NP-MRD: Showing NP-Card for hederagenin (NP0030457)

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Record Information

Version

2.0

Created at

2021-06-19 21:48:28 UTC

Updated at

2021-08-20 00:00:17 UTC

NP-MRD ID

NP0030457

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hederagenin

Provided By

JEOL Database JEOL Logo

Description

Hederagenin, also known as astrantiagenin e or caulosapogenin, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. hederagenin is found in Abrus precatorius, Akebia quinata, Akebia trifoliata, Albizia schimperiana, Anemoclema glaucifolium, Anemone cernua, Atractylis carduus, Bellis perennis, Blighia sapida, Caltha palustris, Campsis grandiflora, Caryocar microcarpum, Caulophyllum thalictroides, Cephalaria paphlagonica, Chenopodium quinoa, Clematis chinensis, Clematis vitalba, Conandron ramondioides Sieb.et Zucc. , Coussarea brevicaulis, Cussonia holstii, Cydonia oblonga, Dipsacus asperoides, Dipsacus inermis, Dipsacus laciniatus, Drypetes inaequalis, Elattostachys apetala, Eucalyptus perriniana, Fagonia indica, Fatsia japonica, Ficaria verna Hudson , Galeopsis angustifolia, Gardenia ternifolia, Hedera colchica, Hedera helix, Hedera hibernica, Hedyotis lawsoniae, Schefflera rhododendrifolia, Holboellia latifolia, Hydrocotyle ranunculoides, Kalopanax septemlobus, Lantana camara, Medicago arabica, Medicago arborea, Medicago hybrida, Medicago lupulina, Medicago polymorpha , Mimusops elengi, Morinda citrifolia, Morus alba, Mosla chinensis, Neolamarckia cadamba, Nephelium lappaceum, Nigella glandulifera, Nigella sativa, Paeonia lactiflora, Paeonia rockii, Paeonia suffruticosa, Phyllanthus polyphyllus, Phytolacca dodecandra, Polyscias fulva, Rhabdodendron amazonicum, Rhabdodendron macrophyllum, Rosa laevigata, Rubia cordifolia, Salvia palaestina, Salvia sclareoides, Sapindus emarginatus, Sapindus saponaria, Serjania salzmanniana, Serjania triquetra, Spinacia oleracea, Stachyurus himalaicus, Stauntonia chinensis, Stauntonia hexaphylla, Stauntonia obovatifoliola, Swietenia mahogani, Syzygium sandwicense, Viburnum chingii, Viburnum erubescens and Zygophyllum obliquum. hederagenin was first documented in 2021 (PMID: 34273843). Based on a literature review a small amount of articles have been published on hederagenin (PMID: 34221083) (PMID: 34218602) (PMID: 34201300) (PMID: 34122600).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123483D          

