NP-MRD: Showing NP-Card for (1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol (NP0214393)

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Record Information

Version

2.0

Created at

2022-09-05 13:40:42 UTC

Updated at

2022-09-05 13:40:42 UTC

NP-MRD ID

NP0214393

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol

Description

Certonardoside P1 belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. (1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol is found in Certonardoa semiregularis. Based on a literature review very few articles have been published on Certonardoside P1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052215412D          

 45 49  0  0  1  0            999 V2000
    5.4971   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116   -1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -1.7052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6405   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550   -1.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550   -2.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0694   -2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7839   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2128   -2.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9273   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6418   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3563   -2.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3563   -3.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0707   -2.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1570   -1.7097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5439   -1.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9639   -1.5382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2995   -0.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3764   -2.2527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1834   -2.4242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9285   -1.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7354   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5424   -1.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0944   -1.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7974   -2.7673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6043   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8593   -3.7234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6662   -3.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3072   -4.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5003   -4.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2453   -3.3803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6933   -3.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4383   -3.2088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8863   -3.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0793   -3.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8244   -2.8658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2113   -3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2128   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9273   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405   -2.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6405   -3.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -2.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2116   -2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 20 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  1  0  0  0
 10 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END

     RDKit          3D

107111  0  0  0  0  0  0  0  0999 V2000
   11.4395    1.7927    2.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5295    0.9798    1.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2739    1.5426    1.5619 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2243    0.6411    2.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4927   -0.0568    1.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823    0.7534    0.4396 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4571    0.8210    1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    0.2238    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   -1.2086    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -2.0681   -0.7074 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3668   -2.2786   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -1.1562   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -1.7108    0.0035 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9351   -0.5544   -0.0268 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.6142   -1.0173   -2.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7421    0.2860   -2.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580    0.4232   -0.5072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4353    0.4614   -0.6555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9377   -0.5027   -1.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077    1.8661   -1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2765    2.1372   -1.0261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4325    3.5370   -1.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8614    1.7811    0.3176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3614    1.7747    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0316    1.5366    1.5100 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3854    1.2756    1.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4859    0.3461    2.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0076    0.1809    2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4522    0.3805    0.7536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0865   -0.6360   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653    0.3282    0.7804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4746   -0.9110    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -1.1558    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -0.8930   -0.0027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7634   -2.0497   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -1.8513   -2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -2.8007   -2.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7758    3.5729   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 37  1  0
 37 38  1  6
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 35 34  1  0
 34 32  1  0
 32 33  1  6
 32 31  1  0
 31 30  1  0
 30 28  1  0
 28 29  1  0
 28 27  1  0
 27 26  1  0
 26 24  1  0
 24 25  1  0
 24 23  1  0
 23 21  1  0
 21 22  1  6
 10 39  1  0
 39 40  1  0
 39 41  1  0
  6 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  3  1  0
 37 15  1  0
 21 34  1  0
 21 20  1  0
 26 32  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  1
  4 50  1  0
  4 51  1  0
  6 52  1  6
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  6
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  6
 14 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  1
 16 67  1  1
 17 68  1  0
 18 69  1  6
 19 70  1  0
 20 71  1  1
 38 94  1  0
 38 95  1  0
 38 96  1  0
 36 92  1  0
 36 93  1  0
 35 90  1  0
 35 91  1  0
 34 89  1  1
 33 86  1  0
 33 87  1  0
 33 88  1  0
 31 84  1  0
 31 85  1  0
 30 82  1  0
 30 83  1  0
 28 80  1  1
 29 81  1  0
 27 78  1  0
 27 79  1  0
 26 77  1  1
 24 75  1  6
 25 76  1  0
 23 73  1  0
 23 74  1  0
 22 72  1  0
 39 97  1  0
 40 98  1  0
 40 99  1  0
 40100  1  0
 41101  1  0
 41102  1  0
 41103  1  0
 42104  1  1
 43105  1  0
 44106  1  6
 45107  1  0
M  END


  Mrv1652309052215412D          

 45 49  0  0  1  0            999 V2000
    5.4971   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116   -1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -1.7052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6405   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550   -1.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550   -2.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0694   -2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7839   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2128   -2.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9273   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6418   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3563   -2.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3563   -3.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0707   -2.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1570   -1.7097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5439   -1.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9639   -1.5382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2995   -0.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3764   -2.2527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1834   -2.4242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9285   -1.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7354   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5424   -1.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0944   -1.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7974   -2.7673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6043   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8593   -3.7234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6662   -3.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3072   -4.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5003   -4.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2453   -3.3803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6933   -3.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4383   -3.2088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8863   -3.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0793   -3.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8244   -2.8658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2113   -3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2128   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9273   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405   -2.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6405   -3.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -2.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2116   -2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 20 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  1  0  0  0
 10 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0214393

