NP-MRD: Showing NP-Card for physagulin M (NP0030019)

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Record Information

Version

2.0

Created at

2021-06-19 21:29:11 UTC

Updated at

2021-06-29 23:57:45 UTC

NP-MRD ID

NP0030019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

physagulin M

Provided By

JEOL Database JEOL Logo

Description

(1S,2R,7R,8R,10R,11R,12S,15R)-7,8,11-trihydroxy-14-[(1S)-1-[(2S,3S)-3-hydroxy-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-4,13-dien-12-yl acetate belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. physagulin M is found in Physalis angulata L. and Physalis angulata (Solanaceae). physagulin M was first documented in 2006 (Abe, F., et al.). Based on a literature review very few articles have been published on (1S,2R,7R,8R,10R,11R,12S,15R)-7,8,11-trihydroxy-14-[(1S)-1-[(2S,3S)-3-hydroxy-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-4,13-dien-12-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123293D          

 79 83  0  0  0  0            999 V2000
   -2.0461    3.1278    3.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    2.2563    3.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    2.1735    4.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    1.5981    2.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    0.7258    1.8112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6254   -0.6044    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -1.1261    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -2.4412   -0.3510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6864   -2.2264   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   -3.6004    0.6602 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5455   -3.7756    1.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273   -4.7646    2.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664   -4.7376    3.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055   -5.9211    2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -6.9082    3.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -6.0379    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -7.2174    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -4.9385    0.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1509   -5.3042   -1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -0.2452   -0.1789 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3123   -0.8456    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -0.0530   -1.6862 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2911    1.0303   -1.9662 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0569    2.3891   -1.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7133    2.1612    0.2952 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3869    3.4876    0.9964 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5012    4.5254    0.8342 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6536    4.1173    1.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    4.7711   -0.6580 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5941    5.3109   -1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    5.8703   -0.7965 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4085    6.0126   -2.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    5.1141   -3.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    3.8580   -2.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    3.2027   -3.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167    3.4470   -1.4142 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5729    2.8470   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727    1.1281    0.4198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5265    1.6802   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    3.6316    4.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    3.8855    2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    2.5169    3.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    0.5773    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -1.0534    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.7188   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -1.3536   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -2.0710   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -3.0870   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -3.3217    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -7.6196    3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -7.4740    3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -6.3905    4.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -8.0812    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117   -7.5529   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773   -6.9379    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601   -4.8583   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -5.2754   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.2320    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255   -1.8314    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -0.9836    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914    0.2251   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.9913   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    1.1792   -3.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    0.6271   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    2.8238   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    1.7575    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412    3.8952    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    3.2987    2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    5.4633    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800    4.0008    2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    5.5957   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    5.6803   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    6.8358   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9799    6.9083   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    5.2508   -4.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    2.1029   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185    2.3534    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3650    3.5991   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    1.1756   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 24 23  1  0  0  0  0
 25 38  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 36 24  1  0  0  0  0
 14 15  1  0  0  0  0
 33 32  2  0  0  0  0
 11 12  1  0  0  0  0
 38 39  1  6  0  0  0
 12 14  1  0  0  0  0
 36 37  1  1  0  0  0
 14 16  2  0  0  0  0
 34 35  2  0  0  0  0
 20 38  1  0  0  0  0
 33 34  1  0  0  0  0
 32 31  1  0  0  0  0
 31 29  1  0  0  0  0
 36 34  1  0  0  0  0
 38  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 20  1  0  0  0  0
  7  8  1  0  0  0  0
 36 29  1  0  0  0  0
 20 21  1  1  0  0  0
 10  8  1  0  0  0  0
 18 10  1  0  0  0  0
  8  9  1  0  0  0  0
 12 13  2  0  0  0  0
 29 30  1  6  0  0  0
 29 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 26  1  0  0  0  0
  4  2  1  0  0  0  0
 26 25  1  0  0  0  0
  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
  2  3  2  0  0  0  0
 18 16  1  0  0  0  0
 10 49  1  1  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
  5  4  1  0  0  0  0
 18 56  1  6  0  0  0
  8 45  1  6  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 33 75  1  0  0  0  0
 32 74  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 27 69  1  1  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 25 66  1  1  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  6  0  0  0
 39 79  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
  5 43  1  1  0  0  0
  6 44  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 30 71  1  0  0  0  0
 28 70  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 19 57  1  0  0  0  0
M  END