 82 86  0  0  0  0            999 V2000
    4.4772   -5.1114    2.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388   -4.8065    3.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0634   -4.6415    4.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -5.9719    2.6153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6472   -5.6994    2.8811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1144   -4.3798    2.2685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2384   -4.1488    2.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -3.4196    3.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -4.9206    2.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551   -4.5176    0.7405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6577   -3.2548    0.1166 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1250   -1.9389    0.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3716   -1.9498   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -1.8951    1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -0.7234    2.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    0.6347    1.9609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0025    0.6590    0.4891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5925    2.0601    0.0095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8142    2.5091    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    3.1399    0.1835 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2176    4.4671   -0.5049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1008    4.2883   -1.9851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3617    5.5722   -2.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561    3.2827   -2.2815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6323    3.8721   -1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509    3.0743   -3.8320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4258    2.4227   -4.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229    1.9312   -1.5287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9071    0.7680   -1.7695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2989   -0.5696   -1.3383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8264   -0.6334    0.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1097   -0.7251    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -3.1885    2.5769 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5551   -3.5131    2.3457 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1597   -4.2966    2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -6.0301    3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269   -5.2432    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -4.4229    4.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299   -3.8226    4.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272   -5.5542    5.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -6.8882    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -6.1845    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -5.6992    3.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617   -6.5487    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032   -4.6812    3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -5.3656    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -4.7446    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -3.1925    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351   -3.4087   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -1.8665   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -1.1530   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -2.8872   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -0.7236    3.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    1.2670    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    1.0495    2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    0.5724   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    2.1825    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    2.1493    1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    3.5954    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    3.3363    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    2.7601   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    5.1281   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    5.0052    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    3.9236   -2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646    5.9978   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    4.6663   -2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229    3.1162   -1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    4.3256   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995    4.0363   -4.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    2.4824   -4.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    2.3849   -5.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    1.6025   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    0.9297   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322    0.6643   -2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -1.3662   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -0.7518   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716   -1.5351    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    0.1663    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -0.8854    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -2.9816    3.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567   -3.6068    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -2.6679    2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 14 33  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  6  1  0  0  0  0
 33  6  1  0  0  0  0
 21 22  1  0  0  0  0
 21 20  1  0  0  0  0
 18 19  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 33 34  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2 34  1  0  0  0  0
 18 17  1  0  0  0  0
  2  1  1  6  0  0  0
 22 23  1  0  0  0  0
  6  7  1  1  0  0  0
 28 29  1  0  0  0  0
  2  3  1  0  0  0  0
 24 26  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  2  0  0  0  0
 28 72  1  6  0  0  0
  7  9  1  0  0  0  0
 30 31  1  0  0  0  0
 26 27  1  0  0  0  0
 12 13  1  6  0  0  0
 17 31  1  0  0  0  0
 24 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 17 56  1  6  0  0  0
 31 32  1  1  0  0  0
 14 12  1  0  0  0  0
 17 16  1  0  0  0  0
 31 12  1  0  0  0  0
 14 15  2  0  0  0  0
 33 80  1  1  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  6  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 23 65  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  9 45  1  0  0  0  0
 27 71  1  0  0  0  0
M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    4.4772   -5.1114    2.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388   -4.8065    3.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0634   -4.6415    4.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -5.9719    2.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -5.6994    2.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -4.3798    2.2685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2384   -4.1488    2.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -3.4196    3.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -4.9206    2.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551   -4.5176    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577   -3.2548    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -1.9389    0.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3716   -1.9498   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -1.8951    1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -0.7234    2.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    0.6347    1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.6590    0.4891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5925    2.0601    0.0095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8142    2.5091    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    3.1399    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    4.4671   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    4.2883   -1.9851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3617    5.5722   -2.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561    3.2827   -2.2815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6323    3.8721   -1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509    3.0743   -3.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258    2.4227   -4.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229    1.9312   -1.5287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9071    0.7680   -1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -0.5696   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -0.6334    0.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1097   -0.7251    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -3.1885    2.5769 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5551   -3.5131    2.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597   -4.2966    2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -6.0301    3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269   -5.2432    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -4.4229    4.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299   -3.8226    4.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272   -5.5542    5.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -6.8882    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -6.1845    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -5.6992    3.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617   -6.5487    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032   -4.6812    3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -5.3656    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -4.7446    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -3.1925    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351   -3.4087   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -1.8665   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -1.1530   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -2.8872   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -0.7236    3.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    1.2670    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    1.0495    2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    0.5724   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    2.1825    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    2.1493    1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    3.5954    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    3.3363    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    2.7601   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    5.1281   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    5.0052    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    3.9236   -2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646    5.9978   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    4.6663   -2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229    3.1162   -1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    4.3256   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995    4.0363   -4.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    2.4824   -4.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    2.3849   -5.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    1.6025   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    0.9297   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322    0.6643   -2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -1.3662   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -0.7518   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716   -1.5351    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    0.1663    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -0.8854    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -2.9816    3.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567   -3.6068    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -2.6679    2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 14 33  1  0
 12 11  1  0
 11 10  1  0
 10  6  1  0
 33  6  1  0
 21 22  1  0
 21 20  1  0
 18 19  1  1
 22 24  1  0
 24 25  1  1
 33 34  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 34  1  0
 18 17  1  0
  2  1  1  6
 22 23  1  0
  6  7  1  1
 28 29  1  0
  2  3  1  0
 24 26  1  0
 29 30  1  0
  7  8  2  0
 28 72  1  6
  7  9  1  0
 30 31  1  0
 26 27  1  0
 12 13  1  6
 17 31  1  0
 24 28  1  0
 18 20  1  0
 18 28  1  0
 17 56  1  6
 31 32  1  1
 14 12  1  0
 17 16  1  0
 31 12  1  0
 14 15  2  0
 33 80  1  1
 21 62  1  0
 21 63  1  0
 22 64  1  6
 20 60  1  0
 20 61  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 23 65  1  0
 26 69  1  0
 26 70  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 11 48  1  0
 11 49  1  0
 10 46  1  0
 10 47  1  0
  5 43  1  0
  5 44  1  0
  4 41  1  0
  4 42  1  0
 34 81  1  0
 34 82  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  9 45  1  0
 27 71  1  0
M  END


