Np mrd loader

Showing NP-Card for Waikialoid A (NP0010683)

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Record Information
Version2.0
Created at2021-01-05 20:07:10 UTC
Updated at2021-07-15 17:06:47 UTC
NP-MRD IDNP0010683
Secondary Accession NumbersNone
Natural Product Identification
Common NameWaikialoid A
Provided ByNPAtlasNPAtlas Logo
Description Waikialoid A is found in Aspergillus sp. Waikialoid A was first documented in 2012 (PMID: 22400916).
Structure
Data?1621576416
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0010683 (Waikialoid A)


  Mrv1652307012121333D          

119133  0  0  0  0            999 V2000
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   -0.0698    0.7115    4.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -0.4527    4.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8980    0.8894    2.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  12   1  13  -1
M  END
Download

3D MOL for NP0010683 (Waikialoid A)

     RDKit          3D

119133  0  0  0  0  0  0  0  0999 V2000
   -1.5442    2.0681    7.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713    2.3734    6.2243 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5040    3.3476    6.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    3.0792    5.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    2.6169    3.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045    1.3889    3.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    0.7115    4.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -0.4527    4.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.9152    2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839   -0.2734    1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980    0.8894    2.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    1.3293    1.1551 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4836    2.4841    1.2028 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.6407    0.5722    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    0.6654   -1.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5785    1.6059   -0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
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 62116  1  0
 62117  1  0
 63118  1  0
 64119  1  0
M  CHG  2  12   1  13  -1
M  END
Download

3D SDF for NP0010683 (Waikialoid A)


  Mrv1652307012121333D          

119133  0  0  0  0            999 V2000
   -1.5442    2.0681    7.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713    2.3734    6.2243 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5040    3.3476    6.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    3.0792    5.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    2.6169    3.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045    1.3889    3.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    0.7115    4.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -0.4527    4.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.9152    2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839   -0.2734    1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980    0.8894    2.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    1.3293    1.1551 N   0  3  0  0  0  4  0  0  0  0  0  0
   -2.4836    2.4841    1.2028 O   0  5  0  0  0  1  0  0  0  0  0  0
   -1.6407    0.5722    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    0.6654   -1.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5785    1.6059   -0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4252   -0.6509   -1.7654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1002   -1.8932   -1.1571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5213   -2.0471   -1.4891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1410   -2.4425   -0.1430 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6499   -1.6427   -0.3565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0034   -3.0278   -0.7600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -3.0896   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026   -4.0255   -2.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262   -1.7587    0.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4857   -2.4351   -0.9587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -3.4108   -1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166   -3.7085   -2.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6128   -5.6451   -2.2794 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1527   -4.1648   -0.4832 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -2.8458   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129   -2.6730    0.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6610   -2.0506   -2.1920 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7000   -3.3989   -2.7578 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7388   -0.8818   -3.0965 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9581   -1.2110   -4.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -0.5864   -4.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    0.2072   -2.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    1.0988   -2.3595 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546    1.8750   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968    2.9304   -1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389    3.5915    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951    3.1495    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349    2.0942    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274    1.4639   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017    0.3965   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -0.4738   -0.5766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9006    4.6451    0.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725    5.1335   -0.4205 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2665    5.1430    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090    6.5881   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0893    3.3902   -1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    1.2093    5.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0535    4.3688    6.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    3.3303    5.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703    4.0243    5.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    3.2121    3.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -1.0267    4.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -1.8460    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541    1.7078   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4644   -1.1458   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7717   -1.9803   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6823   -2.0313   -4.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2851   -1.1822   -3.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6963    6.6091   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406    7.2330    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    6.8894   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1227    2.8562   -2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54110  1  0  0  0  0
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 61114  1  0  0  0  0
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 62117  1  0  0  0  0
 63118  1  0  0  0  0
 64119  1  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <DATABASE_ID>
NP0010683