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -2.0461    3.1278    3.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    2.2563    3.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    2.1735    4.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    1.5981    2.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    0.7258    1.8112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6254   -0.6044    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -1.1261    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -2.4412   -0.3510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6864   -2.2264   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   -3.6004    0.6602 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5455   -3.7756    1.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273   -4.7646    2.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664   -4.7376    3.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055   -5.9211    2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -6.9082    3.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -6.0379    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -7.2174    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -4.9385    0.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1509   -5.3042   -1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -0.2452   -0.1789 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3123   -0.8456    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -0.0530   -1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    1.0303   -1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    2.3891   -1.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7133    2.1612    0.2952 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3869    3.4876    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    4.5254    0.8342 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6536    4.1173    1.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    4.7711   -0.6580 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5941    5.3109   -1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    5.8703   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085    6.0126   -2.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    5.1141   -3.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    3.8580   -2.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    3.2027   -3.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167    3.4470   -1.4142 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5729    2.8470   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727    1.1281    0.4198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5265    1.6802   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    3.6316    4.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    3.8855    2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    2.5169    3.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    0.5773    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -1.0534    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.7188   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -1.3536   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -2.0710   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -3.0870   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -3.3217    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -7.6196    3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -7.4740    3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -6.3905    4.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -8.0812    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117   -7.5529   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773   -6.9379    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601   -4.8583   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -5.2754   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.2320    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255   -1.8314    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -0.9836    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914    0.2251   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.9913   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    1.1792   -3.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    0.6271   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    2.8238   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    1.7575    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412    3.8952    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    3.2987    2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    5.4633    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800    4.0008    2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    5.5957   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    5.6803   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    6.8358   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9799    6.9083   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    5.2508   -4.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    2.1029   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185    2.3534    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3650    3.5991   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    1.1756   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 24 23  1  0
 25 38  1  0
 20 22  1  0
 22 23  1  0
 36 24  1  0
 14 15  1  0
 33 32  2  0
 11 12  1  0
 38 39  1  6
 12 14  1  0
 36 37  1  1
 14 16  2  0
 34 35  2  0
 20 38  1  0
 33 34  1  0
 32 31  1  0
 31 29  1  0
 36 34  1  0
 38  5  1  0
  5  6  1  0
  6  7  2  0
  7 20  1  0
  7  8  1  0
 36 29  1  0
 20 21  1  1
 10  8  1  0
 18 10  1  0
  8  9  1  0
 12 13  2  0
 29 30  1  6
 29 27  1  0
 27 28  1  0
 27 26  1  0
  4  2  1  0
 26 25  1  0
  2  1  1  0
 24 25  1  0
  2  3  2  0
 18 16  1  0
 10 49  1  1
 16 17  1  0
 18 19  1  0
  5  4  1  0
 18 56  1  6
  8 45  1  6
 17 53  1  0
 17 54  1  0
 17 55  1  0
 15 50  1  0
 15 51  1  0
 15 52  1  0
 33 75  1  0
 32 74  1  0
 31 72  1  0
 31 73  1  0
 27 69  1  1
 26 67  1  0
 26 68  1  0
 25 66  1  1
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  6
 39 79  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
  5 43  1  1
  6 44  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 30 71  1  0
 28 70  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 19 57  1  0
M  END


