Np mrd loader

Showing NP-Card for isotubocaposide B (NP0032735)

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Record Information
Version2.0
Created at2021-06-19 23:27:36 UTC
Updated at2021-06-30 00:02:06 UTC
NP-MRD IDNP0032735
Secondary Accession NumbersNone
Natural Product Identification
Common Nameisotubocaposide B
Provided ByJEOL DatabaseJEOL Logo
DescriptionIsotubocaposide B belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. isotubocaposide B is found in Tubocapsicum anomalum and Tubocapsicum anomalum MAKINO . isotubocaposide B was first documented in 2007 (Kiyota, N., et al.). Based on a literature review very few articles have been published on Isotubocaposide B.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0032735 (isotubocaposide B)


  Mrv1652306202101273D          

122129  0  0  0  0            999 V2000
    3.4594   -2.4190   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -2.2977   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -3.0369   -1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -1.2559   -0.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -0.9629    0.7212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1878   -1.6812    2.0674 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3853   -1.1437    2.8603 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4992   -1.7082    4.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -3.1335    4.2105 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3057   -3.7080    4.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -5.1457    4.3564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1163   -5.6559    4.4231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8107   -5.2761    3.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825   -5.6665    3.2437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6560   -5.8127    1.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866   -4.6125    1.1169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3723   -4.6333    0.1817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3733   -3.4620   -0.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0575   -2.1964    1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489   -3.5002    3.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5952   -2.2838    3.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -4.6760    4.0163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2633   -5.3763    4.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258   -5.6294    5.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5223   -5.0052    5.5830 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1952   -5.3705    6.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -3.4879    5.4588 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2639    0.3756    3.0497 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.5069    3.0837    0.2556 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1866    2.7985   -0.4784 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4042   -3.2579   -2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0032735 (isotubocaposide B)

     RDKit          3D

122129  0  0  0  0  0  0  0  0999 V2000
    3.4594   -2.4190   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -2.2977   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -3.0369   -1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -1.2559   -0.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -0.9629    0.7212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1878   -1.6812    2.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -1.1437    2.8603 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4992   -1.7082    4.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -3.1335    4.2105 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3057   -3.7080    4.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -5.1457    4.3564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1163   -5.6559    4.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -5.2761    3.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825   -5.6665    3.2437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6560   -5.8127    1.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866   -4.6125    1.1169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3723   -4.6333    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -3.4620   -0.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -3.3118    1.9434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0575   -2.1964    1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489   -3.5002    3.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5952   -2.2838    3.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -4.6760    4.0163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2633   -5.3763    4.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258   -5.6294    5.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2507   -7.0530    5.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4213    5.0841   -6.2059 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8982    4.3492   -7.3539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2011    3.9220   -6.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0032735 (isotubocaposide B)


