NP-MRD: Showing NP-Card for Beauvericin D (NP0005304)

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Record Information

Version

2.0

Created at

2020-12-09 02:34:54 UTC

Updated at

2021-07-15 16:51:37 UTC

NP-MRD ID

NP0005304

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Beauvericin D

Provided By

NPAtlas

Description

Beauvericin D is found in Beauveria. Beauvericin D was first documented in 2019 (PMID: 30917588). Based on a literature review very few articles have been published on (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-17-hydroxy-4,10-dimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118013D          

111114  0  0  0  0            999 V2000
    1.2757   -5.0459   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789   -4.0067   -0.8138 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0677   -3.6676   -2.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -2.7913   -0.0601 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8927   -1.9880    0.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -0.7661    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935   -0.0945    1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870   -0.0906   -1.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3088   -0.0416   -1.2945 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0160    0.5939   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3136   -0.1607    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0114    0.3390    2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.6284    1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1793    2.3902    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4738    1.8805   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    1.0920   -1.6674 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068    1.6082   -2.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    1.8308   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    2.2899   -2.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    2.2531   -0.0998 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0207    3.5302    0.4992 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9392    4.6956   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    3.2523    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    2.5324   -0.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282    3.0489   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255    4.0212   -1.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266    2.4874   -0.6811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7299    2.4312    0.7508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6807    3.8292    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798    4.6441    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264    5.9359    1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    6.4563    2.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315    5.6620    2.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    4.3549    1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462    1.3025   -1.4673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248    1.2133   -2.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609    0.2755   -1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1068   -0.0682   -2.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587   -0.5373   -0.1552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3921   -0.5700   -0.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0014   -1.3413    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0172    0.7900   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967   -1.7675   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -2.8486   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6176   -3.4581   -1.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363   -3.5052   -0.5187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5384   -3.7618    0.9418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5621   -4.6409    1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -6.0085    1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379   -6.8632    2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264   -6.3408    2.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000   -4.9668    2.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231   -4.1147    1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -2.6977   -1.0904 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6374   -0.8778   -0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443   -5.9312   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -4.7264   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566   -5.4406   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450   -4.4858   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122   -3.1719   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5496   -2.9683   -2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773   -3.1965    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754   -0.8475   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453    0.4330   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067   -1.1030   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892   -1.1884    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2200   -0.2764    2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0067    2.0111    2.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394    3.4103    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190    2.5672   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452    2.2288   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    0.7618   -3.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325    2.2221   -3.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5164    3.8325    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    4.3910   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    5.3544   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    5.3536   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111    2.7917    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855    2.4508    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    4.1381    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732    3.2346   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082    2.1819    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    1.7596    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742    4.2757    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030    6.5733    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    7.4843    2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    6.0272    2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522    3.7174    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    2.1865   -3.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    0.6335   -3.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    0.6249   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191   -0.1036    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6224   -1.0903   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9988   -2.4185    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0676   -1.0459    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -1.2136    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0406    0.6478   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4863    1.4809   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1965    1.2330    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561   -4.5087   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698   -4.1417    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -2.7576    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1940   -7.9344    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2672   -7.0135    2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7832   -2.4750   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  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
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 14 15  2  0  0  0  0
  8 16  1  0  0  0  0
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 16 18  1  0  0  0  0
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 21 22  1  0  0  0  0
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 20 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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M  END

     RDKit          3D

111114  0  0  0  0  0  0  0  0999 V2000
    1.2757   -5.0459   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789   -4.0067   -0.8138 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0615    2.5324   -0.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9255    4.0212   -1.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118013D          

111114  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0005304

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@]([H])(OC(=O)[C@]1([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H55N3O9/c1-27(2)36-39(48)45-33(24-30-18-12-9-13-19-30)42(51)55-37(28(3)4)40(49)47(8)35(26-32-22-16-11-17-23-32)44(53)56-38(29(5)6)41(50)46(7)34(43(52)54-36)25-31-20-14-10-15-21-31/h9-23,27-29,33-38H,24-26H2,1-8H3,(H,45,48)/t33-,34-,35-,36+,37+,38+/m0/s1

> <INCHI_KEY>
CPKHOIZGUQVKAF-YAQJXRFXSA-N

> <FORMULA>
C44H55N3O9

> <MOLECULAR_WEIGHT>
769.936

> <EXACT_MASS>
769.393830363

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
83.1843129711773

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10-dimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
7.047184726333333