  Mrv1652306192123293D          

 79 83  0  0  0  0            999 V2000
   -2.0461    3.1278    3.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    2.2563    3.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    2.1735    4.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    1.5981    2.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    0.7258    1.8112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6254   -0.6044    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -1.1261    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -2.4412   -0.3510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6864   -2.2264   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   -3.6004    0.6602 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5455   -3.7756    1.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273   -4.7646    2.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664   -4.7376    3.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055   -5.9211    2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -6.9082    3.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -6.0379    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -7.2174    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -4.9385    0.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1509   -5.3042   -1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -0.2452   -0.1789 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3123   -0.8456    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -0.0530   -1.6862 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2911    1.0303   -1.9662 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0569    2.3891   -1.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7133    2.1612    0.2952 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3869    3.4876    0.9964 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5012    4.5254    0.8342 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6536    4.1173    1.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    4.7711   -0.6580 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5941    5.3109   -1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    5.8703   -0.7965 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4085    6.0126   -2.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    5.1141   -3.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    3.8580   -2.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    3.2027   -3.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167    3.4470   -1.4142 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5729    2.8470   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727    1.1281    0.4198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5265    1.6802   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    3.6316    4.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    3.8855    2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    2.5169    3.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    0.5773    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -1.0534    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.7188   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -1.3536   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -2.0710   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -3.0870   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -3.3217    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -7.6196    3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -7.4740    3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -6.3905    4.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -8.0812    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117   -7.5529   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773   -6.9379    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601   -4.8583   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -5.2754   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.2320    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255   -1.8314    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -0.9836    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914    0.2251   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.9913   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    1.1792   -3.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    0.6271   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    2.8238   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    1.7575    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412    3.8952    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    3.2987    2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    5.4633    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800    4.0008    2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    5.5957   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    5.6803   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    6.8358   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9799    6.9083   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    5.2508   -4.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    2.1029   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185    2.3534    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3650    3.5991   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    1.1756   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 24 23  1  0  0  0  0
 25 38  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 36 24  1  0  0  0  0
 14 15  1  0  0  0  0
 33 32  2  0  0  0  0
 11 12  1  0  0  0  0
 38 39  1  6  0  0  0
 12 14  1  0  0  0  0
 36 37  1  1  0  0  0
 14 16  2  0  0  0  0
 34 35  2  0  0  0  0
 20 38  1  0  0  0  0
 33 34  1  0  0  0  0
 32 31  1  0  0  0  0
 31 29  1  0  0  0  0
 36 34  1  0  0  0  0
 38  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 20  1  0  0  0  0
  7  8  1  0  0  0  0
 36 29  1  0  0  0  0
 20 21  1  1  0  0  0
 10  8  1  0  0  0  0
 18 10  1  0  0  0  0
  8  9  1  0  0  0  0
 12 13  2  0  0  0  0
 29 30  1  6  0  0  0
 29 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 26  1  0  0  0  0
  4  2  1  0  0  0  0
 26 25  1  0  0  0  0
  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
  2  3  2  0  0  0  0
 18 16  1  0  0  0  0
 10 49  1  1  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
  5  4  1  0  0  0  0
 18 56  1  6  0  0  0
  8 45  1  6  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 33 75  1  0  0  0  0
 32 74  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 27 69  1  1  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 25 66  1  1  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  6  0  0  0
 39 79  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
  5 43  1  1  0  0  0
  6 44  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 30 71  1  0  0  0  0
 28 70  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 19 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=C(C(=O)O[C@@]1([H])[C@]([H])(C1=C([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(O[H])[C@]3([H])C([H])([H])[C@@]([H])(O[H])[C@@]4(O[H])C([H])([H])C([H])=C([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O9/c1-14-15(2)26(35)39-25(24(14)34)16(3)19-13-23(38-17(4)31)30(37)20-12-22(33)29(36)10-7-8-21(32)28(29,6)18(20)9-11-27(19,30)5/h7-8,13,16,18,20,22-25,33-34,36-37H,9-12H2,1-6H3/t16-,18-,20+,22+,23-,24-,25-,27+,28-,29-,30-/m0/s1

> <INCHI_KEY>
FDWCLDRQHDRCTO-ARYGQEGUSA-N

> <FORMULA>
C30H40O9

> <MOLECULAR_WEIGHT>
544.641

> <EXACT_MASS>
544.267232868

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
58.29382287902551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,7R,8R,10R,11R,12S,15R)-7,8,11-trihydroxy-14-[(1S)-1-[(2S,3S)-3-hydroxy-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,13-dien-12-yl acetate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.7362454456666654

