NP-MRD: Showing NP-Card for (+)-Mirabilin (NP0076870)

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Record Information

Version

1.0

Created at

2022-04-28 22:03:45 UTC

Updated at

2022-04-28 22:03:45 UTC

NP-MRD ID

NP0076870

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Mirabilin

Description

Mirabilin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (+)-Mirabilin is found in Cyclamen mirabile and Siliquariaspongia mirabilis. It was first documented in 2014 (PMID: 25196934). Based on a literature review a significant number of articles have been published on Mirabilin (PMID: 34338602) (PMID: 26787946) (PMID: 26567950) (PMID: 25924111).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200032D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304292200032D          

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M  END
> <DATABASE_ID>
NP0076870

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(CC[C@]3(CO)[C@H](O)C[C@@]12C)C(O)=O)O[C@@H]1OC[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C58H94O28/c1-53(2)30-9-12-56(5)31(8-7-23-24-15-54(3,52(75)76)13-14-58(24,22-61)32(63)16-57(23,56)6)55(30,4)11-10-33(53)84-50-45(86-49-44(74)40(70)36(66)27(18-60)81-49)38(68)29(21-79-50)83-51-46(85-48-42(72)34(64)25(62)19-77-48)41(71)37(67)28(82-51)20-78-47-43(73)39(69)35(65)26(17-59)80-47/h7,24-51,59-74H,8-22H2,1-6H3,(H,75,76)/t24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,54-,55-,56+,57+,58+/m0/s1

> <INCHI_KEY>
PJRGLLVWCPCORC-XOABRBALSA-N

> <FORMULA>
C58H94O28

> <MOLECULAR_WEIGHT>
1239.362

> <EXACT_MASS>
1238.593162387

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
128.01653024273907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aS,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-3.5102571346666647

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.772915079229382

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.422409193178785

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886

> <JCHEM_POLAR_SURFACE_AREA>
453.2800000000001

> <JCHEM_REFRACTIVITY>
287.05620000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aS,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.136  -0.564   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.676  -0.564   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.446   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.676   2.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.136   2.104   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.366   3.437   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.446   3.437   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.986   0.770   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -9.446  -1.897   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.986  -1.897   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.056  -5.898   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.516  -5.898   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.746  -7.232   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.516  -8.566   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.056  -8.566   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.826  -7.232   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.826  -9.899   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.366  -9.899   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -7.136  -8.566   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.676  -8.566   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -9.446  -7.232   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.676  -5.898   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.136  -5.898   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -6.366  -7.232   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -7.136  -3.231   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -9.446  -4.565   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -10.986  -7.232   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -9.446  -9.899   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -1.746  -9.899   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -0.206  -7.232   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -1.746  -4.565   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -0.206  -4.565   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       0.564  -5.898   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       2.104  -5.898   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       2.874  -4.565   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       2.104  -3.231   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       0.564  -3.231   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       4.414  -4.565   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      14.009  -0.657   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      12.596  -2.919   0.000  0.00  0.00           O+0
CONECT    1    2    6   83   84                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14   81                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12   17   80                                             
CONECT   12   11    7   13   16                                             
CONECT   13   12   14                                                       
CONECT   14   13    4   15                                                  
CONECT   15   14                                                            
CONECT   16   12                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   10   21   79                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   47                                                  
CONECT   32   31   33   46                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   35   41                                                  
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   37   45                                                       
CONECT   45   44                                                            
CONECT   46   32                                                            
CONECT   47   31   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   69                                                  
CONECT   50   49   51   68                                                  
CONECT   51   50   52   67                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52   48                                                       
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58   66                                                  
CONECT   58   57   59   65                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60   56                                                       
CONECT   62   60   63                                                       
CONECT   63   62                                                            
CONECT   64   59                                                            
CONECT   65   58                                                            
CONECT   66   57                                                            
CONECT   67   51                                                            
CONECT   68   50                                                            
CONECT   69   49   70                                                       
CONECT   70   69   71   75                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74   78                                                  
CONECT   74   73   75   77                                                  
CONECT   75   74   70   76                                                  
CONECT   76   75                                                            
CONECT   77   74                                                            
CONECT   78   73                                                            
CONECT   79   20                                                            
CONECT   80   11                                                            
CONECT   81    4   82                                                       
CONECT   82   81                                                            
CONECT   83    1                                                            
CONECT   84    1   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  190    0
END

