Np mrd loader

Showing NP-Card for Saponaceol A (NP0005414)

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Record Information
Version2.0
Created at2020-12-09 02:39:41 UTC
Updated at2021-07-15 16:51:56 UTC
NP-MRD IDNP0005414
Secondary Accession NumbersNone
Natural Product Identification
Common NameSaponaceol A
Provided ByNPAtlasNPAtlas Logo
Description Saponaceol A is found in Tricholoma saponaceum. Saponaceol A was first documented in 2004 (PMID: 15256717). Based on a literature review very few articles have been published on 5-{[(2S,4R,5R,7R,11S,14R,15R,16S)-4,16-dihydroxy-14-[(3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-N-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methyl-5-oxopentanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0005414 (Saponaceol A)


  Mrv1652307012118023D          

127132  0  0  0  0            999 V2000
   12.6904    0.7395   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5985    1.5023   -1.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2976    1.0842   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821   -0.0341   -1.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1075    1.8525   -0.9323 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0549    2.1116    0.5439 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2344    2.8744    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4023    2.2962    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4792    3.0465    1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4249    4.4179    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2799    4.9918    1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2018    4.2492    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8810    1.1771   -1.3230 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5772   -0.1435   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3831   -0.7895   -0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -0.8333   -1.3546 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2444   -2.2230   -0.8041 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3977   -3.0587   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4176   -2.0846    0.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188   -2.8899   -1.0399 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8249   -2.1431   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -1.1452    0.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -2.4940   -0.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -1.7465    0.1112 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6055   -1.0306   -0.9172 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2724    0.2600   -0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0005414 (Saponaceol A)

     RDKit          3D

127132  0  0  0  0  0  0  0  0999 V2000
   12.6904    0.7395   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5985    1.5023   -1.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2976    1.0842   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821   -0.0341   -1.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1075    1.8525   -0.9323 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0549    2.1116    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2344    2.8744    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4023    2.2962    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4792    3.0465    1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2799    4.9918    1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2018    4.2492    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5772   -0.1435   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3831   -0.7895   -0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -0.8333   -1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3977   -3.0587   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4176   -2.0846    0.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188   -2.8899   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0242   -1.1452    0.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -2.4940   -0.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -1.7465    0.1112 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6055   -1.0306   -0.9172 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2724    0.2600   -0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0005414 (Saponaceol A)


  Mrv1652307012118023D          

127132  0  0  0  0            999 V2000
   12.6904    0.7395   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5985    1.5023   -1.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2976    1.0842   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821   -0.0341   -1.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1075    1.8525   -0.9323 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0549    2.1116    0.5439 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2344    2.8744    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4023    2.2962    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4792    3.0465    1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4249    4.4179    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2799    4.9918    1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2018    4.2492    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8810    1.1771   -1.3230 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5772   -0.1435   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3831   -0.7895   -0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -0.8333   -1.3546 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2444   -2.2230   -0.8041 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.4176   -2.0846    0.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188   -2.8899   -1.0399 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8249   -2.1431   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -1.1452    0.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6055   -1.0306   -0.9172 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2724    0.2600   -0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554   -1.8414   -1.3841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4765   -2.3336   -0.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.6972   -1.4713   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076   -1.6142    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162   -2.7229    1.9810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5715   -3.1499    1.9758 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6623   -2.6935    0.9612 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1866   -2.5057    2.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6495    0.6578    1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3349   -0.9986    2.4070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6797   -0.4487    1.8999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1853    0.4707    0.7821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2001    1.1559    0.0248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2087    0.4139   -0.7365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2525    1.3146   -1.3450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5511    2.5523   -0.6083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8578    3.7244   -1.5245 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3297    4.9212   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9807    3.4050   -2.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7187    4.1353   -2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6036    2.9969    0.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9884    2.0302    1.0222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0168    2.6452    1.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1881   -0.4217    0.1566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6753   -1.8146   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381    0.0919   -1.0075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3429    1.4936   -1.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -0.5815   -1.2118 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6151   -0.2842   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6455    1.2258   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6673    0.5886   -2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880    2.8416   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1050    2.6541    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0524    1.1167    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4584    1.2103    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    2.6215    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2661    5.0112    2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2611    6.0837    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3127    4.7258    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047    1.7116   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3622   -0.9331   -2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4695   -0.2204   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8510   -2.6655   -2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0377   -4.1004   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1727   -3.0903   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457   -2.9659    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132   -3.9381   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806   -2.9431   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197   -0.9133    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776   -0.8941   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    0.7309   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -1.2684   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -2.7373   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -3.7988   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203   -3.8720   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215   -4.5236   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759   -3.6111    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627   -2.3847    3.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133   -4.2392    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -2.9851    2.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -1.2709    1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594   -4.3625   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -4.8031    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221   -4.3118    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739   -2.2215    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -3.4303    2.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   -1.6597    2.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031    1.0414    2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    1.4566    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    0.4027    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1562   -0.4482    3.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783   -2.0509    2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2635   -1.2541    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2300    0.0832    2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5949    1.2633    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7076    1.8984   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6806   -0.3549   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6934   -0.0699   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9711    1.6022   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1717    0.6916   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4969    2.4018   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7695    4.4904    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4679    5.5328   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1047    5.5006   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5296    2.9990   -3.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4584    4.3723   -2.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7193    2.7242   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8855    4.0183   -3.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6555    1.4236    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0798    3.6377    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0506   -2.2286   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7087   -1.8989   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5368   -2.5345    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596   -0.1631   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692    1.6913   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811   -1.1855   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    0.2263   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 58127  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005414