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.977802703877774

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.765648517760111

> <JCHEM_PKA_STRONGEST_BASIC>
-6.04510457264297

> <JCHEM_POLAR_SURFACE_AREA>
148.62

> <JCHEM_REFRACTIVITY>
208.57220000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triisopropyl-4,10-dimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111114  0  0  0  0  0  0  0  0999 V2000
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   -0.7522    3.7174    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    2.1865   -3.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    0.6335   -3.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    0.6249   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191   -0.1036    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6224   -1.0903   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9988   -2.4185    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0676   -1.0459    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -1.2136    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0406    0.6478   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4863    1.4809   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1965    1.2330    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561   -4.5087   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698   -4.1417    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -2.7576    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -6.3794    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940   -7.9344    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2672   -7.0135    2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6062   -4.5294    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488   -3.0624    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -2.4750   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 39 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 46 54  1  0
 54 55  1  0
 55 56  2  0
 55  4  1  0
 15 10  1  0
 34 29  1  0
 53 48  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  1
  3 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  1
  8 65  1  6
  9 66  1  0
  9 67  1  0
 11 68  1  0
 12 69  1  0
 13 70  1  0
 14 71  1  0
 15 72  1  0
 17 73  1  0
 17 74  1  0
 17 75  1  0
 20 76  1  1
 21 77  1  1
 22 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 23 83  1  0
 27 84  1  6
 28 85  1  0
 28 86  1  0
 30 87  1  0
 31 88  1  0
 32 89  1  0
 33 90  1  0
 34 91  1  0
 36 92  1  0
 36 93  1  0
 36 94  1  0
 39 95  1  1
 40 96  1  6
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 42102  1  0
 46103  1  6
 47104  1  0
 47105  1  0
 49106  1  0
 50107  1  0
 51108  1  0
 52109  1  0
 53110  1  0
 54111  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       1.276  -5.046  -1.112  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.279  -4.007  -0.814  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.068  -3.668  -2.061  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.801  -2.791  -0.060  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.893  -1.988   0.094  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.369  -0.766   0.029  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.494  -0.095   1.096  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.787  -0.091  -1.193  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.309  -0.042  -1.295  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.016   0.594  -0.202  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.314  -0.161   0.945  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.011   0.339   2.015  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.454   1.628   1.999  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.179   2.390   0.891  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.474   1.881  -0.187  0.00  0.00           C+0
HETATM   16  N   UNK     0       3.173   1.092  -1.667  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.907   1.608  -2.886  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.062   1.831  -1.332  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.405   2.290  -2.384  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.395   2.253  -0.100  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.021   3.530   0.499  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.939   4.696  -0.450  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.466   3.252   0.902  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.062   2.532  -0.213  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.928   3.049  -0.873  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.926   4.021  -1.720  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.327   2.487  -0.681  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.730   2.431   0.751  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.681   3.829   1.290  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.780   4.644   1.132  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.826   5.936   1.609  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.743   6.456   2.275  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.632   5.662   2.447  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.610   4.355   1.953  0.00  0.00           C+0
HETATM   35  N   UNK     0      -2.546   1.303  -1.467  0.00  0.00           N+0
HETATM   36  C   UNK     0      -1.625   1.213  -2.635  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.461   0.276  -1.328  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.107  -0.068  -2.396  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.859  -0.537  -0.155  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.392  -0.570  -0.198  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.001  -1.341   0.919  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.017   0.790  -0.266  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.297  -1.768  -0.262  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.963  -2.849  -0.868  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.618  -3.458  -1.746  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.636  -3.505  -0.519  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.538  -3.762   0.942  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.562  -4.641   1.488  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.389  -6.008   1.514  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.338  -6.863   2.031  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.526  -6.341   2.554  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.700  -4.967   2.529  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.723  -4.115   1.999  0.00  0.00           C+0
HETATM   54  N   UNK     0      -0.587  -2.698  -1.090  0.00  0.00           N+0
HETATM   55  C   UNK     0       0.575  -2.168  -0.567  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.637  -0.878  -0.491  0.00  0.00           O+0
HETATM   57  H   UNK     0       1.844  -5.931  -1.531  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.628  -4.726  -1.953  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.757  -5.441  -0.241  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.045  -4.486  -0.128  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.012  -3.172  -1.696  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.382  -4.607  -2.524  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.550  -2.968  -2.727  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.577  -3.196   0.989  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.575  -0.848  -2.087  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.645   0.433  -2.263  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.707  -1.103  -1.414  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.989  -1.188   1.006  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.220  -0.276   2.882  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.007   2.011   2.856  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.539   3.410   0.898  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.319   2.567  -1.012  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.745   2.229  -2.616  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.188   0.762  -3.544  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.232   2.222  -3.512  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.469   1.430   0.656  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.516   3.833   1.433  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.789   4.391  -1.486  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.821   5.354  -0.304  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.056   5.354  -0.198  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.511   2.792   1.907  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.785   2.451   0.178  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.095   4.138   0.834  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.073   3.235  -1.126  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.808   2.182   0.780  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.112   1.760   1.373  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.674   4.276   0.606  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.703   6.573   1.478  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.751   7.484   2.666  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.752   6.027   2.965  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.752   3.717   2.088  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.379   2.187  -3.048  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.096   0.634  -3.454  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.766   0.625  -2.284  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.519  -0.104   0.819  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.622  -1.090  -1.161  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.999  -2.418   0.629  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.068  -1.046   0.988  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.473  -1.214   1.884  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.041   0.648  -0.712  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.486   1.481  -0.951  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.197   1.233   0.736  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.556  -4.509  -1.009  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.570  -4.142   1.253  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.642  -2.758   1.451  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.464  -6.379   1.103  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.194  -7.934   2.046  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.267  -7.013   2.958  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.606  -4.529   2.925  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.949  -3.062   2.029  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.783  -2.475  -2.123  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3    4   60                                             
CONECT    3    2   61   62   63                                             
CONECT    4    2    5   55   64                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16   65                                             
CONECT    9    8   10   66   67                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12   68                                                  
CONECT   12   11   13   69                                                  
CONECT   13   12   14   70                                                  
CONECT   14   13   15   71                                                  
CONECT   15   14   10   72                                                  
CONECT   16    8   17   18                                                  
CONECT   17   16   73   74   75                                             
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24   76                                             
CONECT   21   20   22   23   77                                             
CONECT   22   21   78   79   80                                             
CONECT   23   21   81   82   83                                             
CONECT   24   20   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   35   84                                             
CONECT   28   27   29   85   86                                             
CONECT   29   28   30   34                                                  
CONECT   30   29   31   87                                                  
CONECT   31   30   32   88                                                  
CONECT   32   31   33   89                                                  
CONECT   33   32   34   90                                                  
CONECT   34   33   29   91                                                  
CONECT   35   27   36   37                                                  
CONECT   36   35   92   93   94                                             
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43   95                                             
CONECT   40   39   41   42   96                                             
CONECT   41   40   97   98   99                                             
CONECT   42   40  100  101  102                                             
CONECT   43   39   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   54  103                                             
CONECT   47   46   48  104  105                                             
CONECT   48   47   49   53                                                  
CONECT   49   48   50  106                                                  
CONECT   50   49   51  107                                                  
CONECT   51   50   52  108                                                  
CONECT   52   51   53  109                                                  
CONECT   53   52   48  110                                                  
CONECT   54   46   55  111                                                  
CONECT   55   54   56    4                                                  
CONECT   56   55                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    3                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   14                                                            
CONECT   72   15                                                            
CONECT   73   17                                                            
CONECT   74   17                                                            
CONECT   75   17                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   22                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   23                                                            
CONECT   83   23                                                            
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   36                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   41                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   46                                                            
CONECT  104   47                                                            
CONECT  105   47                                                            
CONECT  106   49                                                            
CONECT  107   50                                                            
CONECT  108   51                                                            
CONECT  109   52                                                            
CONECT  110   53                                                            
CONECT  111   54                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  228    0
END

