NP-MRD: Showing NP-Card for Pseudodestruxin A (NP0003677)

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Record Information

Version

1.0

Created at

2020-12-09 00:51:52 UTC

Updated at

2021-07-15 16:47:04 UTC

NP-MRD ID

NP0003677

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pseudodestruxin A

Provided By

NPAtlas

Description

(3S,6S,9S,16S,21aS)-3-benzyl-6-[(2S)-butan-2-yl]-1,10-dihydroxy-5,8-dimethyl-9,16-bis(2-methylpropyl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone 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. Pseudodestruxin A is found in Nigrosabulum globosum. It was first documented in 2001 (PMID: 11374942). Based on a literature review very few articles have been published on (3S,6S,9S,16S,21aS)-3-benzyl-6-[(2S)-butan-2-yl]-1,10-dihydroxy-5,8-dimethyl-9,16-bis(2-methylpropyl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117473D          

106108  0  0  0  0            999 V2000
   -6.0394    2.3211   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6782    0.8756   -0.4918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4935    0.3866    0.2277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8273    0.5085    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723    1.0220    0.0761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2394    0.3214    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    0.8809    2.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -0.7003    0.9725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -0.5472    1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -1.9700    0.2905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1761   -2.9523    1.0046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2239   -4.3338    0.5002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1768   -5.1367    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170   -4.5668   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064   -1.9731   -1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -1.7442   -1.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   -2.2271   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -3.0050   -1.6951 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0934   -2.1368   -1.4682 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2866   -2.9856   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -4.1359   -1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -2.6172   -0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674   -1.3651    0.2292 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4439   -1.4036    1.3166 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1717   -2.5001    2.3189 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1560   -3.8615    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469   -2.4333    3.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677   -0.3207   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345   -0.7173   -1.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252    1.0901   -0.5922 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    2.1301   -0.9631 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1292    3.3195   -0.1794 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6725    3.1051    0.1129 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3800    1.6510   -0.0422 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2586    1.3774   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936    1.2560   -2.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    1.2293   -0.7875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    2.0700   -0.5571 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0117    3.5030   -0.9430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2060    4.3125   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    4.4038   -1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    5.1412   -1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642    5.8128   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    5.7281    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033    4.9896    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919    1.5444   -1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474    1.3272   -2.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    1.2866   -1.2131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    1.3135   -2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6538    2.4102    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1199    2.9592   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6220    2.6803   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8177    0.6388   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5936    0.3159   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -0.7291    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3380   -0.2966    2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9269    0.3577    1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165    1.5346    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    2.0852    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -0.9378    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -1.1841    2.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    0.4619    2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -2.3932    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -2.8920    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -2.5325    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   -4.8255    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345   -5.0275    2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777   -6.1950    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705   -4.6584    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -4.3705   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900   -4.0803   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -5.6797   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -1.8029   -2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292   -3.6734   -2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494   -3.6497   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -1.6009   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -1.4211   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201   -1.2336    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542   -0.4435    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429   -1.5298    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -2.3415    2.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495   -4.0815    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4820   -4.6510    2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430   -3.8311    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -2.7335    4.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433   -1.4133    3.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0744   -3.0912    3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    1.9227   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347    2.3418   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174    4.2613   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864    3.4476    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    3.6618   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886    3.4684    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903    1.1386    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    0.1794   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    1.9576    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    3.9567   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    3.5173   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    3.8898   -2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0393    5.2303   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869    6.3884   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    6.2449    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    4.9511    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    2.1404   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    1.5669   -3.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170    0.3173   -2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 37 38  1  0  0  0  0
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 48  5  1  0  0  0  0
 34 30  1  0  0  0  0
 45 40  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  2 53  1  0  0  0  0
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 49106  1  0  0  0  0
M  END