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])O[C@]([H])(C([H])([H])C([H])([H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])[C@]([H])(O[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H69NO11/c1-41(2)33-17-16-29-30(22-34(49)46(8)28(19-20-45(29,46)7)27-15-18-35(42(3,4)54)57-39(27)52)44(33,6)23-32(48)38(41)58-37(51)25-43(5,55)24-36(50)47-31(40(53)56-9)21-26-13-11-10-12-14-26/h10-14,27-28,31-35,38-39,48-49,52,54-55H,15-25H2,1-9H3,(H,47,50)/t27-,28-,31+,32-,33+,34+,35-,38+,39+,43-,44-,45+,46+/m1/s1

> <INCHI_KEY>
ZEGGEDOMPWZJBY-OJCREALKSA-N

> <FORMULA>
C46H69NO11

> <MOLECULAR_WEIGHT>
812.054

> <EXACT_MASS>
811.487062046

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
92.09006806824365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5R,7R,11S,14R,15R,16S)-4,16-dihydroxy-14-[(2S,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl (3R)-3-hydroxy-4-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}-3-methylbutanoate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.7668543573333353

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.51858776315192

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.918579901960223

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2901167721156376

> <JCHEM_POLAR_SURFACE_AREA>
192.07999999999996

> <JCHEM_REFRACTIVITY>
216.52700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5R,7R,11S,14R,15R,16S)-4,16-dihydroxy-14-[(2S,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl (3R)-3-hydroxy-4-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0005414 (Saponaceol A)

