NP-MRD: Showing NP-Card for Aspergillicin E (NP0004728)

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Record Information

Version

2.0

Created at

2020-12-09 02:09:03 UTC

Updated at

2021-07-15 16:49:59 UTC

NP-MRD ID

NP0004728

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aspergillicin E

Provided By

NPAtlas

Description

Aspergillicin E is found in Aspergillus carneus. Based on a literature review very few articles have been published on N-[(3S,9R,12S,13R,16S,19S,22S)-16-[(2R)-butan-2-yl]-9-[(2S)-butan-2-yl]-11,18-dihydroxy-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,15,21-tetraoxo-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0³,⁷]Pentacosa-10,17-dien-12-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117543D          

112115  0  0  0  0            999 V2000
   -6.4200   -2.2391   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147   -1.7362   -1.0171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7274   -0.6862    0.0502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6642    0.4876   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796   -0.1625   -0.1358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0962    0.7445    0.9366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385    2.1443    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    2.8335    1.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    2.7922   -0.5491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9055    3.1636   -1.3523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833    3.5492   -2.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3110    3.7971   -1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766    3.6813   -3.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    4.0431   -0.3539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6173    5.1884    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    3.6161    0.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785    3.7863    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871    4.6794    1.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    2.9758   -0.5633 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3443    3.6900   -1.9075 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2586    2.9970   -2.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    5.1569   -1.7755 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6433    5.7756   -3.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    1.6456   -0.6262 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.4351   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875   -0.1372   -2.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463   -0.2926   -0.3066 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9169    0.1316   -0.7978 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9852   -0.5166   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158    0.3072    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620   -0.2221    1.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361   -1.5950    1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8365   -2.0787    2.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7385   -2.2549    3.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -2.3509    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503   -1.7963   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -1.7184   -0.6486 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -2.0744   -2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -2.7628    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412   -3.8949   -0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475   -2.4639    1.5588 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4969   -2.8116    2.6649 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5406   -4.3255    2.5575 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2384   -4.7032    1.9257 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4635   -3.4404    1.9511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -3.2968    2.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -3.8958    3.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274   -2.6475    1.7915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1759   -3.7181    1.8959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7110   -4.6513    0.7697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8312   -3.8411   -0.1387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1147   -2.4694    0.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   -1.2837   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948   -1.2339   -1.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4244   -3.3099   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0107   -1.6888   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9757   -2.1644   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -2.4984   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143   -1.1275   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131   -1.0791    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6848    0.2564    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3118    1.2944    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5847    0.7930   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276    0.4373   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979    0.3826    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240    2.1103   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893    3.2566   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1453    3.5225   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3940    3.1533   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4375    4.8552   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516    4.3706   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551    5.7973   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    5.8861    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    4.9371    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    3.0491   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390    3.6496   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    3.1861   -3.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    3.5068   -2.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.9594   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069    5.2308   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129    5.6709   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    6.2573   -3.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    6.5723   -3.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    5.0497   -3.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    1.5529   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -0.1957    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238    1.2471   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -0.1375   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    1.3389    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872    0.3477    2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8155   -2.4695    3.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5371   -3.1949    4.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534   -1.4692    4.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5882   -3.4108    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -2.4944   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -1.3159   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -2.9949   -2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -2.4009   -2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -1.4290    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -2.4008    2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -2.4878    3.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -4.7669    3.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -4.6173    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -5.4534    2.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291   -5.2283    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540   -1.7554    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -3.2095    1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162   -4.2358    2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480   -4.8785    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332   -5.5402    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -4.0845   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   -3.9526   -1.1991 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  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 37  1  0  0  0  0
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 51112  1  0  0  0  0
M  END