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
   -6.0394    2.3211   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6782    0.8756   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    0.3866    0.2277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8273    0.5085    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723    1.0220    0.0761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2394    0.3214    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    0.8809    2.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -0.7003    0.9725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -0.5472    1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1761   -2.9523    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239   -4.3338    0.5002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1768   -5.1367    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170   -4.5668   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064   -1.9731   -1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -1.7442   -1.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   -2.2271   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -3.0050   -1.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   -2.1368   -1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -2.9856   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -4.1359   -1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -2.6172   -0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674   -1.3651    0.2292 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4439   -1.4036    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717   -2.5001    2.3189 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1560   -3.8615    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469   -2.4333    3.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677   -0.3207   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345   -0.7173   -1.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117473D          

106108  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0003677

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(OC(=O)C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H57N5O7/c1-9-25(6)32-37(48)40(7)29(20-23(2)3)33(44)38-18-17-31(43)49-30(21-24(4)5)36(47)42-19-13-16-28(42)34(45)39-27(35(46)41(32)8)22-26-14-11-10-12-15-26/h10-12,14-15,23-25,27-30,32H,9,13,16-22H2,1-8H3,(H,38,44)(H,39,45)/t25-,27-,28-,29-,30-,32-/m0/s1

> <INCHI_KEY>
MDOMEJMFUHIERW-KZECFEFESA-N

> <FORMULA>
C37H57N5O7

> <MOLECULAR_WEIGHT>
683.891

> <EXACT_MASS>
683.425799195

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
74.50887044872354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,16S,21aS)-3-benzyl-6-[(2S)-butan-2-yl]-5,8-dimethyl-9,16-bis(2-methylpropyl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.394923389666666