  Mrv1652306202101273D          

122129  0  0  0  0            999 V2000
    3.4594   -2.4190   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -2.2977   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -3.0369   -1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -1.2559   -0.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -0.9629    0.7212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1878   -1.6812    2.0674 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3853   -1.1437    2.8603 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4992   -1.7082    4.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -3.1335    4.2105 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3057   -3.7080    4.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -5.1457    4.3564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1163   -5.6559    4.4231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8107   -5.2761    3.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825   -5.6665    3.2437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6560   -5.8127    1.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866   -4.6125    1.1169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3723   -4.6333    0.1817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3733   -3.4620   -0.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -3.3118    1.9434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0575   -2.1964    1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489   -3.5002    3.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5952   -2.2838    3.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -4.6760    4.0163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2633   -5.3763    4.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258   -5.6294    5.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2507   -7.0530    5.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -5.0052    5.5830 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1952   -5.3705    6.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -3.4879    5.4588 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7600   -2.9475    5.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    0.3756    3.0497 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9975    1.1331    1.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154    2.2311    1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    3.0837    0.2556 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1866    2.7985   -0.4784 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2067    3.4028   -1.8873 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4292    4.9028   -2.0196 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9494    5.2239   -3.4425 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2660    3.9396   -3.9928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8790    4.2664   -4.9751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5068    3.0147   -5.6101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7121    3.3677   -7.1009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8007    2.0908   -7.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090    4.1205   -7.3828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4213    5.0841   -6.2059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3967    6.1182   -6.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052    5.8203   -6.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285    6.7075   -7.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982    4.3492   -7.3539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2011    3.9220   -6.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    4.3729   -8.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855    3.1466   -2.6958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3621    3.7131   -2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166    1.6229   -2.8567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2358    0.8997   -1.4991 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9540    1.2648   -0.5749 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8795    0.5926    0.8587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4750    0.9052    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -3.2579   -2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -1.5045   -2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683   -2.6094   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -1.3589    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -1.5956    2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274   -2.7519    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -1.3587    2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214   -3.4877    3.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -5.5131    3.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208   -5.2170    5.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338   -6.7480    4.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677   -6.6655    3.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -4.6170    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972   -5.5177   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367   -4.6657    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -3.4235   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138   -3.0434    2.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649   -2.2689    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741   -3.6569    2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -1.5756    3.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -4.2975    4.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190   -5.7456    3.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -5.3494    6.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -7.2525    6.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308   -5.4245    4.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902   -4.7999    6.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737   -3.0643    6.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -1.9884    5.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    0.7374    3.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    0.5900    3.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042    2.5625    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    4.1371    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    2.9310   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780    3.2593    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430    2.9217   -2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434    5.4632   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803    5.1767   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    6.0770   -3.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    5.5050   -4.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335    3.3764   -4.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    4.8274   -4.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126    2.1683   -5.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    2.7097   -5.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    2.3122   -9.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528    1.4244   -7.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143    1.5301   -7.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635    3.4578   -7.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    4.6291   -8.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    5.5767   -6.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    2.8808   -6.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476    4.5215   -7.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    4.0467   -5.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192    5.0866   -8.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    3.3295   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1336    1.3648   -3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    1.2327   -3.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    1.1213   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367   -0.1791   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473    0.8706   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087    0.4098    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845    1.9794    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0032735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])C([H])([H])C4=C([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])C([H])([H])[C@]([H])([C@]7([H])C([H])([H])[C@]8(C([H])([H])[H])C([H])([H])[C@@]7([H])OC(=O)[C@]8(O[H])C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@@]4(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H64O16/c1-18(44)54-29-13-20(55-37-35(50)33(48)31(46)28(57-37)17-53-36-34(49)32(47)30(45)27(16-43)56-36)12-19-6-7-21-23-8-9-24(40(23,3)11-10-25(21)41(19,29)4)22-14-39(2)15-26(22)58-38(51)42(39,5)52/h6,20-37,43,45-50,52H,7-17H2,1-5H3/t20-,21+,22+,23+,24-,25+,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36-,37-,39-,40+,41+,42-/m1/s1

> <INCHI_KEY>
BFLFPDNXHIUGOT-WENSRUCSSA-N

> <FORMULA>
C42H64O16

> <MOLECULAR_WEIGHT>
824.958

> <EXACT_MASS>
824.419435981

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
87.59829137886265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,5R,10S,11S,14R,15S)-14-[(1R,4S,5R,7S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-3-yl acetate

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.1464373830000019

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.179558751318883

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.730124423039324

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996

> <JCHEM_REFRACTIVITY>
199.95560000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,5R,10S,11S,14R,15S)-14-[(1R,4S,5R,7S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0032735 (isotubocaposide B)