View in JSmol

Synonyms

Value	Source
3-(O-beta-((beta-D-Xylopyranosyl-(1-->2))- (beta-D-glycopyranosyl-(1-->6))-beta-D-glucopyranosyl-(1-->4))-(be ta-D- glucopyranosyl-(1-->2))-alpha-L-arabinopyranosyl)-3 beta,16 alpha,28-trihydroxy-olean-12-en-30-Oic acid	MeSH

Chemical Formula

C₅₈H₉₄O₂₈

Average Mass

1239.3620 Da

Monoisotopic Mass

1238.59316 Da

IUPAC Name

(2S,4aS,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

Traditional Name

(2S,4aS,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(CC[C@]3(CO)[C@H](O)C[C@@]12C)C(O)=O)O[C@@H]1OC[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C58H94O28/c1-53(2)30-9-12-56(5)31(8-7-23-24-15-54(3,52(75)76)13-14-58(24,22-61)32(63)16-57(23,56)6)55(30,4)11-10-33(53)84-50-45(86-49-44(74)40(70)36(66)27(18-60)81-49)38(68)29(21-79-50)83-51-46(85-48-42(72)34(64)25(62)19-77-48)41(71)37(67)28(82-51)20-78-47-43(73)39(69)35(65)26(17-59)80-47/h7,24-51,59-74H,8-22H2,1-6H3,(H,75,76)/t24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,54-,55-,56+,57+,58+/m0/s1

InChI Key

PJRGLLVWCPCORC-XOABRBALSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Cyclamen mirabile	Plant	KNApSAcK
Siliquariaspongia mirabilis	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oligosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Primary alcohol
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	-1.2	ALOGPS
logP	-3.5	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	453.28 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	287.06 m³·mol⁻¹	ChemAxon
Polarizability	128.02 Å³	ChemAxon
Number of Rings	10	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

C00039775

Chemspider ID

8876911

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10701570

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ramadhan DSF, Siharis F, Abdurrahman S, Isrul M, Fakih TM: In silico analysis of marine natural product from sponge (Clathria Sp.) for their activity as inhibitor of SARS-CoV-2 Main Protease. J Biomol Struct Dyn. 2021 Aug 2:1-7. doi: 10.1080/07391102.2021.1959405. [PubMed:34338602 ]
Hongpattarakere T, Buntin N, Nuylert A: Histamine development and bacterial diversity in microbially-challenged tonggol (Thunnus tonggol) under temperature abuse during canning manufacture. J Food Sci Technol. 2016 Jan;53(1):245-56. doi: 10.1007/s13197-015-2042-6. Epub 2015 Sep 25. [PubMed:26787946 ]
Gros E, Martin MT, Sorres J, Moriou C, Vacelet J, Frederich M, Aknin M, Kashman Y, Gauvin-Bialecki A, Al-Mourabit A: Netamines O-S, Five New Tricyclic Guanidine Alkaloids from the Madagascar Sponge Biemna laboutei, and Their Antimalarial Activities. Chem Biodivers. 2015 Nov;12(11):1725-33. doi: 10.1002/cbdv.201400350. [PubMed:26567950 ]
Santos MF, Harper PM, Williams DE, Mesquita JT, Pinto EG, da Costa-Silva TA, Hajdu E, Ferreira AG, Santos RA, Murphy PJ, Andersen RJ, Tempone AG, Berlinck RG: Anti-parasitic Guanidine and Pyrimidine Alkaloids from the Marine Sponge Monanchora arbuscula. J Nat Prod. 2015 May 22;78(5):1101-12. doi: 10.1021/acs.jnatprod.5b00070. Epub 2015 Apr 29. [PubMed:25924111 ]
Grkovic T, Blees JS, Bayer MM, Colburn NH, Thomas CL, Henrich CJ, Peach ML, McMahon JB, Schmid T, Gustafson KR: Tricyclic guanidine alkaloids from the marine sponge Acanthella cavernosa that stabilize the tumor suppressor PDCD4. Mar Drugs. 2014 Aug 21;12(8):4593-601. doi: 10.3390/md12084593. [PubMed:25196934 ]

Showing NP-Card for (+)-Mirabilin (NP0076870)

MOL for NP0076870 ((+)-Mirabilin)

3D MOL for NP0076870 ((+)-Mirabilin)

3D SDF for NP0076870 ((+)-Mirabilin)

3D-SDF for NP0076870 ((+)-Mirabilin)

PDB for NP0076870 ((+)-Mirabilin)

3D PDB for NP0076870 ((+)-Mirabilin)

SMILES for NP0076870 ((+)-Mirabilin)

INCHI for NP0076870 ((+)-Mirabilin)

Structure for NP0076870 ((+)-Mirabilin)

3D Structure for NP0076870 ((+)-Mirabilin)