  Mrv1652306192123483D          

 82 86  0  0  0  0            999 V2000
    4.4772   -5.1114    2.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388   -4.8065    3.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0634   -4.6415    4.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -5.9719    2.6153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6472   -5.6994    2.8811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1144   -4.3798    2.2685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2384   -4.1488    2.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -3.4196    3.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -4.9206    2.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551   -4.5176    0.7405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6577   -3.2548    0.1166 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1250   -1.9389    0.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3716   -1.9498   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -1.8951    1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -0.7234    2.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    0.6347    1.9609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0025    0.6590    0.4891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5925    2.0601    0.0095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8142    2.5091    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    3.1399    0.1835 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2176    4.4671   -0.5049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1008    4.2883   -1.9851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3617    5.5722   -2.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561    3.2827   -2.2815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6323    3.8721   -1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509    3.0743   -3.8320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4258    2.4227   -4.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229    1.9312   -1.5287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9071    0.7680   -1.7695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2989   -0.5696   -1.3383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8264   -0.6334    0.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1097   -0.7251    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -3.1885    2.5769 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5551   -3.5131    2.3457 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1597   -4.2966    2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -6.0301    3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269   -5.2432    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -4.4229    4.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299   -3.8226    4.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272   -5.5542    5.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -6.8882    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -6.1845    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -5.6992    3.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617   -6.5487    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032   -4.6812    3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -5.3656    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -4.7446    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -3.1925    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351   -3.4087   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -1.8665   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -1.1530   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -2.8872   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -0.7236    3.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    1.2670    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    1.0495    2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    0.5724   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    2.1825    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    2.1493    1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    3.5954    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    3.3363    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    2.7601   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    5.1281   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    5.0052    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    3.9236   -2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646    5.9978   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    4.6663   -2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229    3.1162   -1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    4.3256   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995    4.0363   -4.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    2.4824   -4.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    2.3849   -5.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    1.6025   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    0.9297   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322    0.6643   -2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -1.3662   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -0.7518   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716   -1.5351    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    0.1663    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -0.8854    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -2.9816    3.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567   -3.6068    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -2.6679    2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 14 33  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  6  1  0  0  0  0
 33  6  1  0  0  0  0
 21 22  1  0  0  0  0
 21 20  1  0  0  0  0
 18 19  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 33 34  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2 34  1  0  0  0  0
 18 17  1  0  0  0  0
  2  1  1  6  0  0  0
 22 23  1  0  0  0  0
  6  7  1  1  0  0  0
 28 29  1  0  0  0  0
  2  3  1  0  0  0  0
 24 26  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  2  0  0  0  0
 28 72  1  6  0  0  0
  7  9  1  0  0  0  0
 30 31  1  0  0  0  0
 26 27  1  0  0  0  0
 12 13  1  6  0  0  0
 17 31  1  0  0  0  0
 24 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 17 56  1  6  0  0  0
 31 32  1  1  0  0  0
 14 12  1  0  0  0  0
 17 16  1  0  0  0  0
 31 12  1  0  0  0  0
 14 15  2  0  0  0  0
 33 80  1  1  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  6  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 23 65  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  9 45  1  0  0  0  0
 27 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030457

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
PGOYMURMZNDHNS-MYPRUECHSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.71

> <EXACT_MASS>
472.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
55.628163025242344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
5.314062276666666

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.485961383006249

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259192501462

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854425934406057

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
135.39919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hederagenin