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1CO[C@@H](OCC[C@@H](CC[C@@H](C)[C@H]2[C@@H](O)[C@@H](O)[C@@H]3[C@]2(C)CC[C@@H]2[C@@]4(C)CC[C@H](O)C[C@@H]4[C@@H](O)C[C@@]32O)C(C)C)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O10/c1-18(2)20(11-14-44-32-30(41)27(38)24(43-6)17-45-32)8-7-19(3)26-28(39)29(40)31-34(26,5)13-10-25-33(4)12-9-21(36)15-22(33)23(37)16-35(25,31)42/h18-32,36-42H,7-17H2,1-6H3/t19-,20-,21+,22-,23+,24-,25-,26+,27+,28-,29-,30-,31-,32-,33+,34-,35+/m1/s1

> <INCHI_KEY>
NRTSAVOORBOQBR-CQPGGYOESA-N

> <FORMULA>
C35H62O10

> <MOLECULAR_WEIGHT>
642.871

> <EXACT_MASS>
642.434298196

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
73.95684628903464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7S,8S,10S,11S,12S,13R,14R,15R)-14-[(2R,5R)-5-(2-{[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,10,12,13-pentol

> <JCHEM_LOGP>
1.4330332116666684

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.346609034469093

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.253155306553296

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6909864972759863

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
167.97900000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7S,8S,10S,11S,12S,13R,14R,15R)-14-[(2R,5R)-5-(2-{[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,10,12,13-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      10.261  -3.183   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.595  -2.413   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.929  -3.183   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.262  -2.413   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.596  -3.183   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.596  -4.723   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.930  -5.493   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      18.263  -4.723   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.597  -5.493   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.931  -4.723   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.264  -5.493   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.598  -4.723   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.932  -5.493   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.932  -7.033   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.265  -4.723   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.426  -3.191   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      25.282  -2.161   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      27.933  -2.871   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      28.559  -1.464   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      28.703  -4.205   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.209  -4.525   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      29.733  -3.061   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      31.239  -3.381   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.746  -3.701   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      33.776  -2.556   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      33.222  -5.166   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.728  -5.486   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.204  -6.950   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      36.710  -7.271   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      34.174  -8.095   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.667  -7.775   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.191  -6.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.161  -7.454   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.685  -5.990   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.654  -7.134   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.148  -6.814   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.672  -5.349   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.528  -6.380   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.931  -3.183   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.264  -2.413   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.597  -2.413   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.262  -5.493   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.262  -7.033   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.929  -4.723   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.595  -5.493   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   42                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   39                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   37                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   37                                                  
CONECT   21   20   22   23   34                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   26   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   21   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   20   15   38                                             
CONECT   38   37                                                            
CONECT   39   10   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    6   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₂O₁₀

Average Mass

642.8710 Da

Monoisotopic Mass

642.43430 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@@H]1CO[C@@H](OCC[C@@H](CC[C@@H](C)[C@H]2[C@@H](O)[C@@H](O)[C@@H]3[C@]2(C)CC[C@@H]2[C@@]4(C)CC[C@H](O)C[C@@H]4[C@@H](O)C[C@@]32O)C(C)C)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C35H62O10/c1-18(2)20(11-14-44-32-30(41)27(38)24(43-6)17-45-32)8-7-19(3)26-28(39)29(40)31-34(26,5)13-10-25-33(4)12-9-21(36)15-22(33)23(37)16-35(25,31)42/h18-32,36-42H,7-17H2,1-6H3/t19-,20-,21+,22-,23+,24-,25-,26+,27+,28-,29-,30-,31-,32-,33+,34-,35+/m1/s1

InChI Key

NRTSAVOORBOQBR-CQPGGYOESA-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
Certonardoa semiregularis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
3-hydroxysteroid
6-hydroxysteroid
3-beta-hydroxysteroid
16-hydroxysteroid
16-beta-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

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

9529146

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11354212

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol (NP0214393)

MOL for NP0214393 ((1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol)

3D MOL for NP0214393 ((1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol)

3D SDF for NP0214393 ((1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol)

3D-SDF for NP0214393 ((1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol)

PDB for NP0214393 ((1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol)

3D PDB for NP0214393 ((1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol)

SMILES for NP0214393 ((1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol)

INCHI for NP0214393 ((1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol)

Structure for NP0214393 ((1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol)

3D Structure for NP0214393 ((1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol)