NP-MRD: Showing NP-Card for Phytolaccagenin (NP0141135)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-06-29 22:12:44 UTC

Updated at

2022-06-29 22:12:44 UTC

NP-MRD ID

NP0141135

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phytolaccagenin

Description

Phytolaccagenin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Phytolaccagenin is found in Anisomeria coriacea, Phytolacca acinosa, Phytolacca americana and Phytolacca dodecandra. It was first documented in 2020 (PMID: 33002830). Based on a literature review a significant number of articles have been published on Phytolaccagenin (PMID: 33146631) (PMID: 35635242) (PMID: 35119265) (PMID: 32759462).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200122D          

 38 42  0  0  1  0            999 V2000
   -3.8416   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3974   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7474   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9224   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6849   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2724   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5526   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9651   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2026   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7901   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4898   -3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -3.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1599   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -3.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921   -1.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034   -0.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6786    0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
 20 25  1  6  0  0  0
 19 26  1  6  0  0  0
 17 27  1  6  0  0  0
 13 28  1  6  0  0  0
 29  9  1  1  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
  8 31  1  1  0  0  0
  5 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  2 35  1  6  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
    7.7653   -2.1407   -2.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9447   -1.6575   -1.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623   -1.2000   -1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040   -1.2156   -2.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040   -0.6898   -0.6312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6753   -1.8660    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5507    0.3845    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.2888    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    1.2585    0.8082 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8845    2.7045    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    3.3670    0.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    3.3025    2.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908    0.5365    1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653   -0.2434    1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -0.0423    0.5330 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4288   -1.4037   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    0.8222   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079    1.5618   -1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    1.6317   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    0.5892   -0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9676    0.6874   -0.3884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4163    1.8356    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    0.8697   -1.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805    0.5000   -2.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7754    1.5682   -1.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3125   -0.7636   -1.3703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7062   -0.7880   -1.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8227   -0.9501    0.0625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7213   -0.2119    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291   -2.4313    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6685   -2.8131    1.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -0.6771    0.1303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7109   -1.0516    1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -0.3773    1.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    0.5022    0.8058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5139    1.8794    1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    0.8670   -0.5518 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4588   -0.3164   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883   -2.6132   -3.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3946   -1.2903   -2.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4813   -2.8651   -2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -2.7722   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1228   -1.6163    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895   -2.1239    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266    0.9467   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746   -0.1031    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325    1.0849    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    2.3295    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    4.2172    2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    1.2382    2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965   -0.1571    2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392   -0.1017    2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236   -1.3483    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -1.3416   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744   -2.1472    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384   -1.8530    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    2.1602   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549    1.4824   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    2.6699   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -0.3862   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    1.6690    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074    2.1903    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    2.6928    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3257    1.9324   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058    0.2842   -2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873    0.3345   -3.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6609    1.2944   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0107   -1.6607   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0871   -1.6306   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142    0.1053    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1859    0.6755    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6193   -0.8480    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1167   -2.7053    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -3.0363   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2089   -3.5685    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172   -1.3622   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -2.1733    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -0.9463    2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334   -1.1822    2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.2192    2.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    1.7611    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    2.6624    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    2.2188    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    1.7506   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769   -0.1466   -2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -1.2572   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 17 37  1  0
 37 38  1  0
  9 10  1  1
 10 12  1  0
 10 11  2  0
 38  5  1  0
 37  9  1  0
 35 15  1  0
 35 20  1  0
 32 21  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  6 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  6
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  6
 25 67  1  0
 26 68  1  6
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  6
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  6
 38 85  1  0
 38 86  1  0
 12 49  1  0
M  END


  Mrv1652306302200122D          

 38 42  0  0  1  0            999 V2000
   -3.8416   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3974   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7474   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9224   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6849   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2724   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5526   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9651   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2026   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7901   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4898   -3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -3.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1599   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -3.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921   -1.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034   -0.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6786    0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
 20 25  1  6  0  0  0
 19 26  1  6  0  0  0
 17 27  1  6  0  0  0
 13 28  1  6  0  0  0
 29  9  1  1  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
  8 31  1  1  0  0  0
  5 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  2 35  1  6  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141135