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    4.4772   -5.1114    2.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388   -4.8065    3.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0634   -4.6415    4.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -5.9719    2.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -5.6994    2.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -4.3798    2.2685 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2989   -0.5696   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -0.6334    0.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1097   -0.7251    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -3.1885    2.5769 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5551   -3.5131    2.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597   -4.2966    2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -6.0301    3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0767   -4.4229    4.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299   -3.8226    4.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272   -5.5542    5.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -6.8882    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -6.1845    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -5.6992    3.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617   -6.5487    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032   -4.6812    3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -5.3656    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -4.7446    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -3.1925    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351   -3.4087   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -1.8665   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -1.1530   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -2.8872   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -0.7236    3.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    1.2670    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    1.0495    2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    0.5724   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    2.1825    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    2.1493    1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    3.5954    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    3.3363    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    2.7601   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    5.1281   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    5.0052    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    3.9236   -2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646    5.9978   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    4.6663   -2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229    3.1162   -1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    4.3256   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995    4.0363   -4.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    2.4824   -4.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    2.3849   -5.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    1.6025   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    0.9297   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322    0.6643   -2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -1.3662   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -0.7518   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716   -1.5351    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    0.1663    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -0.8854    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -2.9816    3.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567   -3.6068    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -2.6679    2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 14 33  1  0
 12 11  1  0
 11 10  1  0
 10  6  1  0
 33  6  1  0
 21 22  1  0
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  2  1  1  6
 22 23  1  0
  6  7  1  1
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 24 26  1  0
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  7  8  2  0
 28 72  1  6
  7  9  1  0
 30 31  1  0
 26 27  1  0
 12 13  1  6
 17 31  1  0
 24 28  1  0
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 18 28  1  0
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 31 32  1  1
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 31 12  1  0
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 34 81  1  0
 34 82  1  0
  1 35  1  0
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  3 40  1  0
  9 45  1  0
 27 71  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       4.477  -5.111   2.571  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.039  -4.806   3.034  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.063  -4.641   4.565  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.125  -5.972   2.615  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.647  -5.699   2.881  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.114  -4.380   2.268  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.238  -4.149   2.956  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.469  -3.420   3.907  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.231  -4.921   2.466  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.055  -4.518   0.741  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.658  -3.255   0.117  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.125  -1.939   0.405  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.372  -1.950  -0.534  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.674  -1.895   1.845  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.823  -0.723   2.496  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.478   0.635   1.961  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.003   0.659   0.489  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.593   2.060   0.010  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.814   2.509   0.852  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.518   3.140   0.184  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.218   4.467  -0.505  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.101   4.288  -1.985  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.362   5.572  -2.553  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.256   3.283  -2.281  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.632   3.872  -1.906  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.251   3.074  -3.832  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.426   2.423  -4.300  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.923   1.931  -1.529  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.907   0.768  -1.770  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.299  -0.570  -1.338  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.826  -0.633   0.139  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.110  -0.725   1.023  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.060  -3.188   2.577  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.555  -3.513   2.346  0.00  0.00           C+0
HETATM   35  H   UNK     0       5.160  -4.297   2.837  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.855  -6.030   3.033  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.527  -5.243   1.484  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.077  -4.423   4.982  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.730  -3.823   4.859  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.427  -5.554   5.051  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.418  -6.888   3.144  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.259  -6.184   1.547  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.479  -5.699   3.966  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.062  -6.549   2.504  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.003  -4.681   3.020  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.709  -5.366   0.500  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.903  -4.745   0.262  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.688  -3.192   0.468  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.735  -3.409  -0.968  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.107  -1.867  -1.589  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.085  -1.153  -0.300  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.929  -2.887  -0.465  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.208  -0.724   3.515  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.368   1.267   2.063  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.276   1.050   2.634  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.925   0.572  -0.102  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.767   2.183   0.432  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.777   2.149   1.881  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.885   3.595   0.944  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.695   3.336   1.248  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.466   2.760  -0.221  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.089   5.128  -0.405  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.591   5.005   0.001  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.811   3.924  -2.476  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.065   5.998  -2.032  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.922   4.666  -2.605  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.423   3.116  -1.940  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.643   4.326  -0.915  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.200   4.036  -4.354  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.382   2.482  -4.142  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.360   2.385  -5.270  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.021   1.603  -1.996  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.867   0.930  -1.273  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.132   0.664  -2.833  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.026  -1.366  -1.540  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.466  -0.752  -2.021  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.772  -1.535   0.703  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.729   0.166   0.959  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.889  -0.885   2.082  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.969  -2.982   3.653  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.757  -3.607   1.275  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.168  -2.668   2.689  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4   34    1    3                                             
