NP-MRD: Showing NP-Card for Dudawalamide A (NP0016632)

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Record Information

Version

2.0

Created at

2021-01-06 01:33:26 UTC

Updated at

2021-07-15 17:23:15 UTC

NP-MRD ID

NP0016632

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dudawalamide A

Provided By

NPAtlas

Description

Dudawalamide A is found in Moorea producens. Based on a literature review very few articles have been published on (3R,9R,13S,16S,19S,24aS)-3-benzyl-19-[(2S)-butan-2-yl]-4,14-dihydroxy-2,10,10,13,16,18-hexamethyl-9-(pent-4-yn-1-yl)-1H,2H,3H,6H,7H,9H,10H,11H,13H,16H,17H,18H,19H,20H,22H,23H,24H,24aH-pyrrolo[2,1-i]1,19-dioxa-4,7,10,13,16-pentaazacyclodocosane-1,7,11,17,20-pentone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107223D          

111113  0  0  0  0            999 V2000
   -7.7897   -3.0991    3.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9008   -2.2207    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0188   -1.1466    1.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6355   -0.9178    0.8292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6099    0.1533   -0.1983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2381    0.4063   -0.8055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4015    0.7094    0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992    1.7916    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824    2.4268    1.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    2.3358    0.3143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5817    1.3372    0.6307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    1.5253    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    1.0141    2.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    2.2807    0.3634 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2763    3.5036   -0.2985 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2250    4.3223   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    5.3785   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    6.1469   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316    5.8595   -2.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781    4.7965   -3.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    4.0503   -2.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    2.5141    1.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722    3.5263    2.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915    1.8751    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    1.4237    2.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    1.6169    0.6099 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0460    1.9895   -0.8482 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5305    1.7644   -1.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1021    0.9192   -0.1062 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8307    0.3935    0.4913 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786   -0.9463    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927   -1.6214    1.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -1.7800    0.6369 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3879   -2.9578    1.5759 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5911   -3.8671    1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -2.7376    3.0120 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2108   -1.9425    3.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -2.2982   -0.7593 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318   -2.1023   -1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801   -2.9709   -1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139   -4.0619   -1.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -2.6356   -1.3850 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5744   -1.1850   -1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308   -3.5650   -0.6328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -3.6955   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -4.8363   -0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549   -2.6609   -0.1347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4692   -3.3775    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537   -2.0525   -1.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -0.8997   -1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213    0.1101   -2.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9417    0.1282   -3.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6793   -3.8663    3.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4495   -0.2270    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6573   -1.5845    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0050   -0.6088    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2100   -1.8494    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3902    0.0714   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8541    1.1167    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286    1.4150   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103    3.3219    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605    2.4702   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.3160    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    1.6214   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777    3.1270   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249    4.1984    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688    5.7000    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181    6.9821   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    6.4383   -3.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    4.5980   -4.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4709    1.5974    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092    0.1694   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400   -1.2701    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153   -3.6527    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730   -4.9420    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919   -3.7058    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0818   -3.7094    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977   -2.2819    3.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -3.7243    3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228   -1.8592    4.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292   -2.3817    3.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -0.9011    3.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -3.1144   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -1.4637   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729   -1.6577   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -2.7275   -2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -0.9969   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309   -0.5969   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025   -0.7130   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -4.2780   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -2.0301    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008   -4.1044    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0763   -2.6594    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -3.9707    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6773   -1.6556   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2665   -2.7159   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1879    0.9280   -3.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9755    0.4463   -3.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
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M  END

     RDKit          3D

111113  0  0  0  0  0  0  0  0999 V2000
   -7.7897   -3.0991    3.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9008   -2.2207    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0188   -1.1466    1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6355   -0.9178    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6099    0.1533   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2381    0.4063   -0.8055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4015    0.7094    0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992    1.7916    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824    2.4268    1.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    2.3358    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    1.3372    0.6307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    1.5253    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    1.0141    2.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    2.2807    0.3634 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2763    3.5036   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    4.3223   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    5.3785   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    6.1469   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316    5.8595   -2.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781    4.7965   -3.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    4.0503   -2.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    2.5141    1.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722    3.5263    2.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915    1.8751    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    1.4237    2.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    1.6169    0.6099 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0460    1.9895   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    1.7644   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107223D          