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.405191831602092

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.438484208061038

> <JCHEM_PKA_STRONGEST_BASIC>
-2.59971354874071

> <JCHEM_POLAR_SURFACE_AREA>
145.43

> <JCHEM_REFRACTIVITY>
185.08539999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,16S,21aS)-3-benzyl-6-[(2S)-butan-2-yl]-5,8-dimethyl-9,16-bis(2-methylpropyl)-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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   -0.7983    4.9511    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    2.1404   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    1.5669   -3.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170    0.3173   -2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 23 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 38 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 48  5  1  0
 34 30  1  0
 45 40  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  6
  4 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  1
  9 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  6
 11 64  1  0
 11 65  1  0
 12 66  1  6
 13 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 14 72  1  0
 17 73  1  0
 18 74  1  0
 18 75  1  0
 19 76  1  0
 19 77  1  0
 23 78  1  1
 24 79  1  0
 24 80  1  0
 25 81  1  1
 26 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 27 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  0
 33 93  1  0
 34 94  1  1
 37 95  1  0
 38 96  1  1
 39 97  1  0
 39 98  1  0
 41 99  1  0
 42100  1  0
 43101  1  0
 44102  1  0
 45103  1  0
 49104  1  0
 49105  1  0
 49106  1  0
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      -6.039   2.321  -0.191  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.678   0.876  -0.492  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.494   0.387   0.228  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.827   0.508   1.737  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.172   1.022   0.076  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.239   0.321   1.017  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.334   0.881   2.227  0.00  0.00           O+0
HETATM    8  N   UNK     0      -1.352  -0.700   0.973  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.153  -0.547   1.877  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.280  -1.970   0.291  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.176  -2.952   1.005  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.224  -4.334   0.500  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.177  -5.137   1.406  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.717  -4.567  -0.889  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.406  -1.973  -1.149  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.538  -1.744  -1.655  0.00  0.00           O+0
HETATM   17  N   UNK     0      -0.288  -2.227  -2.026  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.870  -3.005  -1.695  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.093  -2.137  -1.468  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.287  -2.986  -1.227  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.356  -4.136  -1.775  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.340  -2.617  -0.444  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.367  -1.365   0.229  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.444  -1.404   1.317  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.172  -2.500   2.319  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.156  -3.861   1.675  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.247  -2.433   3.390  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.768  -0.321  -0.712  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -0.717  -1.806  0.00  0.00           O+0
HETATM   30  N   UNK     0       4.625   1.090  -0.592  0.00  0.00           N+0
HETATM   31  C   UNK     0       5.539   2.130  -0.963  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.129   3.320  -0.179  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.672   3.105   0.113  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.380   1.651  -0.042  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.259   1.377  -0.972  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.694   1.256  -2.205  0.00  0.00           O+0
HETATM   37  N   UNK     0       0.906   1.229  -0.788  0.00  0.00           N+0
HETATM   38  C   UNK     0      -0.228   2.070  -0.557  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.012   3.503  -0.943  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.206   4.313  -0.729  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.143   4.404  -1.768  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.295   5.141  -1.617  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.564   5.813  -0.440  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.656   5.728   0.576  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.503   4.990   0.422  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.292   1.544  -1.491  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.847   1.327  -2.673  0.00  0.00           O+0
HETATM   48  N   UNK     0      -2.635   1.287  -1.213  0.00  0.00           N+0
HETATM   49  C   UNK     0      -3.531   1.313  -2.389  0.00  0.00           C+0
HETATM   50  H   UNK     0      -6.654   2.410   0.698  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.120   2.959  -0.180  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.622   2.680  -1.067  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.818   0.639  -1.545  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.594   0.316  -0.028  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.469  -0.729   0.086  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.338  -0.297   2.295  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.927   0.358   1.883  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.617   1.535   2.096  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.355   2.085   0.508  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.747  -0.938   1.399  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.374  -1.184   2.788  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.006   0.462   2.216  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.234  -2.393   0.497  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.029  -2.892   2.115  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.226  -2.533   0.886  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.221  -4.825   0.570  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.834  -5.027   2.449  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.178  -6.195   1.120  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.170  -4.658   1.273  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.002  -4.370  -1.687  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.690  -4.080  -1.118  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.962  -5.680  -0.982  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.344  -1.803  -2.971  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.129  -3.673  -2.569  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.749  -3.650  -0.829  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.928  -1.601  -0.497  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.225  -1.421  -2.285  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.420  -1.234   0.746  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.454  -0.444   1.868  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.443  -1.530   0.847  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.204  -2.341   2.806  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.149  -4.082   1.323  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.482  -4.651   2.411  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.843  -3.831   0.810  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.861  -2.733   4.367  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.643  -1.413   3.403  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.074  -3.091   3.029  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.608   1.923  -0.723  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.535   2.342  -2.057  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.217   4.261  -0.792  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.686   3.448   0.783  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.054   3.662  -0.633  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.389   3.468   1.125  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.290   1.139   0.944  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.553   0.179  -0.858  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.525   1.958   0.493  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.779   3.957  -0.277  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.382   3.517  -1.984  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.943   3.890  -2.682  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.039   5.230  -2.415  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.487   6.388  -0.361  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.846   6.245   1.497  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.798   4.951   1.268  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.244   2.140  -2.361  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.919   1.567  -3.333  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.917   0.317  -2.652  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3   53   54                                             
CONECT    3    2    4    5   55                                             
CONECT    4    3   56   57   58                                             
CONECT    5    3    6   48   59                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8   60   61   62                                             
CONECT   10    8   11   15   63                                             
CONECT   11   10   12   64   65                                             
CONECT   12   11   13   14   66                                             
CONECT   13   12   67   68   69                                             
CONECT   14   12   70   71   72                                             
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   73                                                  
CONECT   18   17   19   74   75                                             
CONECT   19   18   20   76   77                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   28   78                                             
CONECT   24   23   25   79   80                                             
CONECT   25   24   26   27   81                                             
CONECT   26   25   82   83   84                                             
CONECT   27   25   85   86   87                                             
CONECT   28   23   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32   88   89                                             
CONECT   32   31   33   90   91                                             
CONECT   33   32   34   92   93                                             
CONECT   34   33   35   30   94                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   95                                                  
CONECT   38   37   39   46   96                                             
CONECT   39   38   40   97   98                                             
CONECT   40   39   41   45                                                  
CONECT   41   40   42   99                                                  
CONECT   42   41   43  100                                                  
CONECT   43   42   44  101                                                  
CONECT   44   43   45  102                                                  
CONECT   45   44   40  103                                                  
CONECT   46   38   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49    5                                                  
CONECT   49   48  104  105  106                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   14                                                            
CONECT   72   14                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   19                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   26                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   27                                                            
CONECT   87   27                                                            
CONECT   88   31                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   37                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
CONECT  104   49                                                            
CONECT  105   49                                                            
CONECT  106   49                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  216    0
END

RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
   -6.0394    2.3211   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6782    0.8756   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    0.3866    0.2277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8273    0.5085    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723    1.0220    0.0761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2394    0.3214    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    0.8809    2.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -0.7003    0.9725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -0.5472    1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -1.9700    0.2905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1761   -2.9523    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239   -4.3338    0.5002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1768   -5.1367    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170   -4.5668   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064   -1.9731   -1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -1.7442   -1.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   -2.2271   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -3.0050   -1.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   -2.1368   -1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -2.9856   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -4.1359   -1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -2.6172   -0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674   -1.3651    0.2292 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4439   -1.4036    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717   -2.5001    2.3189 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1560   -3.8615    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469   -2.4333    3.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677   -0.3207   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345   -0.7173   -1.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252    1.0901   -0.5922 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    2.1301   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292    3.3195   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    3.1051    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800    1.6510   -0.0422 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2281    2.0700   -0.5571 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0117    3.5030   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    4.3125   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    4.4038   -1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6558    5.7281    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033    4.9896    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919    1.5444   -1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3824    3.5173   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    3.8898   -2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0393    5.2303   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Pseudo-destruxin a	MeSH

Chemical Formula

C₃₇H₅₇N₅O₇

Average Mass

683.8910 Da

Monoisotopic Mass

683.42580 Da

IUPAC Name

(3S,6S,9S,16S,21aS)-3-benzyl-6-[(2S)-butan-2-yl]-5,8-dimethyl-9,16-bis(2-methylpropyl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

Traditional Name

(3S,6S,9S,16S,21aS)-3-benzyl-6-[(2S)-butan-2-yl]-5,8-dimethyl-9,16-bis(2-methylpropyl)-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)OC(=O)CCNC(=O)[C@H](CC(C)C)N(C)C1=O

InChI Identifier

InChI=1S/C37H57N5O7/c1-9-25(6)32-37(48)40(7)29(20-23(2)3)33(44)38-18-17-31(43)49-30(21-24(4)5)36(47)42-19-13-16-28(42)34(45)39-27(35(46)41(32)8)22-26-14-11-10-12-15-26/h10-12,14-15,23-25,27-30,32H,9,13,16-22H2,1-8H3,(H,38,44)(H,39,45)/t25-,27-,28-,29-,30-,32-/m0/s1

InChI Key

MDOMEJMFUHIERW-KZECFEFESA-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
Nigrosabulum globosum	NPAtlas	11374942

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
Macrolide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
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	3.52	ALOGPS
logP	3.39	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.44	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	185.09 m³·mol⁻¹	ChemAxon
Polarizability	74.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA001707

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8253852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10078314

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Che Y, Swenson DC, Gloer JB, Koster B, Malloch D: Pseudodestruxins A and B: new cyclic depsipeptides from the coprophilous fungus Nigrosabulum globosum. J Nat Prod. 2001 May;64(5):555-8. doi: 10.1021/np000547r. [PubMed:11374942 ]

Showing NP-Card for Pseudodestruxin A (NP0003677)

MOL for NP0003677 (Pseudodestruxin A)

3D MOL for NP0003677 (Pseudodestruxin A)

3D SDF for NP0003677 (Pseudodestruxin A)

3D-SDF for NP0003677 (Pseudodestruxin A)

PDB for NP0003677 (Pseudodestruxin A)

3D PDB for NP0003677 (Pseudodestruxin A)

SMILES for NP0003677 (Pseudodestruxin A)

INCHI for NP0003677 (Pseudodestruxin A)

Structure for NP0003677 (Pseudodestruxin A)

3D Structure for NP0003677 (Pseudodestruxin A)