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.246231307856178

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.74888678699202

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2602555632611

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
141.59019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,7R,8R,10R,11R,12S,15R)-7,8,11-trihydroxy-14-[(1S)-1-[(2S,3S)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,13-dien-12-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -2.0461    3.1278    3.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    2.2563    3.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    2.1735    4.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    1.5981    2.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    0.7258    1.8112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6254   -0.6044    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -1.1261    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -2.4412   -0.3510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6864   -2.2264   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   -3.6004    0.6602 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5455   -3.7756    1.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273   -4.7646    2.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664   -4.7376    3.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055   -5.9211    2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -6.9082    3.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -6.0379    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -7.2174    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -4.9385    0.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1509   -5.3042   -1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -0.2452   -0.1789 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3123   -0.8456    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -0.0530   -1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    1.0303   -1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    2.3891   -1.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7133    2.1612    0.2952 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3869    3.4876    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    4.5254    0.8342 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6536    4.1173    1.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    4.7711   -0.6580 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5941    5.3109   -1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    5.8703   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085    6.0126   -2.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    5.1141   -3.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    3.8580   -2.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    3.2027   -3.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167    3.4470   -1.4142 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5729    2.8470   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727    1.1281    0.4198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5265    1.6802   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    3.6316    4.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    3.8855    2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    2.5169    3.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    0.5773    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -1.0534    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.7188   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -1.3536   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -2.0710   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -3.0870   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -3.3217    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -7.6196    3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -7.4740    3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -6.3905    4.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -8.0812    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117   -7.5529   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773   -6.9379    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601   -4.8583   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -5.2754   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.2320    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255   -1.8314    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -0.9836    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914    0.2251   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.9913   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    1.1792   -3.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    0.6271   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    2.8238   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    1.7575    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412    3.8952    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    3.2987    2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    5.4633    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800    4.0008    2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    5.5957   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    5.6803   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    6.8358   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9799    6.9083   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    5.2508   -4.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    2.1029   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185    2.3534    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3650    3.5991   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    1.1756   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 24 23  1  0
 25 38  1  0
 20 22  1  0
 22 23  1  0
 36 24  1  0
 14 15  1  0
 33 32  2  0
 11 12  1  0
 38 39  1  6
 12 14  1  0
 36 37  1  1
 14 16  2  0
 34 35  2  0
 20 38  1  0
 33 34  1  0
 32 31  1  0
 31 29  1  0
 36 34  1  0
 38  5  1  0
  5  6  1  0
  6  7  2  0
  7 20  1  0
  7  8  1  0
 36 29  1  0
 20 21  1  1
 10  8  1  0
 18 10  1  0
  8  9  1  0
 12 13  2  0
 29 30  1  6
 29 27  1  0
 27 28  1  0
 27 26  1  0
  4  2  1  0
 26 25  1  0
  2  1  1  0
 24 25  1  0
  2  3  2  0
 18 16  1  0
 10 49  1  1
 16 17  1  0
 18 19  1  0
  5  4  1  0
 18 56  1  6
  8 45  1  6
 17 53  1  0
 17 54  1  0
 17 55  1  0
 15 50  1  0
 15 51  1  0
 15 52  1  0
 33 75  1  0
 32 74  1  0
 31 72  1  0
 31 73  1  0
 27 69  1  1
 26 67  1  0
 26 68  1  0
 25 66  1  1
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  6
 39 79  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
  5 43  1  1
  6 44  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 30 71  1  0