111113  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0016632

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C#CC([H])([H])C([H])([H])C([H])([H])[C@@]1([H])OC(=O)C([H])([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(OC(=O)C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H57N5O9/c1-10-12-14-21-31-40(6,7)39(52)53-27(5)34(47)42-26(4)36(49)44(9)33(25(3)11-2)38(51)45-22-17-20-29(45)37(50)43(8)30(23-28-18-15-13-16-19-28)35(48)41-24-32(46)54-31/h1,13,15-16,18-19,25-27,29-31,33H,11-12,14,17,20-24H2,2-9H3,(H,41,48)(H,42,47)/t25-,26-,27-,29-,30+,31+,33-/m0/s1

> <INCHI_KEY>
HWUUCABYFFQZHH-WPTLFRNDSA-N

> <FORMULA>
C40H57N5O9

> <MOLECULAR_WEIGHT>
751.922

> <EXACT_MASS>
751.415628435

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
80.47918966280906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,9R,13S,16S,19S,24aS)-3-benzyl-19-[(2S)-butan-2-yl]-2,10,10,13,16,18-hexamethyl-9-(pent-4-yn-1-yl)-docosahydropyrrolo[2,1-i]1,19-dioxa-4,7,10,13,16-pentaazacyclodocosane-1,4,7,11,14,17,20-heptone