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C3C([H])=C([H])C(OC3=C([H])C([H])=C2C2=C1C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]34N(C(=O)[C@]11N(C3=O)[C@@]3([H])[C@@]5(C6=C(C7=C(OC(C([H])=C7[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C6[H])[N+]([O-])=C5C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])[C@]67N(C(=O)[C@]35N([H])C6=O)C([H])([H])C([H])([H])C7([H])[H])[C@@]21[H])C([H])([H])C([H])([H])C4([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C52H54N6O7/c1-44(2)19-15-25-29(64-44)13-11-27-33-36-50-28-12-14-30-26(16-20-45(3,4)65-30)35(28)58(63)38(50)47(7,8)31-23-48-17-9-21-55(48)42(61)51(31,54-40(48)59)39(50)57-41(60)49-18-10-22-56(49)43(62)52(36,57)32(24-49)46(5,6)37(33)53-34(25)27/h11-16,19-20,31-32,36,39,53H,9-10,17-18,21-24H2,1-8H3,(H,54,59)/t31-,32-,36+,39-,48-,49+,50-,51+,52-/m0/s1

> <INCHI_KEY>
WZHCMAFZIFECCV-NDSGWICFSA-N

> <FORMULA>
C52H54N6O7

> <MOLECULAR_WEIGHT>
875.039

> <EXACT_MASS>
874.405398103

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
96.41018587298751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4S,10R,28S,42S,44S)-13,13,20,20,34,34,41,41-octamethyl-5,49,51,52-tetraoxo-21,33-dioxa-3,6,15,39,48,50-hexaazapentadecacyclo[42.5.2.1^{3,10}.0^{1,42}.0^{2,28}.0^{4,12}.0^{4,27}.0^{6,10}.0^{14,26}.0^{16,25}.0^{17,22}.0^{28,40}.0^{29,38}.0^{32,37}.0^{44,48}]dopentaconta-14(26),16,18,22,24,29(38),30,32(37),35,39-decaen-39-ium-39-olate

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
1.9068856351949202

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
15

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.446538151493062

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.558887783901372

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4824774586423946

> <JCHEM_POLAR_SURFACE_AREA>
150.34999999999997

> <JCHEM_REFRACTIVITY>
250.53500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,10R,28S,42S,44S)-13,13,20,20,34,34,41,41-octamethyl-5,49,51,52-tetraoxo-21,33-dioxa-3,6,15,39,48,50-hexaazapentadecacyclo[42.5.2.1^{3,10}.0^{1,42}.0^{2,28}.0^{4,12}.0^{4,27}.0^{6,10}.0^{14,26}.0^{16,25}.0^{17,22}.0^{28,40}.0^{29,38}.0^{32,37}.0^{44,48}]dopentaconta-14(26),16,18,22,24,29(38),30,32(37),35,39-decaen-39-ium-39-olate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0010683 (Waikialoid A)

     RDKit          3D

119133  0  0  0  0  0  0  0  0999 V2000
   -1.5442    2.0681    7.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713    2.3734    6.2243 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5040    3.3476    6.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    3.0792    5.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    2.6169    3.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045    1.3889    3.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    0.7115    4.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -0.4527    4.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.9152    2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839   -0.2734    1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980    0.8894    2.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    1.3293    1.1551 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4836    2.4841    1.2028 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.6407    0.5722    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    0.6654   -1.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5785    1.6059   -0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    1.2449   -2.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -0.7258   -1.5065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4252   -0.6509   -1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1002   -1.8932   -1.1571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5213   -2.0471   -1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1410   -2.4425   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2882   -1.7451    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9870   -1.6692    0.2967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341   -1.4373    0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149   -1.1117    1.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499   -1.6427   -0.3565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0034   -3.0278   -0.7600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -3.0896   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026   -4.0255   -2.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262   -1.7587    0.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4857   -2.4351   -0.9587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -3.4108   -1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166   -3.7085   -2.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -4.2624   -1.9317 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6128   -5.6451   -2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395   -6.4429   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -5.4744    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -4.1648   -0.4832 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -2.8458   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129   -2.6730    0.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
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 62116  1  0
 62117  1  0
 63118  1  0
 64119  1  0
M  CHG  2  12   1  13  -1
M  END
Download

PDB for NP0010683 (Waikialoid A)

