_KEY>
RAQOIYFNECDUMG-RWUKBHLGSA-N

> <FORMULA>
C45H64N8O11

> <MOLECULAR_WEIGHT>
893.052

> <EXACT_MASS>
892.469454913

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
93.57997897413429

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(6R,9R,12R,15S,16S,19R,23R,24aR)-9-ethyl-23-hydroxy-2,5,11,15-tetramethyl-6-[(2S)-3-methylbutan-2-yl]-19-(2-methylpropyl)-1,4,7,10,13,17,20-heptaoxo-12-phenyl-docosahydro-1H-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-16-yl]-3-hydroxypyridine-2-carboxamide

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
1.4145571183333332

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.889499214383687

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.529886026294019

> <JCHEM_PKA_STRONGEST_BASIC>
1.5727415714188349

> <JCHEM_POLAR_SURFACE_AREA>
248.18999999999994

> <JCHEM_REFRACTIVITY>
231.72830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(6R,9R,12R,15S,16S,19R,23R,24aR)-9-ethyl-23-hydroxy-2,5,11,15-tetramethyl-6-[(2S)-3-methylbutan-2-yl]-19-(2-methylpropyl)-1,4,7,10,13,17,20-heptaoxo-12-phenyl-dodecahydro-3H-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-16-yl]-3-hydroxypyridine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  N   UNK     0      20.375   3.103   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      21.014   1.702   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      22.547   1.556   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      20.121   0.448   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      20.760  -0.953   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      19.867  -2.207   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      20.506  -3.608   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      18.334  -2.061   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      17.694  -0.660   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      16.161  -0.513   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.268  -1.767   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.522   0.888   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      13.989   1.035   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      13.349   2.436   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.243   3.690   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.816   2.582   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      11.177   3.983   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      12.070   5.238   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.603   5.091   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.431   6.639   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      12.325   7.893   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      13.858   7.746   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.843   9.286   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.497   6.345   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.030   6.199   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.669   4.798   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      18.202   4.651   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.188   6.191   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.842   3.250   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.735   4.504   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.096   5.905   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.989   7.159   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.522   7.013   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.162   5.612   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.268   4.358   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.924   7.453   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      15.391   7.599   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      14.751   9.000   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.597  10.020   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      15.645  10.255   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.005  11.656   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.899  12.910   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.432  12.763   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.071  11.362   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      17.178  10.108   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0      13.472  11.802   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.898   6.785   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.259   8.186   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.726   8.333   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.152   9.441   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.647   3.808   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.341   2.299   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.682   1.541   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.940   1.659   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      13.095  -0.220   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      18.588   0.595   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.440  -3.315   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      18.080  -4.716   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      19.613  -4.862   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.186  -5.970   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.907  -3.168   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      21.654   0.301   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      22.293  -1.100   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      21.835   3.593   0.000  0.00  0.00           C+0
CONECT    1    2   29   64                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   62                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   57                                                  
CONECT    9    8   10   56                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   55                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   53                                                  
CONECT   17   16   18   51                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   47                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   37                                                  
CONECT   25   24   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    1   30                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   25                                                            
CONECT   37   24   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   41                                                            
CONECT   47   20   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   17   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52   16                                                       
CONECT   54   52                                                            
CONECT   55   13                                                            
CONECT   56    9                                                            
CONECT   57    8   58   61                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   57                                                            
CONECT   62    4   63                                                       
CONECT   63   62                                                            
CONECT   64    1                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

View in JSmol

Synonyms

Value	Source
N-[(6R,9R,12R,15S,16S,19R,23R,24AR)-9-ethyl-7,17,23-trihydroxy-2,5,11,15-tetramethyl-6-[(2S)-3-methylbutan-2-yl]-19-(2-methylpropyl)-1,4,10,13,20-pentaoxo-12-phenyl-1H,2H,3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,19H,20H,22H,23H,24H,24ah-pyrrolo[2,1-O]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-16-yl]-3-hydroxypyridine-2-carboximidate	Generator

Chemical Formula

C₄₅H₆₄N₈O₁₁

Average Mass

893.0520 Da

Monoisotopic Mass

892.46945 Da

IUPAC Name

N-[(6R,9R,12R,15S,16S,19R,23R,24aR)-9-ethyl-23-hydroxy-2,5,11,15-tetramethyl-6-[(2S)-3-methylbutan-2-yl]-19-(2-methylpropyl)-1,4,7,10,13,17,20-heptaoxo-12-phenyl-docosahydro-1H-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-16-yl]-3-hydroxypyridine-2-carboxamide

Traditional Name

N-[(6R,9R,12R,15S,16S,19R,23R,24aR)-9-ethyl-23-hydroxy-2,5,11,15-tetramethyl-6-[(2S)-3-methylbutan-2-yl]-19-(2-methylpropyl)-1,4,7,10,13,17,20-heptaoxo-12-phenyl-dodecahydro-3H-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-16-yl]-3-hydroxypyridine-2-carboxamide

CAS Registry Number

Not Available

SMILES

CC[C@H]1NC(=O)[C@@H]([C@@H](C)C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)C2=C(O)C=CC=N2)[C@H](C)OC(=O)[C@H](N(C)C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C45H64N8O11/c1-11-30-42(60)52(10)38(28-16-13-12-14-17-28)45(63)64-27(7)35(49-40(58)36-33(55)18-15-19-46-36)39(57)48-31(20-24(2)3)43(61)53-22-29(54)21-32(53)44(62)50(8)23-34(56)51(9)37(41(59)47-30)26(6)25(4)5/h12-19,24-27,29-32,35,37-38,54-55H,11,20-23H2,1-10H3,(H,47,59)(H,48,57)(H,49,58)/t26-,27-,29+,30+,31+,32+,35-,37+,38+/m0/s1

InChI Key

RAQOIYFNECDUMG-RWUKBHLGSA-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
Streptomyces griseoviridis P8648	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Hydroxypyridine
Benzenoid
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.52	ALOGPS
logP	1.41	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.53	ChemAxon
pKa (Strongest Basic)	1.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	248.19 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	231.73 m³·mol⁻¹	ChemAxon
Polarizability	93.58 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

162920250

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Neoviridogrisein III (NP0062075)

MOL for NP0062075 (Neoviridogrisein III)

3D MOL for NP0062075 (Neoviridogrisein III)

3D SDF for NP0062075 (Neoviridogrisein III)

3D-SDF for NP0062075 (Neoviridogrisein III)

PDB for NP0062075 (Neoviridogrisein III)

3D PDB for NP0062075 (Neoviridogrisein III)

SMILES for NP0062075 (Neoviridogrisein III)

INCHI for NP0062075 (Neoviridogrisein III)

Structure for NP0062075 (Neoviridogrisein III)

3D Structure for NP0062075 (Neoviridogrisein III)