Np mrd loader

Showing NP-Card for Waikialoid B (NP0010684)

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Record Information
Version2.0
Created at2021-01-05 20:07:13 UTC
Updated at2021-07-15 17:06:47 UTC
NP-MRD IDNP0010684
Secondary Accession NumbersNone
Natural Product Identification
Common NameWaikialoid B
Provided ByNPAtlasNPAtlas Logo
Description Waikialoid B is found in Aspergillus sp. Based on a literature review very few articles have been published on waikialoid B.
Structure
Data?1621576416
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0010684 (Waikialoid B)


  Mrv1652307012121333D          

121135  0  0  0  0            999 V2000
   -4.3457   -6.1651    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -5.5703    1.5214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0392   -6.7718    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899   -4.6652    2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -3.3953    2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -2.7941    1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -3.6623    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046   -3.1874   -0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -1.8702   -1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -0.9774   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -1.4797    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -0.4214    2.1288 N   0  3  0  0  0  4  0  0  0  0  0  0
   -2.3154   -0.5738    3.4370 O   0  5  0  0  0  1  0  0  0  0  0  0
   -1.5370    0.6829    1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    2.0331    2.1872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3137    2.2703    2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    2.1452    3.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    3.0720    1.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7828    4.0788    1.6543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1226    4.9465    0.4415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8008    6.2114    0.7455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8553    6.2754   -0.3683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2435    4.8442   -0.6634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1067    4.0925   -0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    2.7446   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1032    2.6354   -0.2240 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5293   -1.0998   -2.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4521    2.2823   -1.7405 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8050    1.8731   -1.2844 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8558    1.8200   -2.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    2.9977   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.6363   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -0.3766   -0.4054 N   0  3  0  0  0  4  0  0  0  0  0  0
    4.6775   -0.5270   -1.1907 O   0  5  0  0  0  1  0  0  0  0  0  0
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    4.1234    2.6821    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
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 65121  1  1  0  0  0
M  CHG  4  12   1  13  -1  49   1  50  -1
M  END
Download

3D MOL for NP0010684 (Waikialoid B)

     RDKit          3D

121135  0  0  0  0  0  0  0  0999 V2000
   -4.3457   -6.1651    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -5.5703    1.5214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0392   -6.7718    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899   -4.6652    2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -3.3953    2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -2.7941    1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -3.6623    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046   -3.1874   -0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -1.8702   -1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -0.9774   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -1.4797    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -0.4214    2.1288 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3154   -0.5738    3.4370 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5370    0.6829    1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    2.0331    2.1872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3137    2.2703    2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7828    4.0788    1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    4.9465    0.4415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8008    6.2114    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8553    6.2754   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435    4.8442   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1067    4.0925   -0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    2.7446   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    1.7422   -0.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    2.6354   -0.2240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6518    3.7551   -1.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    5.0243   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3493    2.0626   -5.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0768    0.0352   -2.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -1.0998   -2.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    1.0445   -1.4878 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4521    2.2823   -1.7405 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2864    2.7168   -3.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050    1.8731   -1.2844 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8558    1.8200   -2.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    2.9977   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.6363   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -0.3766   -0.4054 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.6775   -0.5270   -1.1907 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.1464   -1.2967    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -0.7985    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -1.5661    2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -2.7633    2.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8748   -5.1565    2.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -6.4364    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4670    1.0887   -6.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    0.2191   -6.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    0.1658   -5.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430   -1.1165   -5.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116    3.0793   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    3.7207   -3.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    2.7666   -3.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454    1.0269   -3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    1.6615   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5985    3.8352   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3869    1.9587    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
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  2  4  1  0
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 67  2  1  0
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 37 97  1  0
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 38100  1  0
 43101  1  1
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 53110  1  0
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 60115  1  0
 60116  1  0
 61117  1  0
 61118  1  0
 61119  1  0
 64120  1  0
 65121  1  1
M  CHG  4  12   1  13  -1  49   1  50  -1
M  END
Download