     RDKit          3D

127132  0  0  0  0  0  0  0  0999 V2000
   12.6904    0.7395   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5985    1.5023   -1.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2976    1.0842   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821   -0.0341   -1.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1075    1.8525   -0.9323 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0549    2.1116    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2344    2.8744    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4023    2.2962    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4792    3.0465    1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4249    4.4179    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2799    4.9918    1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2018    4.2492    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8810    1.1771   -1.3230 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5772   -0.1435   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3831   -0.7895   -0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -0.8333   -1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2444   -2.2230   -0.8041 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3977   -3.0587   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4176   -2.0846    0.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0005414 (Saponaceol A)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      12.690   0.740  -1.576  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.598   1.502  -1.148  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.298   1.084  -1.361  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.182  -0.034  -1.970  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.107   1.853  -0.932  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.055   2.112   0.544  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.234   2.874   0.971  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.402   2.296   1.459  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.479   3.046   1.836  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.425   4.418   1.738  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.280   4.992   1.259  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.202   4.249   0.881  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.881   1.177  -1.323  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.577  -0.144  -0.950  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.383  -0.790  -0.245  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.325  -0.833  -1.355  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.244  -2.223  -0.804  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.398  -3.059  -1.299  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.418  -2.085   0.599  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.919  -2.890  -1.040  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.825  -2.143  -0.386  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.024  -1.145   0.349  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.483  -2.494  -0.539  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.442  -1.746   0.111  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.606  -1.031  -0.917  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.272   0.260  -0.517  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.555  -1.841  -1.384  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.476  -2.334  -0.333  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.994  -3.694  -0.731  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.697  -1.471  -0.135  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.308  -1.614   1.053  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.016  -2.723   1.981  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.571  -3.150   1.976  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.779  -2.337   0.997  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.662  -2.693   0.961  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.940  -4.125   0.607  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.187  -2.506   2.396  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.295  -0.605   1.404  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.650   0.658   1.849  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.335  -0.999   2.407  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.680  -0.449   1.900  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.185   0.471   0.782  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.200   1.156   0.025  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.209   0.414  -0.737  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.252   1.315  -1.345  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.551   2.552  -0.608  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.858   3.724  -1.525  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.330   4.921  -0.689  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.981   3.405  -2.482  0.00  0.00           C+0
HETATM   50  O   UNK     0      -8.719   4.135  -2.197  0.00  0.00           O+0
HETATM   51  O   UNK     0      -8.604   2.997   0.280  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.988   2.030   1.022  0.00  0.00           C+0
HETATM   53  O   UNK     0      -7.017   2.645   1.819  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.188  -0.422   0.157  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.675  -1.815  -0.141  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.438   0.092  -1.008  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.343   1.494  -1.070  0.00  0.00           O+0
HETATM   58  C   UNK     0      -3.106  -0.582  -1.212  0.00  0.00           C+0
HETATM   59  H   UNK     0      12.615  -0.284  -1.144  0.00  0.00           H+0
HETATM   60  H   UNK     0      13.646   1.226  -1.267  0.00  0.00           H+0
HETATM   61  H   UNK     0      12.667   0.589  -2.686  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.188   2.842  -1.466  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.105   2.654   0.747  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.052   1.117   1.076  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.458   1.210   1.549  0.00  0.00           H+0
HETATM   66  H   UNK     0      13.397   2.622   2.217  0.00  0.00           H+0
HETATM   67  H   UNK     0      13.266   5.011   2.031  0.00  0.00           H+0
HETATM   68  H   UNK     0      11.261   6.084   1.191  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.313   4.726   0.508  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.205   1.712  -1.908  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.362  -0.933  -2.484  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.470  -0.220  -1.111  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.851  -2.666  -2.236  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.038  -4.100  -1.442  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.173  -3.090  -0.531  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.146  -2.966   0.983  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.913  -3.938  -0.688  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.781  -2.943  -2.147  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.920  -0.913   0.711  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.278  -0.894  -1.815  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.141   0.731  -0.371  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.048  -1.268  -2.196  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.118  -2.737  -1.918  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.090  -3.799  -0.598  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.820  -3.872  -1.831  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.522  -4.524  -0.207  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.676  -3.611   1.788  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.263  -2.385   3.009  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.513  -4.239   1.811  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.090  -2.985   2.985  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.832  -1.271   1.373  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.859  -4.362  -0.455  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.370  -4.803   1.273  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.022  -4.312   0.878  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.274  -2.221   2.356  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.030  -3.430   2.984  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.663  -1.660   2.870  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.103   1.041   2.811  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.564   1.457   1.120  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.590   0.403   2.153  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.156  -0.448   3.376  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.378  -2.051   2.665  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.263  -1.254   1.405  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.230   0.083   2.675  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.595   1.263   1.343  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.708   1.898  -0.652  0.00  0.00           H+0
HETATM  107  H   UNK     0      -8.681  -0.355  -0.087  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.693  -0.070  -1.619  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.971   1.602  -2.401  0.00  0.00           H+0
HETATM  110  H   UNK     0     -10.172   0.692  -1.480  0.00  0.00           H+0
HETATM  111  H   UNK     0     -10.497   2.402  -0.009  0.00  0.00           H+0
HETATM  112  H   UNK     0     -10.770   4.490   0.257  0.00  0.00           H+0
HETATM  113  H   UNK     0      -9.468   5.533  -0.340  0.00  0.00           H+0
HETATM  114  H   UNK     0     -11.105   5.501  -1.190  0.00  0.00           H+0
HETATM  115  H   UNK     0     -10.530   2.999  -3.404  0.00  0.00           H+0
HETATM  116  H   UNK     0     -11.458   4.372  -2.759  0.00  0.00           H+0
HETATM  117  H   UNK     0     -11.719   2.724  -2.012  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.886   4.018  -3.167  0.00  0.00           H+0
HETATM  119  H   UNK     0      -8.656   1.424   1.647  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.080   3.638   1.775  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.051  -2.229  -0.967  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.709  -1.899  -0.449  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.537  -2.535   0.697  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.060  -0.163  -1.921  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.969   1.691  -1.970  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.081  -1.186  -2.167  0.00  0.00           H+0
HETATM  127  H   UNK     0      -2.352   0.226  -1.324  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13   62                                             
CONECT    6    5    7   63   64                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9   65                                                  
CONECT    9    8   10   66                                                  
CONECT   10    9   11   67                                                  
CONECT   11   10   12   68                                                  
CONECT   12   11    7   69                                                  
CONECT   13    5   14   70                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   71   72                                             
CONECT   17   16   18   19   20                                             
CONECT   18   17   73   74   75                                             
CONECT   19   17   76                                                       
CONECT   20   17   21   77   78                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   35   79                                             
CONECT   25   24   26   27   80                                             
CONECT   26   25   81                                                       
CONECT   27   25   28   82   83                                             
CONECT   28   27   29   30   34                                             
CONECT   29   28   84   85   86                                             
CONECT   30   28   31   58                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33   87   88                                             
CONECT   33   32   34   89   90                                             
CONECT   34   33   35   28   91                                             
CONECT   35   34   36   37   24                                             
CONECT   36   35   92   93   94                                             
CONECT   37   35   95   96   97                                             
CONECT   38   31   39   40   54                                             
CONECT   39   38   98   99  100                                             
CONECT   40   38   41  101  102                                             
CONECT   41   40   42  103  104                                             
CONECT   42   41   43   54  105                                             
CONECT   43   42   44   52  106                                             
CONECT   44   43   45  107  108                                             
CONECT   45   44   46  109  110                                             
CONECT   46   45   47   51  111                                             
CONECT   47   46   48   49   50                                             
CONECT   48   47  112  113  114                                             
CONECT   49   47  115  116  117                                             
CONECT   50   47  118                                                       
CONECT   51   46   52                                                       
CONECT   52   51   53   43  119                                             
CONECT   53   52  120                                                       
CONECT   54   42   55   56   38                                             
CONECT   55   54  121  122  123                                             
CONECT   56   54   57   58  124                                             
CONECT   57   56  125                                                       
CONECT   58   56   30  126  127                                             
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   16                                                            
CONECT   72   16                                                            
CONECT   73   18                                                            
CONECT   74   18                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   29                                                            
CONECT   87   32                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   36                                                            
CONECT   95   37                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   39                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   45                                                            
CONECT  111   46                                                            
CONECT  112   48                                                            
CONECT  113   48                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   49                                                            
CONECT  117   49                                                            
CONECT  118   50                                                            
CONECT  119   52                                                            
CONECT  120   53                                                            
CONECT  121   55                                                            
CONECT  122   55                                                            
CONECT  123   55                                                            
CONECT  124   56                                                            
CONECT  125   57                                                            
CONECT  126   58                                                            
CONECT  127   58                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  264    0
END
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3D PDB for NP0005414 (Saponaceol A)

