NP-MRD: Showing NP-Card for (1r,2r,3as,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-[(2r,4e)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one (NP0277740)

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Record Information

Version

2.0

Created at

2022-09-09 02:31:16 UTC

Updated at

2022-09-09 02:31:17 UTC

NP-MRD ID

NP0277740

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3as,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-[(2r,4e)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one

Description

Cayaponoside D belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (1r,2r,3as,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-[(2r,4e)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one is found in Fevillea trilobata. (1r,2r,3as,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-[(2r,4e)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one was first documented in 2019 (PMID: 31847360). Based on a literature review very few articles have been published on Cayaponoside D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092204312D          

 47 51  0  0  1  0            999 V2000
    2.2973    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942   -2.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -1.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -0.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421   -1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -1.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -2.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -3.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503   -2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306   -3.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8261   -0.6299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6284    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9362   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.7859   -2.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886   -1.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436   -2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6327   -3.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7609   -2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2672   -3.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0845   -3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9017   -2.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1973   -3.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9716   -2.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9503   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  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  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  6  0  0  0
 30 32  1  6  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 29 41  1  0  0  0  0
 24 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 19 46  1  0  0  0  0
 23 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END

     RDKit          3D

 99103  0  0  0  0  0  0  0  0999 V2000
    2.3318    4.8809    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    3.4140    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848    2.9670   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.9095   -0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    1.5938   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902    1.0649   -0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999    0.8736   -0.9534 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1283    0.2862    0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1938   -1.0593    0.0555 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0848   -1.6699    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6894    1.2491    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    2.5530    0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938    3.1425    1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761    2.2280    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.7554    1.7879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8159   -0.0030    1.6119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0057    0.9311    1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034   -0.9703    2.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4209   -1.9434    2.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -1.4725    0.5050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8959   -2.3412   -0.3827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5869   -3.7352   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126   -2.4466    0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1224   -2.3900   -2.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
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  5 18  2  0
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 29 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  1
 20  2  1  0
 46 23  1  0
 16  7  1  0
 46 19  1  0
 41 24  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  7 52  1  6
  9 53  1  1
 10 54  1  0
 10 55  1  0
 11 56  1  0
 12 57  1  1
 13 58  1  0
 14 59  1  1
 15 60  1  0
 16 61  1  6
 17 62  1  0
 18 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  1
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  6
 28 75  1  0
 29 76  1  1
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  6
 34 82  1  0
 35 83  1  0
 36 84  1  0
 38 85  1  0
 38 86  1  0
 38 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  0
 43 96  1  0
 47 97  1  0
 47 98  1  0
 47 99  1  0
M  END


  Mrv1652309092204312D          

 47 51  0  0  1  0            999 V2000
    2.2973    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942   -2.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -1.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -0.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421   -1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -1.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -2.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -3.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503   -2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306   -3.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8261   -0.6299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6284    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9362   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4373   -2.0304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7859   -2.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886   -1.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436   -2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6327   -3.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7609   -2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2672   -3.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0845   -3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9017   -2.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1973   -3.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9716   -2.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9503   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  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  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  6  0  0  0
 30 32  1  6  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 29 41  1  0  0  0  0
 24 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 19 46  1  0  0  0  0
 23 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0277740

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(O)C(OC2OC(CO)C(O)C(O)C2O)=CC2=C1CC[C@H]1[C@]3(C)C[C@@H](O)[C@H]([C@@](C)(O)C(O)\C=C\C(C)(C)O)[C@@]3(C)CC(=O)[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O12/c1-16-17-8-9-22-32(4)13-19(37)29(35(7,45)23(38)10-11-31(2,3)44)33(32,5)14-24(39)34(22,6)18(17)12-20(25(16)40)46-30-28(43)27(42)26(41)21(15-36)47-30/h10-12,19,21-23,26-30,36-38,40-45H,8-9,13-15H2,1-7H3/b11-10+/t19-,21?,22+,23?,26?,27?,28?,29+,30?,32+,33-,34+,35+/m1/s1

> <INCHI_KEY>
MATZMSBOEUIXMX-APRSVNSBSA-N

> <FORMULA>
C35H52O12

> <MOLECULAR_WEIGHT>
664.789

> <EXACT_MASS>
664.345877114

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
71.60316463456662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,10S,11S,13R,14R,15R)-5,13-dihydroxy-1,6,11,15-tetramethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-[(2R,4E)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-17-one