CONECT    3    2   38   39   40                                             
CONECT    4    5    2   41   42                                             
CONECT    5    6    4   43   44                                             
CONECT    6   10   33    5    7                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   45                                                       
CONECT   10   11    6   46   47                                             
CONECT   11   12   10   48   49                                             
CONECT   12   11   13   14   31                                             
CONECT   13   12   50   51   52                                             
CONECT   14   33   12   15                                                  
CONECT   15   16   14   53                                                  
CONECT   16   15   17   54   55                                             
CONECT   17   18   31   56   16                                             
CONECT   18   19   17   20   28                                             
CONECT   19   18   57   58   59                                             
CONECT   20   21   18   60   61                                             
CONECT   21   22   20   62   63                                             
CONECT   22   21   24   23   64                                             
CONECT   23   22   65                                                       
CONECT   24   22   25   26   28                                             
CONECT   25   24   66   67   68                                             
CONECT   26   24   27   69   70                                             
CONECT   27   26   71                                                       
CONECT   28   29   72   24   18                                             
CONECT   29   28   30   73   74                                             
CONECT   30   29   31   75   76                                             
CONECT   31   30   17   32   12                                             
CONECT   32   31   77   78   79                                             
CONECT   33   14    6   34   80                                             
CONECT   34   33    2   81   82                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
    4.4772   -5.1114    2.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388   -4.8065    3.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0634   -4.6415    4.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -5.9719    2.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -5.6994    2.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -4.3798    2.2685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2384   -4.1488    2.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -3.4196    3.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -4.9206    2.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551   -4.5176    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577   -3.2548    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -1.9389    0.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3716   -1.9498   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -1.8951    1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -0.7234    2.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    0.6347    1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.6590    0.4891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5925    2.0601    0.0095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8142    2.5091    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    3.1399    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    4.4671   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    4.2883   -1.9851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3617    5.5722   -2.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561    3.2827   -2.2815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6323    3.8721   -1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509    3.0743   -3.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258    2.4227   -4.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229    1.9312   -1.5287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9071    0.7680   -1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -0.5696   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -0.6334    0.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1097   -0.7251    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -3.1885    2.5769 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5551   -3.5131    2.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597   -4.2966    2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -6.0301    3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269   -5.2432    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -4.4229    4.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299   -3.8226    4.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272   -5.5542    5.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -6.8882    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -6.1845    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -5.6992    3.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617   -6.5487    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032   -4.6812    3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -5.3656    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -4.7446    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -3.1925    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351   -3.4087   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -1.8665   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -1.1530   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -2.8872   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -0.7236    3.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    1.2670    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    1.0495    2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    0.5724   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    2.1825    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    2.1493    1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    3.5954    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    3.3363    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    2.7601   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    5.1281   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    5.0052    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    3.9236   -2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646    5.9978   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    4.6663   -2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229    3.1162   -1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    4.3256   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995    4.0363   -4.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    2.4824   -4.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    2.3849   -5.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    1.6025   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    0.9297   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322    0.6643   -2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -1.3662   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -0.7518   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716   -1.5351    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    0.1663    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -0.8854    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -2.9816    3.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567   -3.6068    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -2.6679    2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 14 33  1  0
 12 11  1  0
 11 10  1  0
 10  6  1  0
 33  6  1  0
 21 22  1  0
 21 20  1  0
 18 19  1  1
 22 24  1  0
 24 25  1  1
 33 34  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 34  1  0
 18 17  1  0
  2  1  1  6
 22 23  1  0
  6  7  1  1
 28 29  1  0
  2  3  1  0
 24 26  1  0
 29 30  1  0
  7  8  2  0
 28 72  1  6
  7  9  1  0
 30 31  1  0
 26 27  1  0
 12 13  1  6
 17 31  1  0
 24 28  1  0
 18 20  1  0
 18 28  1  0
 17 56  1  6
 31 32  1  1
 14 12  1  0
 17 16  1  0
 31 12  1  0
 14 15  2  0
 33 80  1  1
 21 62  1  0
 21 63  1  0
 22 64  1  6
 20 60  1  0
 20 61  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 23 65  1  0
 26 69  1  0
 26 70  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 11 48  1  0
 11 49  1  0
 10 46  1  0
 10 47  1  0
  5 43  1  0
  5 44  1  0
  4 41  1  0
  4 42  1  0
 34 81  1  0
 34 82  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  9 45  1  0
 27 71  1  0
M  END