3D SDF for NP0010684 (Waikialoid B)


  Mrv1652307012121333D          

121135  0  0  0  0            999 V2000
   -4.3457   -6.1651    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -5.5703    1.5214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0392   -6.7718    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899   -4.6652    2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -3.3953    2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -2.7941    1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -3.6623    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046   -3.1874   -0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -1.8702   -1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -0.9774   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -1.4797    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -0.4214    2.1288 N   0  3  0  0  0  4  0  0  0  0  0  0
   -2.3154   -0.5738    3.4370 O   0  5  0  0  0  1  0  0  0  0  0  0
   -1.5370    0.6829    1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    2.0331    2.1872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3137    2.2703    2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    2.1452    3.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    3.0720    1.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7828    4.0788    1.6543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1226    4.9465    0.4415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8008    6.2114    0.7455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8553    6.2754   -0.3683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2435    4.8442   -0.6634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1067    4.0925   -0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    2.7446   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    1.7422   -0.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    2.6354   -0.2240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6518    3.7551   -1.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    5.0243   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375    6.0656   -0.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934    1.3227   -0.7472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7966    1.3549   -1.8684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    1.6142   -3.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172    1.7039   -3.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    1.7583   -3.9483 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3493    2.0626   -5.3829 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7888    0.7882   -6.0626 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5136   -0.0395   -5.0255 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0562    0.4706   -3.7714 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768    0.0352   -2.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -1.0998   -2.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    1.0445   -1.4878 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4521    2.2823   -1.7405 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2864    2.7168   -3.1350 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8050    1.8731   -1.2844 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8558    1.8200   -2.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    2.9977   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.6363   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -0.3766   -0.4054 N   0  3  0  0  0  4  0  0  0  0  0  0
    4.6775   -0.5270   -1.1907 O   0  5  0  0  0  1  0  0  0  0  0  0
    3.1464   -1.2967    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -0.7985    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -1.5661    2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -2.7633    2.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570   -3.2450    1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -2.4988    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051   -3.0486    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344   -4.2025    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -5.0243    1.7984 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8748   -5.1565    2.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -6.4364    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -4.4272    2.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915    0.4470    0.5732 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2177    1.4385    1.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319    0.8244   -0.0191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9351    0.4266    0.2238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5109   -4.9877    0.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952   -6.7669    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330   -6.8680    2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020   -5.3734    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -7.1869    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399   -6.4707    2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -7.5805    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -5.0212    3.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680   -2.7577    3.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637   -3.8272   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -1.5429   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    3.0279    2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    1.3177    3.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    2.7454    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    1.5309    4.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211    1.7085    2.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    3.1676    3.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    3.7428    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888    3.5754    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962    4.7266    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066    6.1570    1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439    7.0884    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122    6.6445   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7089    6.9051   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0913    4.5875    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987    4.7338   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809    3.6411   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367    0.7443   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    2.9259   -5.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074    2.2566   -5.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    1.0887   -6.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    0.2191   -6.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    0.1658   -5.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430   -1.1165   -5.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116    3.0793   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    3.7207   -3.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    2.7666   -3.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454    1.0269   -3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    1.6615   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729    2.8506   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    3.3941    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234    2.6821    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985    3.8352   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790   -1.1814    2.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -3.3307    3.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820   -2.5199   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220   -4.5758    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8405   -4.2238    3.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8850   -5.3470    2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5344   -5.9836    3.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -6.4011    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -7.1094    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099   -6.8012    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    1.1006    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869    1.9587    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
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 22 90  1  0  0  0  0
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 23 92  1  0  0  0  0
 28 93  1  0  0  0  0
 31 94  1  6  0  0  0
 36 95  1  0  0  0  0
 36 96  1  0  0  0  0
 37 97  1  0  0  0  0
 37 98  1  0  0  0  0
 38 99  1  0  0  0  0
 38100  1  0  0  0  0
 43101  1  1  0  0  0
 44102  1  0  0  0  0
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 46104  1  0  0  0  0
 46105  1  0  0  0  0
 46106  1  0  0  0  0
 47107  1  0  0  0  0
 47108  1  0  0  0  0
 47109  1  0  0  0  0
 53110  1  0  0  0  0
 54111  1  0  0  0  0
 57112  1  0  0  0  0
 58113  1  0  0  0  0
 60114  1  0  0  0  0
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 60116  1  0  0  0  0
 61117  1  0  0  0  0
 61118  1  0  0  0  0
 61119  1  0  0  0  0
 64120  1  0  0  0  0
 65121  1  1  0  0  0
M  CHG  4  12   1  13  -1  49   1  50  -1
M  END
> <DATABASE_ID>
NP0010684