 28 70  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 19 57  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.046   3.128   3.686  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.861   2.256   3.401  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.121   2.174   4.124  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.046   1.598   2.229  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.010   0.726   1.811  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.625  -0.604   1.455  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.123  -1.126   0.317  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.472  -2.441  -0.351  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.686  -2.226  -1.259  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.691  -3.600   0.660  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.546  -3.776   1.395  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.627  -4.765   2.318  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.466  -4.738   3.209  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.306  -5.921   2.153  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.251  -6.908   3.284  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.053  -6.038   1.034  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.921  -7.217   0.687  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.062  -4.939   0.004  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.151  -5.304  -1.025  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.022  -0.245  -0.179  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.312  -0.846   0.448  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.228  -0.053  -1.686  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.291   1.030  -1.966  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.057   2.389  -1.233  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.713   2.161   0.295  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.387   3.488   0.996  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.501   4.525   0.834  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.654   4.117   1.568  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.826   4.771  -0.658  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.594   5.311  -1.207  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.907   5.870  -0.797  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.409   6.013  -2.207  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.179   5.114  -3.172  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.428   3.858  -2.889  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.056   3.203  -3.859  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.217   3.447  -1.414  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.573   2.847  -0.964  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.573   1.128   0.420  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.527   1.680  -0.368  0.00  0.00           O+0
HETATM   40  H   UNK     0      -1.903   3.632   4.646  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.144   3.886   2.905  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.950   2.517   3.746  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.792   0.577   2.565  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.392  -1.053   2.071  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.383  -2.719  -0.981  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.554  -1.354  -1.908  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.599  -2.071  -0.672  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.848  -3.087  -1.915  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.470  -3.322   1.383  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.080  -7.620   3.272  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.686  -7.474   3.251  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.310  -6.391   4.248  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.760  -8.081   1.336  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.712  -7.553  -0.335  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.977  -6.938   0.748  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.060  -4.858  -0.441  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.745  -5.275  -0.643  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.201  -0.232   0.280  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.526  -1.831   0.016  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.229  -0.984   1.532  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.291   0.225  -2.184  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.549  -0.991  -2.156  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.305   1.179  -3.049  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.275   0.627  -1.711  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.168   2.824  -1.712  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.594   1.758   0.804  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.441   3.895   0.621  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.256   3.299   2.065  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.152   5.463   1.285  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.380   4.001   2.497  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.742   5.596  -2.125  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.767   5.680  -0.145  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.480   6.836  -0.497  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.980   6.908  -2.439  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.523   5.251  -4.191  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.933   2.103  -1.684  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.519   2.353   0.009  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.365   3.599  -0.900  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.330   1.176  -0.151  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5   38    6    4   43                                             
CONECT    6    5    7   44                                                  
CONECT    7    6   20    8                                                  
CONECT    8    7   10    9   45                                             
CONECT    9    8   46   47   48                                             
CONECT   10   11    8   18   49                                             
CONECT   11   10   12                                                       
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   15   12   16                                                  
CONECT   15   14   50   51   52                                             
CONECT   16   14   18   17                                                  
CONECT   17   16   53   54   55                                             
CONECT   18   10   16   19   56                                             
CONECT   19   18   57                                                       
CONECT   20   22   38    7   21                                             
CONECT   21   20   58   59   60                                             
CONECT   22   20   23   61   62                                             
CONECT   23   24   22   63   64                                             
CONECT   24   23   36   25   65                                             
CONECT   25   38   26   24   66                                             
CONECT   26   27   25   67   68                                             
CONECT   27   29   28   26   69                                             
CONECT   28   27   70                                                       
CONECT   29   31   36   30   27                                             
CONECT   30   29   71                                                       
CONECT   31   32   29   72   73                                             
CONECT   32   33   31   74                                                  
CONECT   33   32   34   75                                                  
CONECT   34   35   33   36                                                  
CONECT   35   34                                                            
CONECT   36   24   37   34   29                                             
CONECT   37   36   76   77   78                                             
CONECT   38   25   39   20    5                                             
CONECT   39   38   79                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   39                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  166    0
END

