NP-MRD: Showing NP-Card for (1r,2r,3r,3as,3bs,5as,6s,7s,9ar,9br,11ar)-7-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-1-[(2r,6s)-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthrene-2,3,3b,5a,6-pentol (NP0245091)

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Record Information

Version

2.0

Created at

2022-09-07 06:02:22 UTC

Updated at

2022-09-07 06:02:23 UTC

NP-MRD ID

NP0245091

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Kurilensoside f belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. Thus, kurilensoside F is considered to be a steroid conjugate. (1r,2r,3r,3as,3bs,5as,6s,7s,9ar,9br,11ar)-7-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-1-[(2r,6s)-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthrene-2,3,3b,5a,6-pentol is found in Hippasteria phrygiana. Based on a literature review very few articles have been published on Kurilensoside f.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072208022D          

 44 48  0  0  1  0            999 V2000
   -4.7794    6.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3315    6.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384    6.2046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6905    5.5915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4355    4.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6286    4.6354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0765    5.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696    5.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146    4.2923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4626    4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    4.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6556    4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    4.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    3.7777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9806    4.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    3.1647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.3934    6.9892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  1  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  1  0  0  0
  9 11  1  0  0  0  0
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  9 35  1  0  0  0  0
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  6 37  1  0  0  0  0
 37 38  1  1  0  0  0
  4 39  1  0  0  0  0
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 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END

     RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
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 10 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  6
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 15 63  1  0
 15 64  1  0
 15 65  1  0
 21 71  1  6
 22 72  1  6
 23 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  1
 28 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 19 69  1  6
 20 70  1  0
 17 67  1  1
 18 68  1  0
 16 66  1  6
 32 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 36 94  1  0
 37 95  1  6
 38 96  1  0
 40 97  1  0
 40 98  1  0
 41 99  1  1
 42100  1  0
 43101  1  6
 44102  1  0
M  END


  Mrv1652309072208022D          

 44 48  0  0  1  0            999 V2000
   -4.7794    6.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3315    6.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384    6.2046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6905    5.5915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4355    4.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6286    4.6354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0765    5.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696    5.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146    4.2923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4626    4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    4.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6556    4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    4.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    3.7777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9806    4.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    3.1647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7332    2.4502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0688    1.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263    2.6217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3132    2.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    3.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1256    3.8547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1256    4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    3.8547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7323    4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    3.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    3.3362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6978    2.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117    2.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667    3.6792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1187    3.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736    3.8508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9257    3.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4975    5.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7524    6.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2004    7.1608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4553    7.9454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934    6.9892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8414    7.6023    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  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  1  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  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 14  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 31  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  9 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  1  0  0  0
  4 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0245091

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)[C@H]5[C@]4(O)CC[C@@]3(O)[C@H]2O)OC[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H58O11/c1-17(15-34)7-6-8-18(2)22-24(37)25(38)27-30(22,3)11-10-21-31(4)12-9-20(28(39)33(31,41)14-13-32(21,27)40)44-29-26(42-5)23(36)19(35)16-43-29/h17-29,34-41H,6-16H2,1-5H3/t17-,18+,19+,20-,21+,22-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33+/m0/s1

> <INCHI_KEY>
SFKLBZDYZMNXCK-FVIGSPGCSA-N

> <FORMULA>
C33H58O11

> <MOLECULAR_WEIGHT>
630.816

> <EXACT_MASS>
630.397912688

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.69401140495702

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.23856953133333375

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.018601855852992

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.507049504087735

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7410255746007208

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
159.7851

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.922  12.406   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.952  11.262   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -11.458  11.582   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.489  10.438   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -12.013   8.973   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -10.507   8.653   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.476   9.797   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.970   9.477   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.494   8.012   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.464   9.157   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.988   7.692   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.957   8.837   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.451   8.516   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.975   7.052   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.830   8.082   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.005   5.907   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.235   4.574   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.862   3.167   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.729   4.894   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.585   3.863   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.568   6.425   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.234   7.195   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.234   8.735   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.099   6.425   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.433   7.195   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.767   6.425   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.100   7.195   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.100   8.735   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.434   6.425   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.768   7.195   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.512   6.228   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.036   4.763   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.542   5.083   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.049   5.403   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.524   6.868   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.555   5.723   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -10.031   7.188   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -11.061   6.044   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -13.995  10.758   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -14.471  12.222   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.441  13.367   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -13.917  14.831   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -11.934  13.047   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.904  14.191   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5   39                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   37                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   35                                             
CONECT   10    9                                                            
CONECT   11    9   12   31                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   21                                             
CONECT   15   14                                                            
CONECT   16   14   17   31                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   16   11   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    9   36   37                                             
CONECT   36   35                                                            
CONECT   37   35    6   38                                                  
CONECT   38   37                                                            
CONECT   39    4   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    3   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₈O₁₁

Average Mass

630.8160 Da

Monoisotopic Mass

630.39791 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)[C@H]5[C@]4(O)CC[C@@]3(O)[C@H]2O)OC[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C33H58O11/c1-17(15-34)7-6-8-18(2)22-24(37)25(38)27-30(22,3)11-10-21-31(4)12-9-20(28(39)33(31,41)14-13-32(21,27)40)44-29-26(42-5)23(36)19(35)16-43-29/h17-29,34-41H,6-16H2,1-5H3/t17-,18+,19+,20-,21+,22-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33+/m0/s1

InChI Key

SFKLBZDYZMNXCK-FVIGSPGCSA-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
Hippasteria phrygiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Pentahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Pentahydroxy bile acid, alcohol, or derivatives
Steroidal glycoside
26-hydroxysteroid
4-hydroxysteroid
15-hydroxysteroid
16-hydroxysteroid
16-beta-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Fatty acyl
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Polyol
Primary alcohol
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
logP	0.24	ChemAxon
pKa (Strongest Acidic)	12.51	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	159.79 m³·mol⁻¹	ChemAxon
Polarizability	71.69 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

Not Available

Chemspider ID

29213982

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25232746

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,3r,3as,3bs,5as,6s,7s,9ar,9br,11ar)-7-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-1-[(2r,6s)-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthrene-2,3,3b,5a,6-pentol (NP0245091)

MOL for NP0245091 ((1r,2r,3r,3as,3bs,5as,6s,7s,9ar,9br,11ar)-7-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-1-[(2r,6s)-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthrene-2,3,3b,5a,6-pentol)

3D MOL for NP0245091 ((1r,2r,3r,3as,3bs,5as,6s,7s,9ar,9br,11ar)-7-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-1-[(2r,6s)-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthrene-2,3,3b,5a,6-pentol)

3D SDF for NP0245091 ((1r,2r,3r,3as,3bs,5as,6s,7s,9ar,9br,11ar)-7-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-1-[(2r,6s)-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthrene-2,3,3b,5a,6-pentol)

3D-SDF for NP0245091 ((1r,2r,3r,3as,3bs,5as,6s,7s,9ar,9br,11ar)-7-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-1-[(2r,6s)-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthrene-2,3,3b,5a,6-pentol)

PDB for NP0245091 ((1r,2r,3r,3as,3bs,5as,6s,7s,9ar,9br,11ar)-7-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-1-[(2r,6s)-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthrene-2,3,3b,5a,6-pentol)

3D PDB for NP0245091 ((1r,2r,3r,3as,3bs,5as,6s,7s,9ar,9br,11ar)-7-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-1-[(2r,6s)-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthrene-2,3,3b,5a,6-pentol)

SMILES for NP0245091 ((1r,2r,3r,3as,3bs,5as,6s,7s,9ar,9br,11ar)-7-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-1-[(2r,6s)-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthrene-2,3,3b,5a,6-pentol)

INCHI for NP0245091 ((1r,2r,3r,3as,3bs,5as,6s,7s,9ar,9br,11ar)-7-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-1-[(2r,6s)-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthrene-2,3,3b,5a,6-pentol)

Structure for NP0245091 ((1r,2r,3r,3as,3bs,5as,6s,7s,9ar,9br,11ar)-7-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-1-[(2r,6s)-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthrene-2,3,3b,5a,6-pentol)

3D Structure for NP0245091 ((1r,2r,3r,3as,3bs,5as,6s,7s,9ar,9br,11ar)-7-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-1-[(2r,6s)-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthrene-2,3,3b,5a,6-pentol)