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C3=C(C4=C(OC(C([H])=C4[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C3[H])[N+]([O-])=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]

> <INCHI_IDENTIFIER>
InChI=1S/C52H54N6O9/c1-43(2)19-15-25-29(66-43)13-11-27-33(25)57(64)36-45(5,6)31-23-47-17-9-21-54(47)41(61)50(31,53-39(47)59)38-49(27,36)35-51-32(24-48(40(60)56(38)51)18-10-22-55(48)42(51)62)46(7,8)37-52(35,63)28-12-14-30-26(34(28)58(37)65)16-20-44(3,4)67-30/h11-16,19-20,31-32,35,38,63H,9-10,17-18,21-24H2,1-8H3,(H,53,59)/t31-,32+,35+,38-,47-,48+,49-,50+,51-,52-/m0/s1

> <INCHI_KEY>
WMVPIWNYGIBPQV-BRNHVWTHSA-N

> <FORMULA>
C52H54N6O9

> <MOLECULAR_WEIGHT>
907.037

> <EXACT_MASS>
906.395227343

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
96.52664468294098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4S,10R,12R,26R,27R,28S,42S,44S)-26-hydroxy-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-14,16(25),17(22),18,23,29(38),30,32(37),35,39-decaene-15,39-diium-15,39-bis(olate)

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
-2.063917334610158

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
15

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.534913671217092

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.714522766166711

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3340638510925786

> <JCHEM_POLAR_SURFACE_AREA>
180.85999999999996

> <JCHEM_REFRACTIVITY>
262.8319

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,10R,12R,26R,27R,28S,42S,44S)-26-hydroxy-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-14,16(25),17(22),18,23,29(38),30,32(37),35,39-decaene-15,39-diium-15,39-bis(olate)

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0010684 (Waikialoid B)

     RDKit          3D

121135  0  0  0  0  0  0  0  0999 V2000
   -4.3457   -6.1651    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -5.5703    1.5214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0392   -6.7718    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899   -4.6652    2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -3.3953    2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -2.7941    1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -3.6623    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046   -3.1874   -0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -1.8702   -1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -0.9774   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -1.4797    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -0.4214    2.1288 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3154   -0.5738    3.4370 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5370    0.6829    1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    2.0331    2.1872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3137    2.2703    2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    2.1452    3.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    3.0720    1.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7828    4.0788    1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    4.9465    0.4415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8008    6.2114    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8553    6.2754   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435    4.8442   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1067    4.0925   -0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    2.7446   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    1.7422   -0.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    2.6354   -0.2240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6518    3.7551   -1.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    5.0243   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375    6.0656   -0.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934    1.3227   -0.7472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7966    1.3549   -1.8684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    1.6142   -3.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
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 61119  1  0
 64120  1  0
 65121  1  1
M  CHG  4  12   1  13  -1  49   1  50  -1
M  END
Download

PDB for NP0010684 (Waikialoid B)