     RDKit          3D

122129  0  0  0  0  0  0  0  0999 V2000
    3.4594   -2.4190   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -2.2977   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -3.0369   -1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -1.2559   -0.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -0.9629    0.7212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1878   -1.6812    2.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -1.1437    2.8603 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4992   -1.7082    4.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -3.1335    4.2105 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3057   -3.7080    4.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -5.1457    4.3564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1163   -5.6559    4.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -5.2761    3.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825   -5.6665    3.2437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6560   -5.8127    1.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866   -4.6125    1.1169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3723   -4.6333    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -3.4620   -0.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -3.3118    1.9434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0575   -2.1964    1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489   -3.5002    3.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5952   -2.2838    3.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -4.6760    4.0163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2633   -5.3763    4.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258   -5.6294    5.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2507   -7.0530    5.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -5.0052    5.5830 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1952   -5.3705    6.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -3.4879    5.4588 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7600   -2.9475    5.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    0.3756    3.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975    1.1331    1.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154    2.2311    1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    3.0837    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    2.7985   -0.4784 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2067    3.4028   -1.8873 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4292    4.9028   -2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0032735 (isotubocaposide B)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.459  -2.419  -1.671  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.159  -2.298  -0.938  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.199  -3.037  -1.109  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.216  -1.256  -0.069  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.033  -0.963   0.721  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.188  -1.681   2.067  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.385  -1.144   2.860  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.499  -1.708   4.175  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.605  -3.134   4.210  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.306  -3.708   4.310  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.332  -5.146   4.356  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.116  -5.656   4.423  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.811  -5.276   3.227  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.183  -5.667   3.244  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.656  -5.813   1.898  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.587  -4.612   1.117  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.372  -4.633   0.182  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.373  -3.462  -0.636  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.611  -3.312   1.943  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.058  -2.196   1.155  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.549  -3.500   3.131  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.595  -2.284   3.893  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.095  -4.676   4.016  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.263  -5.376   4.496  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.126  -5.629   5.580  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.251  -7.053   5.581  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.522  -5.005   5.583  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.195  -5.370   6.798  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.431  -3.488   5.459  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.760  -2.947   5.382  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.264   0.376   3.050  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.998   1.133   1.767  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.715   2.231   1.468  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.507   3.084   0.256  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.187   2.799  -0.478  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.207   3.403  -1.887  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.429   4.903  -2.020  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.949   5.224  -3.442  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.266   3.940  -3.993  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.879   4.266  -4.975  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.507   3.015  -5.610  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.712   3.368  -7.101  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.801   2.091  -7.947  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.409   4.120  -7.383  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.421   5.084  -6.206  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.397   6.118  -6.445  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.605   5.820  -6.978  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.429   6.707  -7.202  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.898   4.349  -7.354  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.201   3.922  -6.667  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.167   4.373  -8.773  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.086   3.147  -2.696  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.362   3.713  -2.027  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.217   1.623  -2.857  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.236   0.900  -1.499  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.954   1.265  -0.575  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.880   0.593   0.859  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.475   0.905   1.546  0.00  0.00           C+0
HETATM   59  H   UNK     0       3.404  -3.258  -2.371  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.651  -1.504  -2.238  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.268  -2.609  -0.962  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.144  -1.359   0.220  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.275  -1.596   2.667  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.327  -2.752   1.879  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.318  -1.359   2.323  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.121  -3.488   3.308  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.782  -5.513   3.425  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.621  -5.217   5.290  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.134  -6.748   4.508  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.268  -6.665   3.688  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.477  -4.617   0.475  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.397  -5.518  -0.463  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.437  -4.666   0.749  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.474  -3.424  -1.038  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.614  -3.043   2.307  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.565  -2.269   0.306  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.574  -3.657   2.773  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.707  -1.576   3.228  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.587  -4.298   4.908  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.719  -5.746   3.717  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.606  -5.349   6.505  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.898  -7.253   6.289  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.131  -5.425   4.772  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.990  -4.800   6.832  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.974  -3.064   6.362  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.636  -1.988   5.235  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.177   0.737   3.541  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.460   0.590   3.766  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.504   2.563   2.141  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.527   4.137   0.560  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.363   2.931  -0.414  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.378   3.259   0.100  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.043   2.922  -2.423  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.843   5.463  -1.283  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.480   5.177  -1.883  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.262   6.077  -3.418  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.797   5.505  -4.077  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.034   3.376  -4.545  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.658   4.827  -4.444  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.813   2.168  -5.537  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.425   2.710  -5.101  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.786   2.312  -9.020  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.953   1.424  -7.751  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.714   1.530  -7.726  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.464   3.458  -7.337  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.417   4.629  -8.353  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.546   5.577  -6.084  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.450   2.881  -6.895  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.048   4.521  -7.024  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.153   4.047  -5.581  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.819   5.087  -8.923  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.516   3.329  -1.015  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.254   3.443  -2.603  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.345   4.805  -1.950  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.134   1.365  -3.397  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.619   1.233  -3.452  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.188   1.121  -1.008  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.237  -0.179  -1.692  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.847   0.871  -1.083  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.309   0.410   1.038  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.685   1.979   1.566  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.507   0.563   2.586  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   57    4   62                                             
CONECT    6    7    5   63   64                                             
CONECT    7    6   31    8   65                                             
CONECT    8    7    9                                                       
CONECT    9   29   10    8   66                                             
CONECT   10   11    9                                                       
CONECT   11   25   10   12   67                                             
CONECT   12   13   11   68   69                                             
CONECT   13   12   14                                                       
CONECT   14   23   15   13   70                                             
CONECT   15   16   14                                                       
CONECT   16   19   15   17   71                                             
CONECT   17   18   16   72   73                                             
CONECT   18   17   74                                                       
CONECT   19   21   16   20   75                                             
CONECT   20   19   76                                                       
CONECT   21   22   23   19   77                                             
CONECT   22   21   78                                                       
CONECT   23   24   14   21   79                                             
CONECT   24   23   80                                                       
CONECT   25   27   11   26   81                                             
CONECT   26   25   82                                                       
CONECT   27   29   25   28   83                                             
CONECT   28   27   84                                                       
CONECT   29    9   27   30   85                                             
CONECT   30   29   86                                                       
CONECT   31    7   32   87   88                                             
CONECT   32   31   57   33                                                  
CONECT   33   32   34   89                                                  
CONECT   34   33   35   90   91                                             
CONECT   35   34   56   36   92                                             
CONECT   36   35   52   37   93                                             
CONECT   37   36   38   94   95                                             
CONECT   38   37   39   96   97                                             
CONECT   39   40   38   52   98                                             
CONECT   40   39   45   41   99                                             
CONECT   41   42   40  100  101                                             
CONECT   42   41   49   44   43                                             
CONECT   43   42  102  103  104                                             
CONECT   44   42   45  105  106                                             
CONECT   45   44   40   46  107                                             
CONECT   46   47   45                                                       
CONECT   47   49   46   48                                                  
CONECT   48   47                                                            
CONECT   49   42   47   50   51                                             
CONECT   50   49  108  109  110                                             
CONECT   51   49  111                                                       
CONECT   52   54   36   39   53                                             
CONECT   53   52  112  113  114                                             
CONECT   54   52   55  115  116                                             
CONECT   55   56   54  117  118                                             
CONECT   56   57   35   55  119                                             
CONECT   57    5   32   56   58                                             
CONECT   58   57  120  121  122                                             
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    9                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   12                                                            
CONECT   70   14                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   37                                                            
CONECT   96   38                                                            
CONECT   97   38                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   41                                                            
CONECT  101   41                                                            
CONECT  102   43                                                            
CONECT  103   43                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   50                                                            
CONECT  109   50                                                            
CONECT  110   50                                                            
CONECT  111   51                                                            
CONECT  112   53                                                            
CONECT  113   53                                                            
CONECT  114   53                                                            
CONECT  115   54                                                            
CONECT  116   54                                                            
CONECT  117   55                                                            
CONECT  118   55                                                            
CONECT  119   56                                                            
CONECT  120   58                                                            
CONECT  121   58                                                            
CONECT  122   58                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  258    0
END
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3D PDB for NP0032735 (isotubocaposide B)