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      -1.544   2.068   7.355  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.571   2.373   6.224  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.504   3.348   6.730  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.349   3.079   5.186  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.445   2.617   3.956  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.805   1.389   3.507  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.070   0.712   4.452  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.558  -0.453   4.096  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.444  -0.915   2.812  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.284  -0.273   1.798  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.898   0.889   2.219  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.700   1.329   1.155  0.00  0.00           N+1
HETATM   13  O   UNK     0      -2.484   2.484   1.203  0.00  0.00           O-1
HETATM   14  C   UNK     0      -1.641   0.572   0.125  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.358   0.665  -1.182  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.579   1.606  -0.964  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.707   1.245  -2.341  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.940  -0.726  -1.506  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.425  -0.651  -1.765  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.100  -1.893  -1.157  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.521  -2.047  -1.489  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.141  -2.442  -0.143  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.288  -1.745   0.903  0.00  0.00           C+0
HETATM   24  N   UNK     0      -4.987  -1.669   0.297  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.634  -1.437   0.738  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.415  -1.112   1.905  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.650  -1.643  -0.357  0.00  0.00           C+0
HETATM   28  N   UNK     0      -3.003  -3.028  -0.760  0.00  0.00           N+0
HETATM   29  C   UNK     0      -4.250  -3.090  -1.438  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.603  -4.026  -2.181  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.226  -1.759   0.054  0.00  0.00           C+0
HETATM   32  N   UNK     0      -0.486  -2.435  -0.959  0.00  0.00           N+0
HETATM   33  C   UNK     0      -0.500  -3.411  -1.957  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.317  -3.708  -2.830  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.779  -4.262  -1.932  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.613  -5.645  -2.279  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.840  -6.443  -1.014  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.016  -5.474   0.123  0.00  0.00           C+0
HETATM   39  N   UNK     0       1.153  -4.165  -0.483  0.00  0.00           N+0
HETATM   40  C   UNK     0       1.546  -2.846  -0.064  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.313  -2.673   0.841  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.891  -1.849  -0.893  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.661  -2.051  -2.192  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.700  -3.399  -2.758  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.739  -0.882  -3.096  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.958  -1.211  -4.028  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.644  -0.586  -4.013  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.162   0.207  -2.166  0.00  0.00           C+0
HETATM   49  N   UNK     0       3.126   1.099  -2.360  0.00  0.00           N+0
HETATM   50  C   UNK     0       3.255   1.875  -1.305  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.097   2.930  -1.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.039   3.591   0.206  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.095   3.150   1.103  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.235   2.094   0.830  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.327   1.464  -0.387  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.602   0.397  -0.900  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.533  -0.474  -0.577  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.539  -0.449   0.379  0.00  0.00           C+0
HETATM   59  O   UNK     0       4.901   4.645   0.476  0.00  0.00           O+0
HETATM   60  C   UNK     0       5.872   5.133  -0.421  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.266   5.143   0.222  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.609   6.588  -0.779  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.910   4.401  -1.708  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.089   3.390  -1.963  0.00  0.00           C+0
HETATM   65  O   UNK     0       0.025   1.209   5.736  0.00  0.00           O+0
HETATM   66  H   UNK     0      -2.175   1.222   7.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.048   1.796   8.288  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.253   2.931   7.457  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.840   3.096   7.740  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.054   4.369   6.690  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.323   3.330   5.995  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.870   4.024   5.439  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.037   3.212   3.279  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.148  -1.027   4.803  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.927  -1.846   2.617  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.154   1.708  -1.908  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.068   2.628  -0.917  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.095   1.456  -0.049  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.740   1.768  -2.217  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.339   2.125  -2.766  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.754   0.590  -3.270  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.464  -1.146  -2.410  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.955   0.164  -1.238  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.668  -0.675  -2.846  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.718  -2.832  -2.230  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.966  -1.074  -1.747  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.203  -2.128  -0.078  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.072  -3.558  -0.041  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.747  -0.750   1.066  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.207  -2.345   1.833  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.398  -3.826  -0.516  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.275  -2.305   1.047  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.432  -5.971  -2.986  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.327  -5.943  -2.784  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.058  -7.071  -0.778  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.745  -7.085  -1.057  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.173  -5.508   0.843  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.930  -5.689   0.723  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.772  -1.980  -1.788  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.715  -3.914  -2.737  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.383  -3.450  -3.835  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.682  -2.031  -4.688  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.820  -1.378  -3.377  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.146  -0.274  -4.601  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.426   0.503  -4.155  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.844  -0.913  -5.085  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.285  -1.182  -3.788  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.745   1.223  -3.219  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.996   3.616   2.057  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.524   1.750   1.515  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.153  -0.278  -1.541  0.00  0.00           H+0