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      -4.346  -6.165   1.246  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.956  -5.570   1.521  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.039  -6.772   1.765  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.990  -4.665   2.657  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.626  -3.395   2.564  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.161  -2.794   1.321  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.129  -3.662   0.227  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.705  -3.187  -0.985  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.319  -1.870  -1.085  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.328  -0.977  -0.027  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.767  -1.480   1.177  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.888  -0.421   2.129  0.00  0.00           N+1
HETATM   13  O   UNK     0      -2.315  -0.574   3.437  0.00  0.00           O-1
HETATM   14  C   UNK     0      -1.537   0.683   1.582  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.542   2.033   2.187  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.314   2.270   2.995  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.696   2.145   3.213  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.717   3.072   1.137  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.783   4.079   1.654  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.123   4.947   0.442  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.801   6.211   0.746  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.855   6.275  -0.368  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.244   4.844  -0.663  0.00  0.00           C+0
HETATM   24  N   UNK     0      -4.107   4.093  -0.267  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.614   2.745  -0.341  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.337   1.742  -0.488  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.103   2.635  -0.224  0.00  0.00           C+0
HETATM   28  N   UNK     0      -1.652   3.755  -1.091  0.00  0.00           N+0
HETATM   29  C   UNK     0      -1.973   5.024  -0.497  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.337   6.066  -0.760  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.693   1.323  -0.747  0.00  0.00           C+0
HETATM   32  N   UNK     0      -0.797   1.355  -1.868  0.00  0.00           N+0
HETATM   33  C   UNK     0      -0.931   1.614  -3.286  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.017   1.704  -3.870  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.403   1.758  -3.948  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.349   2.063  -5.383  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.789   0.788  -6.063  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.514  -0.040  -5.026  0.00  0.00           C+0
HETATM   39  N   UNK     0       1.056   0.471  -3.771  0.00  0.00           N+0
HETATM   40  C   UNK     0       1.077   0.035  -2.379  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.529  -1.100  -2.224  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.554   1.044  -1.488  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.452   2.282  -1.740  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.286   2.717  -3.135  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.805   1.873  -1.284  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.856   1.820  -2.363  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.287   2.998  -0.337  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.802   0.636  -0.464  0.00  0.00           C+0
HETATM   49  N   UNK     0       3.571  -0.377  -0.405  0.00  0.00           N+1
HETATM   50  O   UNK     0       4.678  -0.527  -1.191  0.00  0.00           O-1
HETATM   51  C   UNK     0       3.146  -1.297   0.583  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.997  -0.799   1.202  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.479  -1.566   2.205  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.020  -2.763   2.612  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.157  -3.245   1.989  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.711  -2.499   0.973  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.905  -3.049   0.339  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.434  -4.202   0.714  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.862  -5.024   1.798  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.875  -5.157   2.955  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.561  -6.436   1.317  0.00  0.00           C+0
HETATM   62  O   UNK     0       3.737  -4.427   2.351  0.00  0.00           O+0
HETATM   63  C   UNK     0       1.692   0.447   0.573  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.218   1.438   1.493  0.00  0.00           O+0
HETATM   65  C   UNK     0       0.432   0.824  -0.019  0.00  0.00           C+0
HETATM   66  C   UNK     0      -0.935   0.427   0.224  0.00  0.00           C+0
HETATM   67  O   UNK     0      -2.511  -4.988   0.323  0.00  0.00           O+0
HETATM   68  H   UNK     0      -4.295  -6.767   0.305  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.633  -6.868   2.048  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.102  -5.373   1.072  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.673  -7.187   0.800  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.140  -6.471   2.331  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.609  -7.580   2.264  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.321  -5.021   3.619  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.668  -2.758   3.455  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.664  -3.827  -1.878  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.047  -1.543  -2.084  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.360   3.028   2.519  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.178   1.318   3.192  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.548   2.745   3.994  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.338   1.531   4.092  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.621   1.708   2.862  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.750   3.168   3.639  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.806   3.743   1.181  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.689   3.575   1.991  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.396   4.727   2.433  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.307   6.157   1.728  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.144   7.088   0.725  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.312   6.644  -1.266  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.709   6.905  -0.091  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.091   4.588   0.005  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.499   4.734  -1.734  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.181   3.641  -1.982  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.637   0.744  -1.013  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.011   2.926  -5.659  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.707   2.257  -5.680  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.467   1.089  -6.890  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.058   0.219  -6.499  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.608   0.166  -5.169  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.343  -1.117  -5.178  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.012   3.079  -1.078  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.830   3.721  -3.264  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.230   2.767  -3.748  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.745   1.027  -3.092  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.844   1.662  -1.835  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.973   2.851  -2.784  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.426   3.394   0.238  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.123   2.682   0.283  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.599   3.835  -1.030  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.579  -1.181   2.744  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.568  -3.331   3.412  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.382  -2.520  -0.454  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.322  -4.576   0.219  0.00  0.00           H+0
