NP-MRD: Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(2z,5r,6s)-6-[(1r,3as,3bs,7r,9s,9ar,9bs,11as)-7,9-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-hydroxy-2,3-dimethylhept-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0173051)

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Record Information

Version

2.0

Created at

2022-09-03 10:07:25 UTC

Updated at

2022-09-03 10:07:25 UTC

NP-MRD ID

NP0173051

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5s,6r)-2-{[(2z,5r,6s)-6-[(1r,3as,3bs,7r,9s,9ar,9bs,11as)-7,9-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-hydroxy-2,3-dimethylhept-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

Cilistol v 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. (2r,3r,4s,5s,6r)-2-{[(2z,5r,6s)-6-[(1r,3as,3bs,7r,9s,9ar,9bs,11as)-7,9-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-hydroxy-2,3-dimethylhept-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Solanum capsicoides. Based on a literature review very few articles have been published on Cilistol v.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032212072D          

 43 47  0  0  1  0            999 V2000
    3.8055   -6.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -5.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -5.8590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8474   -6.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -6.3975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4762   -7.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -6.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -5.6333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0980   -5.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -4.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429   -5.0948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5492   -4.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -4.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5807   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  1  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 21  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 26 42  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END

     RDKit          3D

 99103  0  0  0  0  0  0  0  0999 V2000
    5.4818   -2.7268   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -2.0593    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789   -0.7431    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532    0.2883    0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174    0.4162   -0.6597 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8790    1.4462   -0.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0013    1.2241   -1.2055 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0705    2.1832   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2387    2.0492   -1.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372    1.4575   -2.6618 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9777    0.3539   -3.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    1.7887   -2.7394 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9698    3.1150   -2.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865    0.8333   -1.9863 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0731   -0.2628   -2.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1861   -1.2089    2.2939 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8125    0.0498    2.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -1.2328    2.1301 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2723   -0.1174    1.9238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1963    0.7707    1.2359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4730    0.8310    2.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4995    1.6381    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5083    2.5016   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 71  1  6
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  1
 27 77  1  6
 28 78  1  0
 28 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  1
 33 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  6
 36 88  1  0
 38 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  1
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 43 97  1  0
 43 98  1  0
 43 99  1  0
M  END


  Mrv1652309032212072D          

 43 47  0  0  1  0            999 V2000
    3.8055   -6.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -5.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -5.8590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8474   -6.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -6.3975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4762   -7.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -6.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -5.6333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0980   -5.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -4.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429   -5.0948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5492   -4.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -4.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5807   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  1  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 21  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 26 42  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0173051

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]([C@H](O)C\C(C)=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O9/c1-17(18(2)16-42-32-31(41)30(40)29(39)27(15-35)43-32)12-26(37)19(3)23-8-9-24-22-7-6-20-13-21(36)14-28(38)34(20,5)25(22)10-11-33(23,24)4/h6,19,21-32,35-41H,7-16H2,1-5H3/b18-17-/t19-,21+,22-,23+,24-,25-,26+,27+,28-,29+,30-,31+,32+,33+,34-/m0/s1

> <INCHI_KEY>
XWYAVJLVMRZBFM-YFKVRHPMSA-N

> <FORMULA>
C34H56O9

> <MOLECULAR_WEIGHT>
608.813

> <EXACT_MASS>
608.392433383

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
69.38892730595796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2Z,5R,6S)-6-[(1S,2R,3S,5R,10S,11S,14R,15S)-3,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-5-hydroxy-2,3-dimethylhept-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.2866941486666659

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.178756466714972

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208012762774885

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7346122491246673

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
163.0009

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2Z,5R,6S)-6-[(1S,2R,3S,5R,10S,11S,14R,15S)-3,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-5-hydroxy-2,3-dimethylhept-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       7.104 -11.569   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.523 -10.142   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.998  -9.932   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.053 -11.147   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.527 -10.937   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.582 -12.153   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.056 -11.942   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.889 -13.158   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.414 -12.947   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.524 -10.515   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.050 -10.305   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.421  -9.300   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.159  -7.873   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.947  -9.510   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.892  -8.295   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.468  -8.926   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.994  -9.137   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.888  -7.500   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.417  -8.505   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.284  -6.510   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    5   15                                                  
CONECT   15   14                                                            
CONECT   16    2   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   42                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   42                                                  
CONECT   27   26   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   27   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   26   23   43                                             
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₆O₉