     RDKit          3D

112115  0  0  0  0  0  0  0  0999 V2000
   -6.4200   -2.2391   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147   -1.7362   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274   -0.6862    0.0502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6642    0.4876   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796   -0.1625   -0.1358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0962    0.7445    0.9366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385    2.1443    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    2.8335    1.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    2.7922   -0.5491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9055    3.1636   -1.3523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833    3.5492   -2.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3110    3.7971   -1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766    3.6813   -3.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    4.0431   -0.3539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6173    5.1884    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    3.6161    0.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0871    4.6794    1.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    2.9758   -0.5633 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3443    3.6900   -1.9075 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2586    2.9970   -2.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    5.1569   -1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    5.7756   -3.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    1.6456   -0.6262 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.4351   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875   -0.1372   -2.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463   -0.2926   -0.3066 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117543D          

112115  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0004728

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([H])([H])[H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H58N6O9/c1-9-22(3)31-38(51)45-20-12-14-29(45)37(50)44-19-11-13-28(44)36(49)43(7)30(21-26-15-17-27(53-8)18-16-26)34(47)42-32(23(4)10-2)39(52)54-24(5)33(35(48)41-31)40-25(6)46/h15-18,22-24,28-33H,9-14,19-21H2,1-8H3,(H,40,46)(H,41,48)(H,42,47)/t22-,23+,24+,28-,29-,30-,31+,32-,33-/m0/s1

> <INCHI_KEY>
WQAAJWSIZAAGHM-VPPZWIFGSA-N

> <FORMULA>
C39H58N6O9

> <MOLECULAR_WEIGHT>
754.926

> <EXACT_MASS>
754.426527472

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
81.3563959156257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,9R,12S,13R,16S,19S,22S)-16-[(2R)-butan-2-yl]-9-[(2S)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0^{3,7}]pentacosan-12-yl]acetamide