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SMILES for NP0005414 (Saponaceol A)
[H]O[C@@]1([H])O[C@]([H])(C([H])([H])C([H])([H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])[C@]([H])(O[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0005414 (Saponaceol A)
InChI=1S/C46H69NO11/c1-41(2)33-17-16-29-30(22-34(49)46(8)28(19-20-45(29,46)7)27-15-18-35(42(3,4)54)57-39(27)52)44(33,6)23-32(48)38(41)58-37(51)25-43(5,55)24-36(50)47-31(40(53)56-9)21-26-13-11-10-12-14-26/h10-14,27-28,31-35,38-39,48-49,52,54-55H,15-25H2,1-9H3,(H,47,50)/t27-,28-,31+,32-,33+,34+,35-,38+,39+,43-,44-,45+,46+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
5-{[(2S,4R,5R,7R,11S,14R,15R,16S)-4,16-dihydroxy-14-[(3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-N-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methyl-5-oxopentanimidateGenerator
Chemical FormulaC46H69NO11
Average Mass812.0540 Da
Monoisotopic Mass811.48706 Da
IUPAC Name(2S,4R,5R,7R,11S,14R,15R,16S)-4,16-dihydroxy-14-[(2S,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl (3R)-3-hydroxy-4-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}-3-methylbutanoate
Traditional Name(2S,4R,5R,7R,11S,14R,15R,16S)-4,16-dihydroxy-14-[(2S,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl (3R)-3-hydroxy-4-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}-3-methylbutanoate
CAS Registry NumberNot Available
SMILES
COC(=O)C(CC1=CC=CC=C1)NC(=O)CC(C)(O)CC(=O)O[C@H]1[C@H](O)C[C@@]2(C)[C@@H](CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)[C@H]2CC[C@@H](OC2O)C(C)(C)O)C1(C)C
InChI Identifier
InChI=1S/C46H69NO11/c1-41(2)33-17-16-29-30(22-34(49)46(8)28(19-20-45(29,46)7)27-15-18-35(42(3,4)54)57-39(27)52)44(33,6)23-32(48)38(41)58-37(51)25-43(5,55)24-36(50)47-31(40(53)56-9)21-26-13-11-10-12-14-26/h10-14,27-28,31-35,38-39,48-49,52,54-55H,15-25H2,1-9H3,(H,47,50)/t27-,28-,31?,32-,33+,34+,35-,38+,39?,43?,44-,45+,46+/m1/s1
InChI KeyZEGGEDOMPWZJBY-OJCREALKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Tricholoma saponaceumNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.05ALOGPS
logP3.77ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)-0.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area192.08 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity216.53 m³·mol⁻¹ChemAxon
Polarizability92.09 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA017354  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00031294  
Chemspider ID78443760  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139587918  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Yoshikawa K, Kuroboshi M, Ahagon S, Arihara S: Three novel crustulinol esters, saponaceols A-C, from Tricholoma saponaceum. Chem Pharm Bull (Tokyo). 2004 Jul;52(7):886-8. doi: 10.1248/cpb.52.886. [PubMed:15256717  ]