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.0752296726666684

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.537576367257671

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.954400942587835

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9278844030627584

> <JCHEM_POLAR_SURFACE_AREA>
171.73

> <JCHEM_REFRACTIVITY>
198.8748000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,9R,13S,16S,19S,24aS)-3-benzyl-19-[(2S)-butan-2-yl]-2,10,10,13,16,18-hexamethyl-9-(pent-4-yn-1-yl)-dodecahydropyrrolo[2,1-i]1,19-dioxa-4,7,10,13,16-pentaazacyclodocosane-1,4,7,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111113  0  0  0  0  0  0  0  0999 V2000
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    3.1361   -3.7243    3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228   -1.8592    4.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292   -2.3817    3.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -0.9011    3.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -3.1144   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -1.4637   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729   -1.6577   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -2.7275   -2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -0.9969   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309   -0.5969   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025   -0.7130   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -4.2780   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -2.0301    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008   -4.1044    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0763   -2.6594    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -3.9707    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6773   -1.6556   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6063   -2.0660   -3.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665   -2.7159   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6842   -0.6626   -3.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879    0.9280   -3.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9755    0.4463   -3.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 33 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  6
 52 54  1  0
 52  6  1  0
 21 16  1  0
 30 26  1  0
  1 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  6
 10 63  1  0
 10 64  1  0
 11 65  1  0
 14 66  1  6
 15 67  1  0
 15 68  1  0
 17 69  1  0
 18 70  1  0
 19 71  1  0
 20 72  1  0
 21 73  1  0
 23 74  1  0
 23 75  1  0
 23 76  1  0
 26 77  1  1
 27 78  1  0
 27 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  0
 29 83  1  0
 33 84  1  1
 34 85  1  6
 35 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 37 92  1  0
 37 93  1  0
 39 94  1  0
 39 95  1  0
 39 96  1  0
 42 97  1  6
 43 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  0
 47102  1  1
 48103  1  0
 48104  1  0
 48105  1  0
 53106  1  0
 53107  1  0
 53108  1  0
 54109  1  0
 54110  1  0
 54111  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.790  -3.099   3.248  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.901  -2.221   2.407  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.019  -1.147   1.405  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.636  -0.918   0.829  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.610   0.153  -0.198  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.238   0.406  -0.806  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.402   0.709   0.255  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.899   1.792   0.850  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.382   2.427   1.821  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.590   2.336   0.314  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.582   1.337   0.631  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.275   1.525   1.072  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.059   1.014   2.193  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.828   2.281   0.363  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.276   3.504  -0.299  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.225   4.322  -1.053  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.887   5.378  -0.489  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.792   6.147  -1.235  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.032   5.859  -2.538  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.378   4.797  -3.141  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.490   4.050  -2.389  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.855   2.514   1.358  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.472   3.526   2.368  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.091   1.875   1.499  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.313   1.424   2.697  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.158   1.617   0.610  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.046   1.990  -0.848  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.531   1.764  -1.229  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.102   0.919  -0.106  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.831   0.394   0.491  0.00  0.00           N+0
HETATM   31  C   UNK     0       4.579  -0.946   0.770  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.593  -1.621   1.245  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.393  -1.780   0.637  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.388  -2.958   1.576  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.591  -3.867   1.337  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.216  -2.738   3.012  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.211  -1.942   3.767  0.00  0.00           C+0
HETATM   38  N   UNK     0       3.333  -2.298  -0.759  0.00  0.00           N+0
HETATM   39  C   UNK     0       4.532  -2.102  -1.597  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.280  -2.971  -1.349  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.614  -4.062  -1.968  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.821  -2.636  -1.385  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.574  -1.185  -1.102  0.00  0.00           C+0
HETATM   44  N   UNK     0       0.031  -3.565  -0.633  0.00  0.00           N+0
HETATM   45  C   UNK     0      -1.360  -3.696  -0.545  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.901  -4.836  -0.844  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.355  -2.661  -0.135  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.469  -3.377   0.688  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.854  -2.053  -1.244  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.302  -0.900  -1.702  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.621   0.110  -2.121  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.777  -0.595  -1.802  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.602  -1.821  -1.982  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.942   0.128  -3.189  0.00  0.00           C+0
HETATM   55  H   UNK     0      -7.679  -3.866   3.979  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.450  -0.227   1.825  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.657  -1.585   0.581  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.005  -0.609   1.729  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.210  -1.849   0.498  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.390   0.071  -0.967  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.854   1.117   0.344  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.329   1.415  -1.394  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.410   3.322   0.729  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.761   2.470  -0.769  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.904   0.316   0.517  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.176   1.621  -0.450  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.478   3.127  -1.057  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.225   4.198   0.413  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.769   5.700   0.525  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.318   6.982  -0.794  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.734   6.438  -3.160  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.595   4.598  -4.178  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.000   3.220  -2.917  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.455   3.872   2.268  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.149   4.366   2.440  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.578   2.959   3.338  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.977   2.387   0.976  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.766   3.024  -1.014  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.512   1.227  -1.445  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.988   2.786  -1.216  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.641   1.312  -2.212  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.471   1.597   0.724  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.809   0.169  -0.387  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.440  -1.270   0.770  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.515  -3.653   1.271  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.273  -4.942   1.480  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.292  -3.706   2.189  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.082  -3.709   0.380  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.198  -2.282   3.269  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.136  -3.724   3.586  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.923  -1.859   4.865  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.229  -2.382   3.803  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.290  -0.901   3.441  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.834  -3.114  -2.022  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.356  -1.464  -2.469  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.373  -1.658  -1.035  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.587  -2.728  -2.506  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.099  -0.997  -0.136  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.531  -0.597  -1.263  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.103  -0.713  -1.879  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.599  -4.278  -0.062  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.897  -2.030   0.661  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.001  -4.104   0.070  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.076  -2.659   1.240  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.884  -3.971   1.451  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.677  -1.656  -1.776  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.606  -2.066  -3.100  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.266  -2.716  -1.424  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.684  -0.663  -3.919  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.188   0.928  -3.265  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.976   0.446  -3.301  0.00  0.00           H+0
CONECT    1    2   55                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   56   57                                             
CONECT    4    3    5   58   59                                             
CONECT    5    4    6   60   61                                             
CONECT    6    5    7   52   62                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   63   64                                             
CONECT   11   10   12   65                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   22   66                                             
CONECT   15   14   16   67   68                                             
CONECT   16   15   17   21                                                  
CONECT   17   16   18   69                                                  
CONECT   18   17   19   70                                                  
CONECT   19   18   20   71                                                  
CONECT   20   19   21   72                                                  
CONECT   21   20   16   73                                                  
CONECT   22   14   23   24                                                  
CONECT   23   22   74   75   76                                             
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30   77                                             
CONECT   27   26   28   78   79                                             
CONECT   28   27   29   80   81                                             
CONECT   29   28   30   82   83                                             
CONECT   30   29   31   26                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38   84                                             
CONECT   34   33   35   36   85                                             
CONECT   35   34   86   87   88                                             
CONECT   36   34   37   89   90                                             
CONECT   37   36   91   92   93                                             
CONECT   38   33   39   40                                                  
CONECT   39   38   94   95   96                                             
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44   97                                             
CONECT   43   42   98   99  100                                             
CONECT   44   42   45  101                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49  102                                             
CONECT   48   47  103  104  105                                             
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54    6                                             
CONECT   53   52  106  107  108                                             
CONECT   54   52  109  110  111                                             
CONECT   55    1                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   37                                                            
CONECT   93   37                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   48                                                            
CONECT  105   48                                                            
CONECT  106   53                                                            
CONECT  107   53                                                            
CONECT  108   53                                                            
CONECT  109   54                                                            
CONECT  110   54                                                            
CONECT  111   54                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  226    0
END