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
1.5234665800000007

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.117529548819613

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.660258364208682

> <JCHEM_PKA_STRONGEST_BASIC>
-1.812375443515867

> <JCHEM_POLAR_SURFACE_AREA>
183.76

> <JCHEM_REFRACTIVITY>
197.4487

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,9R,12S,13R,16S,19S,22S)-16-[(2R)-butan-2-yl]-9-[(2S)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0^{3,7}]pentacosan-12-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112115  0  0  0  0  0  0  0  0999 V2000
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    2.7563   -1.3159   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -2.9949   -2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -2.4009   -2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -1.4290    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -2.4008    2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -2.4878    3.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4320   -4.6173    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -5.4534    2.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291   -5.2283    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540   -1.7554    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -3.2095    1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162   -4.2358    2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480   -4.8785    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332   -5.5402    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -4.0845   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   -3.9526   -1.1991 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
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 31 32  2  0
 32 33  1  0
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 27 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
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 42 43  1  0
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 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
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 51 52  1  0
 52 53  1  0
 53 54  2  0
 53  5  1  0
 36 29  1  0
 45 41  1  0
 52 48  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  1
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  4 62  1  0
  4 63  1  0
  5 64  1  6
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 34 93  1  0
 35 94  1  0
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 38 97  1  0
 38 98  1  0
 41 99  1  6
 42100  1  0
 42101  1  0
 43102  1  0
 43103  1  0
 44104  1  0
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 48106  1  1
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 49108  1  0
 50109  1  0
 50110  1  0
 51111  1  0
 51112  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      -6.420  -2.239  -0.852  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.015  -1.736  -1.017  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.727  -0.686   0.050  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.664   0.488  -0.115  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.280  -0.163  -0.136  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.096   0.745   0.937  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.038   2.144   0.741  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.155   2.833   1.809  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.861   2.792  -0.549  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.906   3.164  -1.352  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.983   3.549  -2.197  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.311   3.797  -1.513  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.877   3.681  -3.387  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.911   4.043  -0.354  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.617   5.188   0.284  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.856   3.616   0.422  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.479   3.786   0.336  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.087   4.679   1.032  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.373   2.976  -0.563  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.344   3.690  -1.908  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.259   2.997  -2.928  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.742   5.157  -1.776  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.643   5.776  -3.151  0.00  0.00           C+0
HETATM   24  N   UNK     0       0.859   1.646  -0.626  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.430   0.435  -1.020  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.988  -0.137  -2.074  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.546  -0.293  -0.307  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.917   0.132  -0.798  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.985  -0.517  -0.002  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.616   0.307   0.959  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.562  -0.222   1.793  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.936  -1.595   1.725  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.837  -2.079   2.531  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.739  -2.255   3.443  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.307  -2.351   0.789  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.350  -1.796  -0.050  0.00  0.00           C+0
HETATM   37  N   UNK     0       2.372  -1.718  -0.649  0.00  0.00           N+0
HETATM   38  C   UNK     0       2.406  -2.074  -2.057  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.178  -2.763   0.293  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.641  -3.895  -0.010  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.448  -2.464   1.559  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.497  -2.812   2.665  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.541  -4.325   2.558  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.238  -4.703   1.926  0.00  0.00           C+0
HETATM   45  N   UNK     0       0.464  -3.440   1.951  0.00  0.00           N+0
HETATM   46  C   UNK     0      -0.866  -3.297   2.361  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.108  -3.896   3.550  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.027  -2.648   1.792  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.176  -3.718   1.896  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.711  -4.651   0.770  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.831  -3.841  -0.139  0.00  0.00           C+0
HETATM   52  N   UNK     0      -2.115  -2.469   0.373  0.00  0.00           N+0
HETATM   53  C   UNK     0      -2.414  -1.284  -0.333  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.695  -1.234  -1.443  0.00  0.00           O+0
HETATM   55  H   UNK     0      -6.424  -3.310  -0.509  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.011  -1.689  -0.105  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.976  -2.164  -1.822  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.237  -2.498  -1.105  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.014  -1.127  -1.981  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.813  -1.079   1.052  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.685   0.256   0.126  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.312   1.294   0.578  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.585   0.793  -1.183  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.328   0.437  -1.103  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.998   0.383   1.901  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.124   2.110  -1.117  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.089   3.257  -2.458  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.145   3.523  -2.166  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.394   3.153  -0.593  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.438   4.855  -1.210  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.652   4.371  -1.380  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.255   5.797  -0.408  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.816   5.886   0.642  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.190   4.937   1.218  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.423   3.049  -0.214  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.339   3.650  -2.358  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.820   3.186  -3.921  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.290   3.507  -2.917  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.407   1.959  -2.681  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.807   5.231  -1.425  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.013   5.671  -1.123  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.646   6.257  -3.265  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.430   6.572  -3.269  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.854   5.050  -3.945  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.170   1.553  -0.291  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.547  -0.196   0.769  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.024   1.247  -0.767  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.055  -0.138  -1.856  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.342   1.339   1.032  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.087   0.348   2.548  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.816  -2.470   3.154  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.537  -3.195   4.112  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.853  -1.469   4.257  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.588  -3.411   0.722  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.910  -2.494  -0.778  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.756  -1.316  -2.738  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.026  -2.995  -2.193  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.381  -2.401  -2.398  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.172  -1.429   1.635  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.482  -2.401   2.402  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.122  -2.488   3.639  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.680  -4.767   3.584  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.432  -4.617   1.956  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.792  -5.453   2.669  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.229  -5.228   1.003  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.354  -1.755   2.389  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.105  -3.209   1.678  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.116  -4.236   2.866  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.648  -4.878   0.201  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.233  -5.540   1.169  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.750  -4.085  -0.067  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.118  -3.953  -1.199  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3   58   59                                             
CONECT    3    2    4    5   60                                             
CONECT    4    3   61   62   63                                             
CONECT    5    3    6   53   64                                             
CONECT    6    5    7   65                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   66                                             
CONECT   10    9   11   67                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   68   69   70                                             
CONECT   13   11                                                            
CONECT   14    9   15   16   71                                             
CONECT   15   14   72   73   74                                             
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24   75                                             
CONECT   20   19   21   22   76                                             
CONECT   21   20   77   78   79                                             
CONECT   22   20   23   80   81                                             
CONECT   23   22   82   83   84                                             
CONECT   24   19   25   85                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   37   86                                             
CONECT   28   27   29   87   88                                             
CONECT   29   28   30   36                                                  
CONECT   30   29   31   89                                                  
CONECT   31   30   32   90                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   91   92   93                                             
CONECT   35   32   36   94                                                  
CONECT   36   35   29   95                                                  
CONECT   37   27   38   39                                                  
CONECT   38   37   96   97   98                                             
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   45   99                                             
CONECT   42   41   43  100  101                                             
CONECT   43   42   44  102  103                                             
CONECT   44   43   45  104  105                                             
CONECT   45   44   46   41                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   52  106                                             
CONECT   49   48   50  107  108                                             
CONECT   50   49   51  109  110                                             
CONECT   51   50   52  111  112                                             
CONECT   52   51   53   48                                                  
CONECT   53   52   54    5                                                  
CONECT   54   53                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   12                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   14                                                            
CONECT   72   15                                                            
CONECT   73   15                                                            
CONECT   74   15                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   23                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   34                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   38                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
CONECT  102   43                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   44                                                            
CONECT  106   48                                                            
CONECT  107   49                                                            
CONECT  108   49                                                            
CONECT  109   50                                                            
CONECT  110   50                                                            
CONECT  111   51                                                            
CONECT  112   51                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  230    0
END