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1

> <INCHI_KEY>
CYJWWQALTIKOAG-FLORRLIPSA-N

> <FORMULA>
C31H48O7

> <MOLECULAR_WEIGHT>
532.718

> <EXACT_MASS>
532.340003886

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0      -7.171  -1.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.438  -2.516   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.208  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.438  -5.184   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.898  -5.184   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.128  -6.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.588  -6.517   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.818  -5.184   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.588  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.818  -2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.278  -2.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.508  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.278  -5.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.508  -6.517   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.032  -6.517   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.802  -5.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.032  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.802  -2.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.342  -2.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.112  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.342  -5.184   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.648  -6.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.395  -6.723   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.755  -7.446   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.652  -3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.112  -1.183   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.262  -2.516   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.048  -6.517   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.128  -3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.898  -2.516   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.979  -6.715   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.668  -6.517   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.898  -7.851   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.208  -6.517   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.886  -1.990   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -10.065  -2.980   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -9.153  -0.473   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -10.600   0.054   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30   35                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29   32                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13   31                                             
CONECT    9    8   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    8   14   28                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18   27                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   16   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20                                                            
CONECT   26   19                                                            
CONECT   27   17                                                            
CONECT   28   13                                                            
CONECT   29    9    5   30                                                  
CONECT   30   29    2                                                       
CONECT   31    8                                                            
CONECT   32    5   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35    2   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₈O₇

Average Mass

532.7180 Da

Monoisotopic Mass

532.34000 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

InChI Identifier

InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1

InChI Key

CYJWWQALTIKOAG-FLORRLIPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anisomeria coriacea	LOTUS Database	35616633
Phytolacca acinosa	LOTUS Database	35616633
Phytolacca americana	LOTUS Database	35616633
Phytolacca dodecandra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
12-alpha-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
Steroid
Dicarboxylic acid or derivatives
Cyclic alcohol
Methyl ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Primary alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00057163

Chemspider ID

10217463

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21594228

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kokanova-Nedialkova Z, Nedialkov P, Kondeva-Burdina M: Ultra-high-performance liquid chromatography - high-resolution mass spectrometry profiling and hepatoprotective activity of purified saponin and flavonoid fractions from the aerial parts of wild spinach (Chenopodium bonus-henricus L.). Z Naturforsch C J Biosci. 2020 Nov 4;76(7-8):261-271. doi: 10.1515/znc-2020-0144. Print 2021 Jul 27. [PubMed:33146631 ]
Ul Haq I, Ahmad T, Khan T, Shah AJ: Antihypertensive effect and the underlying mechanisms of action of phytolaccagenin in rat models. Clin Exp Hypertens. 2022 Aug 18;44(6):557-566. doi: 10.1080/10641963.2022.2079671. Epub 2022 May 29. [PubMed:35635242 ]
Chen J, Zhang Y, Guan X, Cao H, Li L, Yu J, Liu H: Characterization of Saponins from Differently Colored Quinoa Cultivars and Their In Vitro Gastrointestinal Digestion and Fermentation Properties. J Agric Food Chem. 2022 Feb 16;70(6):1810-1818. doi: 10.1021/acs.jafc.1c06200. Epub 2022 Feb 4. [PubMed:35119265 ]
Bailly C, Vergoten G: Esculentosides: Insights into the potential health benefits, mechanisms of action and molecular targets. Phytomedicine. 2020 Dec;79:153343. doi: 10.1016/j.phymed.2020.153343. Epub 2020 Sep 21. [PubMed:33002830 ]
Liu Z, Li F, Xue J, Wang M, Lai S, Bao H, He S: Esculentoside A rescues granulosa cell apoptosis and folliculogenesis in mice with premature ovarian failure. Aging (Albany NY). 2020 Aug 5;12(17):16951-16962. doi: 10.18632/aging.103609. Epub 2020 Aug 5. [PubMed:32759462 ]

Showing NP-Card for Phytolaccagenin (NP0141135)

MOL for NP0141135 (Phytolaccagenin)

3D MOL for NP0141135 (Phytolaccagenin)

3D SDF for NP0141135 (Phytolaccagenin)

3D-SDF for NP0141135 (Phytolaccagenin)

PDB for NP0141135 (Phytolaccagenin)

3D PDB for NP0141135 (Phytolaccagenin)

SMILES for NP0141135 (Phytolaccagenin)

INCHI for NP0141135 (Phytolaccagenin)

Structure for NP0141135 (Phytolaccagenin)

3D Structure for NP0141135 (Phytolaccagenin)