RDKit          3D

111114  0  0  0  0  0  0  0  0999 V2000
    1.2757   -5.0459   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789   -4.0067   -0.8138 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₄H₅₅N₃O₉

Average Mass

769.9360 Da

Monoisotopic Mass

769.39383 Da

IUPAC Name

(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10-dimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

Traditional Name

(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triisopropyl-4,10-dimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@H](CC2=CC=CC=C2)NC1=O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C44H55N3O9/c1-27(2)36-39(48)45-33(24-30-18-12-9-13-19-30)42(51)55-37(28(3)4)40(49)47(8)35(26-32-22-16-11-17-23-32)44(53)56-38(29(5)6)41(50)46(7)34(43(52)54-36)25-31-20-14-10-15-21-31/h9-23,27-29,33-38H,24-26H2,1-8H3,(H,45,48)/t33-,34-,35-,36+,37+,38+/m0/s1

InChI Key

CPKHOIZGUQVKAF-YAQJXRFXSA-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
Beauveria	NPAtlas	15112959

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	4.7	ALOGPS
logP	7.05	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	10.77	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	148.62 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	208.57 m³·mol⁻¹	ChemAxon
Polarizability	83.18 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

NPAtlas ID

NPA019885

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2277522

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3007986

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Urbaniak M, Stepien L, Uhlig S: Evidence for Naturally Produced Beauvericins Containing N-Methyl-Tyrosine in Hypocreales Fungi. Toxins (Basel). 2019 Mar 26;11(3). pii: toxins11030182. doi: 10.3390/toxins11030182. [PubMed:30917588 ]

Showing NP-Card for Beauvericin D (NP0005304)

MOL for NP0005304 (Beauvericin D)

3D MOL for NP0005304 (Beauvericin D)

3D SDF for NP0005304 (Beauvericin D)

3D-SDF for NP0005304 (Beauvericin D)

PDB for NP0005304 (Beauvericin D)

3D PDB for NP0005304 (Beauvericin D)

SMILES for NP0005304 (Beauvericin D)

INCHI for NP0005304 (Beauvericin D)

Structure for NP0005304 (Beauvericin D)

3D Structure for NP0005304 (Beauvericin D)