HETATM  114  H   UNK     0       5.840  -4.224   3.573  0.00  0.00           H+0
HETATM  115  H   UNK     0       6.885  -5.347   2.591  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.534  -5.984   3.624  0.00  0.00           H+0
HETATM  117  H   UNK     0       4.553  -6.401   0.208  0.00  0.00           H+0
HETATM  118  H   UNK     0       5.398  -7.109   1.607  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.610  -6.801   1.752  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.091   1.101   1.754  0.00  0.00           H+0
HETATM  121  H   UNK     0       0.387   1.959   0.287  0.00  0.00           H+0
CONECT    1    2   68   69   70                                             
CONECT    2    1    3    4   67                                             
CONECT    3    2   71   72   73                                             
CONECT    4    2    5   74                                                  
CONECT    5    4    6   75                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   67                                                  
CONECT    8    7    9   76                                                  
CONECT    9    8   10   77                                                  
CONECT   10    9   11   66                                                  
CONECT   11   10   12    6                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   66                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15   78   79   80                                             
CONECT   17   15   81   82   83                                             
CONECT   18   15   19   27   84                                             
CONECT   19   18   20   85   86                                             
CONECT   20   19   21   24   29                                             
CONECT   21   20   22   87   88                                             
CONECT   22   21   23   89   90                                             
CONECT   23   22   24   91   92                                             
CONECT   24   23   25   20                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31   18                                             
CONECT   28   27   29   93                                                  
CONECT   29   28   30   20                                                  
CONECT   30   29                                                            
CONECT   31   27   32   66   94                                             
CONECT   32   31   33   42                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39   44                                             
CONECT   36   35   37   95   96                                             
CONECT   37   36   38   97   98                                             
CONECT   38   37   39   99  100                                             
CONECT   39   38   40   35                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   32   65                                             
CONECT   43   42   44   45  101                                             
CONECT   44   43   35  102  103                                             
CONECT   45   43   46   47   48                                             
CONECT   46   45  104  105  106                                             
CONECT   47   45  107  108  109                                             
CONECT   48   45   49   63                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   56                                                  
CONECT   52   51   53   63                                                  
CONECT   53   52   54  110                                                  
CONECT   54   53   55  111                                                  
CONECT   55   54   56   62                                                  
CONECT   56   55   57   51                                                  
CONECT   57   56   58  112                                                  
CONECT   58   57   59  113                                                  
CONECT   59   58   60   61   62                                             
CONECT   60   59  114  115  116                                             
CONECT   61   59  117  118  119                                             
CONECT   62   59   55                                                       
CONECT   63   52   64   65   48                                             
CONECT   64   63  120                                                       
CONECT   65   63   66   42  121                                             
CONECT   66   65   14   10   31                                             
CONECT   67    7    2                                                       
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    3                                                            
CONECT   72    3                                                            
CONECT   73    3                                                            
CONECT   74    4                                                            
CONECT   75    5                                                            
CONECT   76    8                                                            
CONECT   77    9                                                            
CONECT   78   16                                                            
CONECT   79   16                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   17                                                            
CONECT   83   17                                                            
CONECT   84   18                                                            
CONECT   85   19                                                            
CONECT   86   19                                                            
CONECT   87   21                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   23                                                            
CONECT   93   28                                                            
CONECT   94   31                                                            
CONECT   95   36                                                            
CONECT   96   36                                                            
CONECT   97   37                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   43                                                            
CONECT  102   44                                                            
CONECT  103   44                                                            
CONECT  104   46                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
CONECT  107   47                                                            
CONECT  108   47                                                            
CONECT  109   47                                                            
CONECT  110   53                                                            
CONECT  111   54                                                            
CONECT  112   57                                                            
CONECT  113   58                                                            
CONECT  114   60                                                            
CONECT  115   60                                                            
CONECT  116   60                                                            
CONECT  117   61                                                            
CONECT  118   61                                                            
CONECT  119   61                                                            
CONECT  120   64                                                            
CONECT  121   65                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  270    0
END
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3D PDB for NP0010684 (Waikialoid B)