RDKit          3D

111113  0  0  0  0  0  0  0  0999 V2000
   -7.7897   -3.0991    3.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9008   -2.2207    2.4069 C   0  0  0  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

C₄₀H₅₇N₅O₉

Average Mass

751.9220 Da

Monoisotopic Mass

751.41563 Da

IUPAC Name

(3R,9R,13S,16S,19S,24aS)-3-benzyl-19-[(2S)-butan-2-yl]-2,10,10,13,16,18-hexamethyl-9-(pent-4-yn-1-yl)-docosahydropyrrolo[2,1-i]1,19-dioxa-4,7,10,13,16-pentaazacyclodocosane-1,4,7,11,14,17,20-heptone

Traditional Name

(3R,9R,13S,16S,19S,24aS)-3-benzyl-19-[(2S)-butan-2-yl]-2,10,10,13,16,18-hexamethyl-9-(pent-4-yn-1-yl)-dodecahydropyrrolo[2,1-i]1,19-dioxa-4,7,10,13,16-pentaazacyclodocosane-1,4,7,11,14,17,20-heptone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)NC(=O)[C@H](C)OC(=O)C(C)(C)[C@@H](CCCC#C)OC(=O)CNC(=O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C40H57N5O9/c1-10-12-14-21-31-40(6,7)39(52)53-27(5)34(47)42-26(4)36(49)44(9)33(25(3)11-2)38(51)45-22-17-20-29(45)37(50)43(8)30(23-28-18-15-13-16-19-28)35(48)41-24-32(46)54-31/h1,13,15-16,18-19,25-27,29-31,33H,11-12,14,17,20-24H2,2-9H3,(H,41,48)(H,42,47)/t25-,26-,27-,29-,30+,31+,33-/m0/s1

InChI Key

HWUUCABYFFQZHH-WPTLFRNDSA-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
Moorea producens	NPAtlas	28535042

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	3.46	ALOGPS
logP	3.08	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	171.73 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	198.87 m³·mol⁻¹	ChemAxon
Polarizability	80.48 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

NPA022376

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

61708704

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132487927

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Dudawalamide A (NP0016632)

MOL for NP0016632 (Dudawalamide A)

3D MOL for NP0016632 (Dudawalamide A)

3D SDF for NP0016632 (Dudawalamide A)

3D-SDF for NP0016632 (Dudawalamide A)

PDB for NP0016632 (Dudawalamide A)

3D PDB for NP0016632 (Dudawalamide A)

SMILES for NP0016632 (Dudawalamide A)

INCHI for NP0016632 (Dudawalamide A)

Structure for NP0016632 (Dudawalamide A)

3D Structure for NP0016632 (Dudawalamide A)