HETATM  112  H   UNK     0       7.476   4.256   0.815  0.00  0.00           H+0
HETATM  113  H   UNK     0       7.400   6.060   0.834  0.00  0.00           H+0
HETATM  114  H   UNK     0       8.033   5.210  -0.586  0.00  0.00           H+0
HETATM  115  H   UNK     0       4.696   6.609  -1.411  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.541   7.233   0.110  0.00  0.00           H+0
HETATM  117  H   UNK     0       6.455   6.889  -1.446  0.00  0.00           H+0
HETATM  118  H   UNK     0       6.642   4.732  -2.430  0.00  0.00           H+0
HETATM  119  H   UNK     0       5.123   2.856  -2.914  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    1    3    4   65                                             
CONECT    3    2   69   70   71                                             
CONECT    4    2    5   72                                                  
CONECT    5    4    6   73                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   65                                                  
CONECT    8    7    9   74                                                  
CONECT    9    8   10   75                                                  
CONECT   10    9   11   58                                                  
CONECT   11   10   12    6                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   58                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15   76   77   78                                             
CONECT   17   15   79   80   81                                             
CONECT   18   15   19   27   82                                             
CONECT   19   18   20   83   84                                             
CONECT   20   19   21   24   29                                             
CONECT   21   20   22   85   86                                             
CONECT   22   21   23   87   88                                             
CONECT   23   22   24   89   90                                             
CONECT   24   23   25   20                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31   18                                             
CONECT   28   27   29   91                                                  
CONECT   29   28   30   20                                                  
CONECT   30   29                                                            
CONECT   31   27   32   58   92                                             
CONECT   32   31   33   42                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39   44                                             
CONECT   36   35   37   93   94                                             
CONECT   37   36   38   95   96                                             
CONECT   38   37   39   97   98                                             
CONECT   39   38   40   35                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   32   57                                             
CONECT   43   42   44   45   99                                             
CONECT   44   43   35  100  101                                             
CONECT   45   43   46   47   48                                             
CONECT   46   45  102  103  104                                             
CONECT   47   45  105  106  107                                             
CONECT   48   45   49   56                                                  
CONECT   49   48   50  108                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   64                                                  
CONECT   52   51   53   59                                                  
CONECT   53   52   54  109                                                  
CONECT   54   53   55  110                                                  
CONECT   55   54   56   50                                                  
CONECT   56   55   57   48                                                  
CONECT   57   56   58   42  111                                             
CONECT   58   57   14   10   31                                             
CONECT   59   52   60                                                       
CONECT   60   59   61   62   63                                             
CONECT   61   60  112  113  114                                             
CONECT   62   60  115  116  117                                             
CONECT   63   60   64  118                                                  
CONECT   64   63   51  119                                                  
CONECT   65    7    2                                                       
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    3                                                            
CONECT   70    3                                                            
CONECT   71    3                                                            
CONECT   72    4                                                            
CONECT   73    5                                                            
CONECT   74    8                                                            
CONECT   75    9                                                            
CONECT   76   16                                                            
CONECT   77   16                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   17                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   19                                                            
CONECT   84   19                                                            
CONECT   85   21                                                            
CONECT   86   21                                                            
CONECT   87   22                                                            
CONECT   88   22                                                            
CONECT   89   23                                                            
CONECT   90   23                                                            
CONECT   91   28                                                            
CONECT   92   31                                                            
CONECT   93   36                                                            
CONECT   94   36                                                            
CONECT   95   37                                                            
CONECT   96   37                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   43                                                            
CONECT  100   44                                                            
CONECT  101   44                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
CONECT  106   47                                                            
CONECT  107   47                                                            
CONECT  108   49                                                            
CONECT  109   53                                                            
CONECT  110   54                                                            
CONECT  111   57                                                            
CONECT  112   61                                                            
CONECT  113   61                                                            
CONECT  114   61                                                            
CONECT  115   62                                                            
CONECT  116   62                                                            
CONECT  117   62                                                            
CONECT  118   63                                                            
CONECT  119   64                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  266    0
END
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3D PDB for NP0010683 (Waikialoid A)