RDKit          3D

79 83  0  0  0  0  0  0  0  0999 V2000
   -2.0461    3.1278    3.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    2.2563    3.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    2.1735    4.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    1.5981    2.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    0.7258    1.8112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6254   -0.6044    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -1.1261    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -2.4412   -0.3510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6864   -2.2264   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   -3.6004    0.6602 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5455   -3.7756    1.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273   -4.7646    2.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664   -4.7376    3.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055   -5.9211    2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -6.9082    3.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -6.0379    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -7.2174    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -4.9385    0.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1509   -5.3042   -1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -0.2452   -0.1789 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3123   -0.8456    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -0.0530   -1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    1.0303   -1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    2.3891   -1.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7133    2.1612    0.2952 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3869    3.4876    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    4.5254    0.8342 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6536    4.1173    1.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    4.7711   -0.6580 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5941    5.3109   -1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    5.8703   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085    6.0126   -2.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    5.1141   -3.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    3.8580   -2.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    3.2027   -3.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167    3.4470   -1.4142 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5729    2.8470   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727    1.1281    0.4198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5265    1.6802   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    3.6316    4.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    3.8855    2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    2.5169    3.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    0.5773    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -1.0534    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.7188   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -1.3536   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -2.0710   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -3.0870   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -3.3217    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -7.6196    3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -7.4740    3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -6.3905    4.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -8.0812    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117   -7.5529   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773   -6.9379    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601   -4.8583   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -5.2754   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.2320    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255   -1.8314    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -0.9836    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914    0.2251   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.9913   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    1.1792   -3.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    0.6271   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    2.8238   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    1.7575    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412    3.8952    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    3.2987    2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    5.4633    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800    4.0008    2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    5.5957   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    5.6803   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    6.8358   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9799    6.9083   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    5.2508   -4.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    2.1029   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185    2.3534    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3650    3.5991   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    1.1756   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 24 23  1  0
 25 38  1  0
 20 22  1  0
 22 23  1  0
 36 24  1  0
 14 15  1  0
 33 32  2  0
 11 12  1  0
 38 39  1  6
 12 14  1  0
 36 37  1  1
 14 16  2  0
 34 35  2  0
 20 38  1  0
 33 34  1  0
 32 31  1  0
 31 29  1  0
 36 34  1  0
 38  5  1  0
  5  6  1  0
  6  7  2  0
  7 20  1  0
  7  8  1  0
 36 29  1  0
 20 21  1  1
 10  8  1  0
 18 10  1  0
  8  9  1  0
 12 13  2  0
 29 30  1  6
 29 27  1  0
 27 28  1  0
 27 26  1  0
  4  2  1  0
 26 25  1  0
  2  1  1  0
 24 25  1  0
  2  3  2  0
 18 16  1  0
 10 49  1  1
 16 17  1  0
 18 19  1  0
  5  4  1  0
 18 56  1  6
  8 45  1  6
 17 53  1  0
 17 54  1  0
 17 55  1  0
 15 50  1  0
 15 51  1  0
 15 52  1  0
 33 75  1  0
 32 74  1  0
 31 72  1  0
 31 73  1  0
 27 69  1  1
 26 67  1  0
 26 68  1  0
 25 66  1  1
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  6
 39 79  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
  5 43  1  1
  6 44  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 30 71  1  0
 28 70  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 19 57  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,2R,7R,8R,10R,11R,12S,15R)-7,8,11-Trihydroxy-14-[(1S)-1-[(2S,3S)-3-hydroxy-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,15-dimethyl-3-oxotetracyclo[8.7.0.0,.0,]heptadeca-4,13-dien-12-yl acetic acid	Generator

Chemical Formula

C₃₀H₄₀O₉

Average Mass

544.6410 Da

Monoisotopic Mass

544.26723 Da

IUPAC Name

Traditional Name

(1S,2R,7R,8R,10R,11R,12S,15R)-7,8,11-trihydroxy-14-[(1S)-1-[(2S,3S)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,13-dien-12-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C(=C(C(=O)O[C@@]1([H])[C@]([H])(C1=C([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(O[H])[C@]3([H])C([H])([H])[C@@]([H])(O[H])[C@@]4(O[H])C([H])([H])C([H])=C([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H40O9/c1-14-15(2)26(35)39-25(24(14)34)16(3)19-13-23(38-17(4)31)30(37)20-12-22(33)29(36)10-7-8-21(32)28(29,6)18(20)9-11-27(19,30)5/h7-8,13,16,18,20,22-25,33-34,36-37H,9-12H2,1-6H3/t16-,18-,20+,22+,23-,24-,25-,27+,28-,29-,30-/m0/s1

InChI Key

FDWCLDRQHDRCTO-ARYGQEGUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Physalis angulata	Plant	KNApSAcK
Physalis angulata (Solanaceae)	JEOL database	Abe, F., et al, Chem. Pharm. Bull. 54, 1226 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
23-hydroxysteroid
Steroid ester
14-hydroxysteroid
6-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
1-oxosteroid
Oxosteroid
Cyclohexenone
Dihydropyranone
Pyran
Dicarboxylic acid or derivatives
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Lactone
Oxacycle
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.74	ALOGPS
logP	1.74	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.75	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	141.59 m³·mol⁻¹	ChemAxon
Polarizability	58.29 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17240777

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16082068

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Abe, F., et al. (2006). Abe, F., et al, Chem. Pharm. Bull. 54, 1226 (2006). Chem. Pharm. Bull..

Showing NP-Card for physagulin M (NP0030019)

MOL for NP0030019 (physagulin M)

3D MOL for NP0030019 (physagulin M)

3D SDF for NP0030019 (physagulin M)

3D-SDF for NP0030019 (physagulin M)

PDB for NP0030019 (physagulin M)

3D PDB for NP0030019 (physagulin M)

SMILES for NP0030019 (physagulin M)

INCHI for NP0030019 (physagulin M)

Structure for NP0030019 (physagulin M)

3D Structure for NP0030019 (physagulin M)