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SMILES for NP0010684 (Waikialoid B)
[H]O[C@]12C3=C(C4=C(OC(C([H])=C4[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C3[H])[N+]([O-])=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]
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INCHI for NP0010684 (Waikialoid B)
InChI=1S/C52H54N6O9/c1-43(2)19-15-25-29(66-43)13-11-27-33(25)57(64)36-45(5,6)31-23-47-17-9-21-54(47)41(61)50(31,53-39(47)59)38-49(27,36)35-51-32(24-48(40(60)56(38)51)18-10-22-55(48)42(51)62)46(7,8)37-52(35,63)28-12-14-30-26(34(28)58(37)65)16-20-44(3,4)67-30/h11-16,19-20,31-32,35,38,63H,9-10,17-18,21-24H2,1-8H3,(H,53,59)/t31-,32+,35+,38-,47-,48+,49-,50+,51-,52-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC52H54N6O9
Average Mass907.0370 Da
Monoisotopic Mass906.39523 Da
IUPAC Name(1R,2S,4S,10R,12R,26R,27R,28S,42S,44S)-26-hydroxy-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-14,16(25),17(22),18,23,29(38),30,32(37),35,39-decaene-15,39-diium-15,39-bis(olate)
Traditional Name(1R,2S,4S,10R,12R,26R,27R,28S,42S,44S)-26-hydroxy-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-14,16(25),17(22),18,23,29(38),30,32(37),35,39-decaene-15,39-diium-15,39-bis(olate)
CAS Registry NumberNot Available
SMILES
CC1(C)OC2=C(C=C1)C1=C(C=C2)[C@]2(O)[C@@H]3C45[C@H](N6C(=O)[C@]78CCCN7C(=O)C36C(C8)C(C)(C)C2=[N+]1[O-])C12NC(=O)[C@]3(CCCN3C1=O)CC2C(C)(C)C4=[N+]([O-])C1=C5C=CC2=C1C=CC(C)(C)O2
InChI Identifier
InChI=1S/C52H54N6O9/c1-43(2)19-15-25-29(66-43)13-11-27-33(25)57(64)36-45(5,6)31-23-47-17-9-21-54(47)41(61)50(31,53-39(47)59)38-49(27,36)35-51-32(24-48(40(60)56(38)51)18-10-22-55(48)42(51)62)46(7,8)37-52(35,63)28-12-14-30-26(34(28)58(37)65)16-20-44(3,4)67-30/h11-16,19-20,31-32,35,38,63H,9-10,17-18,21-24H2,1-8H3,(H,53,59)/t31?,32?,35-,38+,47+,48-,49?,50?,51?,52+/m1/s1
InChI KeyWMVPIWNYGIBPQV-BRNHVWTHSA-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
logP2.19ALOGPS
logP-2.1ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)3.71ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area180.86 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity262.83 m³·mol⁻¹ChemAxon
Polarizability96.53 ųChemAxon
Number of Rings15ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA002201  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID34532822  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71593933  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References