RDKit          3D

112115  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[(3S,9R,12S,13R,16S,19S,22S)-16-[(2R)-Butan-2-yl]-9-[(2S)-butan-2-yl]-11,18-dihydroxy-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,15,21-tetraoxo-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0,]pentacosa-10,17-dien-12-yl]ethanimidate	Generator

Chemical Formula

C₃₉H₅₈N₆O₉

Average Mass

754.9260 Da

Monoisotopic Mass

754.42653 Da

IUPAC Name

N-[(3S,9R,12S,13R,16S,19S,22S)-16-[(2R)-butan-2-yl]-9-[(2S)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0^{3,7}]pentacosan-12-yl]acetamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(OC)C=C2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)OC1=O)[C@@H](C)CC

InChI Identifier

InChI=1S/C39H58N6O9/c1-9-22(3)31-38(51)45-20-12-14-29(45)37(50)44-19-11-13-28(44)36(49)43(7)30(21-26-15-17-27(53-8)18-16-26)34(47)42-32(23(4)10-2)39(52)54-24(5)33(35(48)41-31)40-25(6)46/h15-18,22-24,28-33H,9-14,19-21H2,1-8H3,(H,40,46)(H,41,48)(H,42,47)/t22-,23+,24+,28-,29-,30-,31+,32-,33-/m0/s1

InChI Key

WQAAJWSIZAAGHM-VPPZWIFGSA-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
Aspergillus carneus	NPAtlas	12945765

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	2.67	ALOGPS
logP	1.52	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.66	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	183.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	197.45 m³·mol⁻¹	ChemAxon
Polarizability	81.36 Å³	ChemAxon
Number of Rings	4	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

NPA001477

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29213286

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11083209

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aspergillicin E (NP0004728)

MOL for NP0004728 (Aspergillicin E)

3D MOL for NP0004728 (Aspergillicin E)

3D SDF for NP0004728 (Aspergillicin E)

3D-SDF for NP0004728 (Aspergillicin E)

PDB for NP0004728 (Aspergillicin E)

3D PDB for NP0004728 (Aspergillicin E)

SMILES for NP0004728 (Aspergillicin E)

INCHI for NP0004728 (Aspergillicin E)

Structure for NP0004728 (Aspergillicin E)

3D Structure for NP0004728 (Aspergillicin E)