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SMILES for NP0010683 (Waikialoid A)
[H]N1C2=C3C([H])=C([H])C(OC3=C([H])C([H])=C2C2=C1C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]34N(C(=O)[C@]11N(C3=O)[C@@]3([H])[C@@]5(C6=C(C7=C(OC(C([H])=C7[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C6[H])[N+]([O-])=C5C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])[C@]67N(C(=O)[C@]35N([H])C6=O)C([H])([H])C([H])([H])C7([H])[H])[C@@]21[H])C([H])([H])C([H])([H])C4([H])[H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0010683 (Waikialoid A)
InChI=1S/C52H54N6O7/c1-44(2)19-15-25-29(64-44)13-11-27-33-36-50-28-12-14-30-26(16-20-45(3,4)65-30)35(28)58(63)38(50)47(7,8)31-23-48-17-9-21-55(48)42(61)51(31,54-40(48)59)39(50)57-41(60)49-18-10-22-56(49)43(62)52(36,57)32(24-49)46(5,6)37(33)53-34(25)27/h11-16,19-20,31-32,36,39,53H,9-10,17-18,21-24H2,1-8H3,(H,54,59)/t31-,32-,36+,39-,48-,49+,50-,51+,52-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC52H54N6O7
Average Mass875.0390 Da
Monoisotopic Mass874.40540 Da
IUPAC Name(1R,2S,4S,10R,28S,42S,44S)-13,13,20,20,34,34,41,41-octamethyl-5,49,51,52-tetraoxo-21,33-dioxa-3,6,15,39,48,50-hexaazapentadecacyclo[42.5.2.1^{3,10}.0^{1,42}.0^{2,28}.0^{4,12}.0^{4,27}.0^{6,10}.0^{14,26}.0^{16,25}.0^{17,22}.0^{28,40}.0^{29,38}.0^{32,37}.0^{44,48}]dopentaconta-14(26),16,18,22,24,29(38),30,32(37),35,39-decaen-39-ium-39-olate
Traditional Name(1R,2S,4S,10R,28S,42S,44S)-13,13,20,20,34,34,41,41-octamethyl-5,49,51,52-tetraoxo-21,33-dioxa-3,6,15,39,48,50-hexaazapentadecacyclo[42.5.2.1^{3,10}.0^{1,42}.0^{2,28}.0^{4,12}.0^{4,27}.0^{6,10}.0^{14,26}.0^{16,25}.0^{17,22}.0^{28,40}.0^{29,38}.0^{32,37}.0^{44,48}]dopentaconta-14(26),16,18,22,24,29(38),30,32(37),35,39-decaen-39-ium-39-olate
CAS Registry NumberNot Available
SMILES
CC1(C)OC2=CC=C3C(NC4=C3[C@@H]3C56[C@H](N7C(=O)[C@]89CCCN8C(=O)C37C(C9)C4(C)C)C34NC(=O)[C@@]7(CCCN7C3=O)CC4C(C)(C)C5=[N+]([O-])C3=C4C=CC(C)(C)OC4=CC=C63)=C2C=C1
InChI Identifier
InChI=1S/C52H54N6O7/c1-44(2)19-15-25-29(64-44)13-11-27-33-36-50-28-12-14-30-26(16-20-45(3,4)65-30)35(28)58(63)38(50)47(7,8)31-23-48-17-9-21-55(48)42(61)51(31,54-40(48)59)39(50)57-41(60)49-18-10-22-56(49)43(62)52(36,57)32(24-49)46(5,6)37(33)53-34(25)27/h11-16,19-20,31-32,36,39,53H,9-10,17-18,21-24H2,1-8H3,(H,54,59)/t31?,32?,36-,39+,48-,49-,50?,51?,52?/m1/s1
InChI KeyWZHCMAFZIFECCV-NDSGWICFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aspergillus sp.NPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.58ALOGPS
logP1.91ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)4.56ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area150.35 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity250.54 m³·mol⁻¹ChemAxon
Polarizability96.41 ųChemAxon
Number of Rings15ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Wang X, You J, King JB, Powell DR, Cichewicz RH: Waikialoid A suppresses hyphal morphogenesis and inhibits biofilm development in pathogenic Candida albicans. J Nat Prod. 2012 Apr 27;75(4):707-15. doi: 10.1021/np2009994. Epub 2012 Mar 8. [PubMed:22400916  ]