View in JSmol

Synonyms

Value	Source
Astrantiagenin e	ChEBI
Caulosapogenin	ChEBI
Hederagenic acid	ChEBI
Hederagenol	ChEBI
Hederagenate	Generator
Cyclocaric acid a	PhytoBank, MeSH
(3beta,4alpha)-3,23-Dihydroxyolean-12-en-28-oic acid	PhytoBank
(3β,4α)-3,23-Dihydroxyolean-12-en-28-oic acid	PhytoBank
3beta,23-Dihydroxyolean-12-en-28-oic acid	PhytoBank
3β,23-Dihydroxyolean-12-en-28-oic acid	PhytoBank
Hederagenin	PhytoBank
Hederagenine	PhytoBank

Chemical Formula

C₃₀H₄₈O₄

Average Mass

472.7100 Da

Monoisotopic Mass

472.35526 Da

IUPAC Name

(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

hederagenin

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

InChI Key

PGOYMURMZNDHNS-MYPRUECHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Abrus precatorius	LOTUS Database	35616633
Akebia quinata	LOTUS Database	35616633
Akebia trifoliata	LOTUS Database	35616633
Albizia schimperiana	LOTUS Database	35616633
Anemoclema glaucifolium	LOTUS Database	35616633
Anemone cernua	LOTUS Database	35616633
Anisomeles Anisomeles indica	KNApSAcK Database	22123792
Atractylis carduus	LOTUS Database	35616633
Bellis perennis	LOTUS Database	35616633
Blighia sapida	LOTUS Database	35616633
Blighia sapida Koenig	KNApSAcK Database	22123792
Caltha palustris	LOTUS Database	35616633
Campsis grandiflora	LOTUS Database	35616633
Caryocar microcarpum	LOTUS Database	35616633
Caulophyllum thalictroides	LOTUS Database	35616633
Cephalaria paphlagonica	LOTUS Database	35616633
Cephalaria transsylvanica	KNApSAcK Database	22123792
Chenopodium quinoa	LOTUS Database	35616633
Clematis chinensis	LOTUS Database	35616633
Clematis vitalba	LOTUS Database	35616633
Conandron ramondioides Sieb.et Zucc.	Plant	KNApSAcK
Coussarea brevicaulis	Plant	KNApSAcK
Cussonia holstii	LOTUS Database	35616633
Cydonia oblonga	LOTUS Database	35616633
Dipsacus asperoides	LOTUS Database	35616633
Dipsacus inermis	LOTUS Database	35616633
Dipsacus laciniatus	LOTUS Database	35616633
Drypetes inaequalis	LOTUS Database	35616633
Drypetes molunduana Pax and Hoffm	KNApSAcK Database	22123792
Elattostachys apetala	LOTUS Database	35616633
Eucalyptus perriniana	LOTUS Database	35616633
Eugenia sandwicensis	KNApSAcK Database	22123792
Fagonia indica	LOTUS Database	35616633
Fatsia japonica	LOTUS Database	35616633
Ficaria verna Hudson	-	KNApSAcK
Galeopsis angustifolia	LOTUS Database	35616633
Gardenia ternifolia	LOTUS Database	35616633
Hedera colchica	LOTUS Database	35616633
Hedera helix	LOTUS Database	35616633
Hedera hibernica	LOTUS Database	35616633
Hedyotis lawsoniae	LOTUS Database	35616633
Heptapleurum rhododendrifolium	LOTUS Database	35616633
Holboellia latifolia	LOTUS Database	35616633
Hydrocotyle ranunculoides	LOTUS Database	35616633
Kalopanax septemlobus	LOTUS Database	35616633
Lantana camara	LOTUS Database	35616633
Medicago arabica	Plant	KNApSAcK
Medicago arborea	Plant	KNApSAcK
Medicago hybrida	Plant	KNApSAcK
Medicago lupulina	LOTUS Database	35616633
Medicago polymorpha	Plant	KNApSAcK
Medicago sativa	KNApSAcK Database	22123792
Medicago truncatula	KNApSAcK Database	22123792
Mimusops elengi	LOTUS Database	35616633
Morinda citrifolia	LOTUS Database	35616633
Morinda citrifolia L.	KNApSAcK Database	22123792
Morus alba	LOTUS Database	35616633
Mosla chinensis	LOTUS Database	35616633
Neolamarckia cadamba	LOTUS Database	35616633
Nephelium lappaceum	LOTUS Database	35616633
Nigella glandulifera	LOTUS Database	35616633
Nigella sativa	JEOL database	Joshi, B. S., et al, Magn. Reson. Chem. 37, 295 (1999)
Paeonia lactiflora	LOTUS Database	35616633
Paeonia rockii	LOTUS Database	35616633
Paeonia suffruticosa	LOTUS Database	35616633
Phyllanthus polyphyllus	LOTUS Database	35616633
Phytolacca dodecandra	LOTUS Database	35616633
Polyscias fulva	LOTUS Database	35616633
Rhabdodendron amazonicum	LOTUS Database	35616633
Rhabdodendron macrophyllum	LOTUS Database	35616633
Rosa laevigata	LOTUS Database	35616633
Rubia cordifolia	LOTUS Database	35616633
Salvia palaestina	LOTUS Database	35616633
Salvia sclareoides	LOTUS Database	35616633
Sapindus emarginatus	LOTUS Database	35616633
Sapindus saponaria	LOTUS Database	35616633
Serjania salzmanniana	LOTUS Database	35616633
Serjania triquetra	LOTUS Database	35616633
Spinacia oleracea	LOTUS Database	35616633
Stachyurus himalaicus	LOTUS Database	35616633
Stauntonia chinensis	LOTUS Database	35616633
Stauntonia hexahylla	KNApSAcK Database	22123792
Stauntonia hexaphylla	LOTUS Database	35616633
Stauntonia obovatifoliola	LOTUS Database	35616633
Swietenia mahagoni	Plant	KNApSAcK
Swietenia mahogani	KNApSAcK Database	22123792
Syzygium sandwicense	LOTUS Database	35616633
Viburnum chingii	LOTUS Database	35616633
Viburnum erubescens	LOTUS Database	35616633
Zygophyllum obliquum	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
Steroid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