Average Mass

608.8130 Da

Monoisotopic Mass

608.39243 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(2Z,5R,6S)-6-[(1S,2R,3S,5R,10S,11S,14R,15S)-3,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-5-hydroxy-2,3-dimethylhept-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]([C@H](O)C\C(C)=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C34H56O9/c1-17(18(2)16-42-32-31(41)30(40)29(39)27(15-35)43-32)12-26(37)19(3)23-8-9-24-22-7-6-20-13-21(36)14-28(38)34(20,5)25(22)10-11-33(23,24)4/h6,19,21-32,35-41H,7-16H2,1-5H3/b18-17-/t19-,21+,22-,23+,24-,25-,26+,27+,28-,29+,30-,31+,32+,33+,34-/m0/s1

InChI Key

XWYAVJLVMRZBFM-YFKVRHPMSA-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
Solanum capsicoides	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

Ergosterol-skeleton
Ergostane-skeleton
Steroidal glycoside
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
22-hydroxysteroid
3-hydroxy-delta-5-steroid
1-hydroxysteroid
3-hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
Delta-5-steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Monosaccharide
Oxane
Fatty acyl
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Acetal
Polyol
Oxacycle
Primary alcohol
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
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
logP	1.69	ALOGPS
logP	1.29	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	163 m³·mol⁻¹	ChemAxon
Polarizability	69.39 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00032821

Chemspider ID

8921599

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10746271

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(2z,5r,6s)-6-[(1r,3as,3bs,7r,9s,9ar,9bs,11as)-7,9-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-hydroxy-2,3-dimethylhept-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0173051)

MOL for NP0173051 ((2r,3r,4s,5s,6r)-2-{[(2z,5r,6s)-6-[(1r,3as,3bs,7r,9s,9ar,9bs,11as)-7,9-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-hydroxy-2,3-dimethylhept-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0173051 ((2r,3r,4s,5s,6r)-2-{[(2z,5r,6s)-6-[(1r,3as,3bs,7r,9s,9ar,9bs,11as)-7,9-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-hydroxy-2,3-dimethylhept-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0173051 ((2r,3r,4s,5s,6r)-2-{[(2z,5r,6s)-6-[(1r,3as,3bs,7r,9s,9ar,9bs,11as)-7,9-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-hydroxy-2,3-dimethylhept-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0173051 ((2r,3r,4s,5s,6r)-2-{[(2z,5r,6s)-6-[(1r,3as,3bs,7r,9s,9ar,9bs,11as)-7,9-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-hydroxy-2,3-dimethylhept-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0173051 ((2r,3r,4s,5s,6r)-2-{[(2z,5r,6s)-6-[(1r,3as,3bs,7r,9s,9ar,9bs,11as)-7,9-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-hydroxy-2,3-dimethylhept-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0173051 ((2r,3r,4s,5s,6r)-2-{[(2z,5r,6s)-6-[(1r,3as,3bs,7r,9s,9ar,9bs,11as)-7,9-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-hydroxy-2,3-dimethylhept-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0173051 ((2r,3r,4s,5s,6r)-2-{[(2z,5r,6s)-6-[(1r,3as,3bs,7r,9s,9ar,9bs,11as)-7,9-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-hydroxy-2,3-dimethylhept-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0173051 ((2r,3r,4s,5s,6r)-2-{[(2z,5r,6s)-6-[(1r,3as,3bs,7r,9s,9ar,9bs,11as)-7,9-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-hydroxy-2,3-dimethylhept-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0173051 ((2r,3r,4s,5s,6r)-2-{[(2z,5r,6s)-6-[(1r,3as,3bs,7r,9s,9ar,9bs,11as)-7,9-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-hydroxy-2,3-dimethylhept-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0173051 ((2r,3r,4s,5s,6r)-2-{[(2z,5r,6s)-6-[(1r,3as,3bs,7r,9s,9ar,9bs,11as)-7,9-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-hydroxy-2,3-dimethylhept-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)