> <JCHEM_LOGP>
0.6783178086666646

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.173287254720465

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.23308307985172

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8784089434844793

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
171.10890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S,11S,13R,14R,15R)-5,13-dihydroxy-1,6,11,15-tetramethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-[(2R,4E)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       4.288   1.357   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.811  -0.092   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.819  -1.269   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.303  -0.998   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.342  -2.717   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.349  -3.895   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.833  -3.624   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.310  -2.175   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.206  -1.904   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.729  -0.456   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.245  -0.185   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.199  -3.081   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.715  -2.810   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.675  -4.530   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.668  -5.707   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.841  -4.801   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.364  -6.249   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.858  -2.988   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.851  -1.811   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.327  -0.363   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.320   0.815   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.836   0.544   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.359  -0.905   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.875  -1.176   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.506   0.319   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.091  -0.231   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.366  -1.095   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.814  -0.572   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.938  -2.574   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.883  -3.790   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.667  -4.735   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.099  -2.845   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.828  -5.006   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.248  -6.432   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      16.354  -4.795   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.299  -6.011   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.824  -5.800   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.350  -5.590   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.035  -7.326   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.614  -4.275   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.399  -2.624   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.070  -4.010   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.406  -3.802   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.890  -3.531   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.897  -4.708   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.367  -2.082   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.374  -3.259   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    7   17                                                  
CONECT   17   16                                                            
CONECT   18    5   19                                                       
CONECT   19   18   20   46                                                  
CONECT   20   19    2   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   46                                                  
CONECT   24   23   25   26   41                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   41                                                  
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   29   24   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   19   23   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₁₂

Average Mass

664.7890 Da

Monoisotopic Mass

664.34588 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=C(O)C(OC2OC(CO)C(O)C(O)C2O)=CC2=C1CC[C@H]1[C@]3(C)C[C@@H](O)[C@H]([C@@](C)(O)C(O)\C=C\C(C)(C)O)[C@@]3(C)CC(=O)[C@@]21C

InChI Identifier

InChI=1S/C35H52O12/c1-16-17-8-9-22-32(4)13-19(37)29(35(7,45)23(38)10-11-31(2,3)44)33(32,5)14-24(39)34(22,6)18(17)12-20(25(16)40)46-30-28(43)27(42)26(41)21(15-36)47-30/h10-12,19,21-23,26-30,36-38,40-45H,8-9,13-15H2,1-7H3/b11-10+/t19-,21?,22+,23?,26?,27?,28?,29+,30?,32+,33-,34+,35+/m1/s1

InChI Key

MATZMSBOEUIXMX-APRSVNSBSA-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
Fevillea trilobata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
25-hydroxysteroid
20-hydroxysteroid
3-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
14-alpha-methylsteroid
16-alpha-hydroxysteroid
16-hydroxysteroid
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenanthrene
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Tetralin
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Ketone
Acetal
Polyol
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4579557

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5468958

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Giorno TBS, Santos CHCD, Carvalho MG, Silva VCD, Sousa PT Jr, Fernandes PD, Boylan F: Study on the Antinociceptive Activity and Mechanism of Action of Isolated Saponins from Siolmatra brasiliensis (Cogn.) Baill. Molecules. 2019 Dec 14;24(24):4584. doi: 10.3390/molecules24244584. [PubMed:31847360 ]
LOTUS database [Link]

Showing NP-Card for (1r,2r,3as,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-[(2r,4e)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one (NP0277740)

MOL for NP0277740 ((1r,2r,3as,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-[(2r,4e)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one)

3D MOL for NP0277740 ((1r,2r,3as,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-[(2r,4e)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one)

3D SDF for NP0277740 ((1r,2r,3as,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-[(2r,4e)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one)

3D-SDF for NP0277740 ((1r,2r,3as,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-[(2r,4e)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one)

PDB for NP0277740 ((1r,2r,3as,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-[(2r,4e)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one)

3D PDB for NP0277740 ((1r,2r,3as,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-[(2r,4e)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one)

SMILES for NP0277740 ((1r,2r,3as,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-[(2r,4e)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one)

INCHI for NP0277740 ((1r,2r,3as,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-[(2r,4e)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one)

Structure for NP0277740 ((1r,2r,3as,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-[(2r,4e)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one)

3D Structure for NP0277740 ((1r,2r,3as,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-[(2r,4e)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one)