dihydroxy monocarboxylic acid (CHEBI:69579 )
pentacyclic triterpenoid (CHEBI:69579 )
sapogenin (CHEBI:69579 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	589.40 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.0034 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	7.410 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	6.17	ALOGPS
logP	5.31	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	135.4 m³·mol⁻¹	ChemAxon
Polarizability	55.63 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

C00030459

Chemspider ID

66038

KEGG Compound ID

Not Available

BioCyc ID

CPD-9481

BiGG ID

Not Available

Wikipedia Link

Hederagenin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

69579

Good Scents ID

rw1700321

References

General References

Moffi Biang AE, Messi LM, Le Doux Kamto E, Simo LM, Lavedan P, Vedrenne M, Mbing JN, Pegnyemb DE, Haddad M, Note OP: Triterpenoid saponins and others glycosides from the stem barks of Pancovia turbinata Radlk. Carbohydr Res. 2021 Jul 10;508:108393. doi: 10.1016/j.carres.2021.108393. [PubMed:34273843 ]
Tegen D, Dessie K, Damtie D: Candidate Anti-COVID-19 Medicinal Plants from Ethiopia: A Review of Plants Traditionally Used to Treat Viral Diseases. Evid Based Complement Alternat Med. 2021 Jun 4;2021:6622410. doi: 10.1155/2021/6622410. eCollection 2021. [PubMed:34221083 ]
Zhang RH, Jin R, Deng H, Shen QK, Quan ZS, Jin CM: Evaluation of the anti-Toxoplasma gondii Activity of Hederagenin in vitro and in vivo. Korean J Parasitol. 2021 Jun;59(3):297-301. doi: 10.3347/kjp.2021.59.3.297. Epub 2021 Jun 21. [PubMed:34218602 ]
Lourenco A, Marques AV, Gominho J: The Identification of New Triterpenoids in Eucalyptus globulus Wood. Molecules. 2021 Jun 8;26(12). pii: molecules26123495. doi: 10.3390/molecules26123495. [PubMed:34201300 ]
Wang G, Wang J, Liu W, Nisar MF, El-Esawi MA, Wan C: Biological Activities and Chemistry of Triterpene Saponins from Medicago Species: An Update Review. Evid Based Complement Alternat Med. 2021 May 26;2021:6617916. doi: 10.1155/2021/6617916. eCollection 2021. [PubMed:34122600 ]
Joshi, B. S., et al. (1999). Joshi, B. S., et al, Magn. Reson. Chem. 37, 295 (1999). Mag. Reson. Chem..

Showing NP-Card for hederagenin (NP0030457)

MOL for NP0030457 (hederagenin)

3D MOL for NP0030457 (hederagenin)

3D SDF for NP0030457 (hederagenin)

3D-SDF for NP0030457 (hederagenin)

PDB for NP0030457 (hederagenin)

3D PDB for NP0030457 (hederagenin)

SMILES for NP0030457 (hederagenin)

INCHI for NP0030457 (hederagenin)

Structure for NP0030457 (hederagenin)

3D Structure for NP0030457 (hederagenin)