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SMILES for NP0032735 (isotubocaposide B)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])C([H])([H])C4=C([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])C([H])([H])[C@]([H])([C@]7([H])C([H])([H])[C@]8(C([H])([H])[H])C([H])([H])[C@@]7([H])OC(=O)[C@]8(O[H])C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@@]4(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0032735 (isotubocaposide B)
InChI=1S/C42H64O16/c1-18(44)54-29-13-20(55-37-35(50)33(48)31(46)28(57-37)17-53-36-34(49)32(47)30(45)27(16-43)56-36)12-19-6-7-21-23-8-9-24(40(23,3)11-10-25(21)41(19,29)4)22-14-39(2)15-26(22)58-38(51)42(39,5)52/h6,20-37,43,45-50,52H,7-17H2,1-5H3/t20-,21+,22+,23+,24-,25+,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36-,37-,39-,40+,41+,42-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC42H64O16
Average Mass824.9580 Da
Monoisotopic Mass824.41944 Da
IUPAC Name(1S,2R,3S,5R,10S,11S,14R,15S)-14-[(1R,4S,5R,7S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-3-yl acetate
Traditional Name(1S,2R,3S,5R,10S,11S,14R,15S)-14-[(1R,4S,5R,7S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-3-yl acetate
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])C([H])([H])C4=C([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])C([H])([H])[C@]([H])([C@]7([H])C([H])([H])[C@]8(C([H])([H])[H])C([H])([H])[C@@]7([H])OC(=O)[C@]8(O[H])C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@@]4(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C42H64O16/c1-18(44)54-29-13-20(55-37-35(50)33(48)31(46)28(57-37)17-53-36-34(49)32(47)30(45)27(16-43)56-36)12-19-6-7-21-23-8-9-24(40(23,3)11-10-25(21)41(19,29)4)22-14-39(2)15-26(22)58-38(51)42(39,5)52/h6,20-37,43,45-50,52H,7-17H2,1-5H3/t20-,21+,22+,23+,24-,25+,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36-,37-,39-,40+,41+,42-/m1/s1
InChI KeyBFLFPDNXHIUGOT-WENSRUCSSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Tubocapsicum anomalumJEOL database
    • Kiyota, N., et al, Chem. Pharm. Bull. 55, 34 (2007)
Tubocapsicum anomalum MAKINOPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroidal glycosides  
Direct ParentSteroidal glycosides  
Alternative Parents
Substituents
  • Diterpene glycoside
    • 

  • Steroidal glycoside
    • 

  • 24-hydroxysteroid
    • 

  • Steroid lactone
    • 

  • Steroid ester
    • 

  • Diterpenoid
    • 

  • Diterpene lactone
    • 

  • Androstane-skeleton
    • 

  • Terpene glycoside
    • 

  • Delta-5-steroid
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Disaccharide
    • 

  • Caprolactone
    • 

  • Oxepane
    • 

  • Delta_valerolactone
    • 

  • Delta valerolactone
    • 

  • Oxane
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP-0.27ALOGPS
logP-0.15ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)11.73ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area251.36 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity199.96 m³·mol⁻¹ChemAxon
Polarizability87.6 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102145769  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Kiyota, N., et al. (2007). Kiyota, N., et al, Chem. Pharm. Bull. 55, 34 (2007). Chem. Pharm. Bull..