NP-MRD: Showing NP-Card for [(1r,2s,5r,7s,8r,11r,12s,15s,16s,24s)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0²,¹².0⁵,¹¹.0¹⁶,²⁴.0¹⁸,²³]hexacosa-18,20,22-trien-22-yl](hydroxy)acetic acid (NP0268040)

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Record Information

Version

1.0

Created at

2022-09-08 13:01:50 UTC

Updated at

2022-09-08 13:01:50 UTC

NP-MRD ID

NP0268040

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,2s,5r,7s,8r,11r,12s,15s,16s,24s)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0²,¹².0⁵,¹¹.0¹⁶,²⁴.0¹⁸,²³]hexacosa-18,20,22-trien-22-yl](hydroxy)acetic acid

Description

Haliclotriol A belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. It was first documented in 2022 (PMID: 36091400). Based on a literature review a significant number of articles have been published on Haliclotriol A (PMID: 36087713) (PMID: 36083970) (PMID: 36082849) (PMID: 36088383).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082215012D          

 44 49  0  0  1  0            999 V2000
   -0.2644    4.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158    3.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399    3.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283    2.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    0.7991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8104    0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    1.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    1.1733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8707    1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    1.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    1.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5191    1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310    0.4042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0112   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794    0.3304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6595   -0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1036    0.2935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0128   -0.0256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7194   -0.4057    0.0000 O   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  7 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
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    9.1535   -0.5091   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3950    0.2951   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 80  1  0
 28 81  1  6
 29 82  1  0
 32 83  1  0
 19 72  1  0
 19 73  1  0
 19 74  1  0
 17 70  1  0
 17 71  1  0
 16 68  1  0
 16 69  1  0
 15 67  1  1
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  1
 44100  1  0
M  END


  Mrv1652309082215012D          

 44 49  0  0  1  0            999 V2000
   -0.2644    4.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158    3.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399    3.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283    2.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    0.7991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8104    0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    1.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    1.1733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8707    1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    1.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    1.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5191    1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310    0.4042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0112   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794    0.3304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6595   -0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1036    0.2935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6276   -0.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1335   -0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829   -1.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8219    0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7724    0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0345    1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9851    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    2.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6735    2.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6241    3.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4114    2.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461    0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5476    0.9889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0619    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674    1.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    1.0626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8069    0.4411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2406   -0.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730   -0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -0.0256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7194   -0.4057    0.0000 O   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 27 33  2  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  6  0  0  0
 18 38  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 10 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  7 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0268040

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@]1(C)O[C@@H]2CC[C@@]3(C)[C@@H]4CC[C@@]5(C)[C@@H](CC6=C(O)C=CC(C(O)C(O)=O)=C56)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O6/c1-22(2)9-8-16-38(7)29(40)14-19-36(5)27-12-17-35(4)26(34(27,3)20-15-30(36)44-38)13-18-37(6)28(35)21-24-25(39)11-10-23(31(24)37)32(41)33(42)43/h9-11,26-30,32,39-41H,8,12-21H2,1-7H3,(H,42,43)/t26-,27-,28-,29+,30+,32?,34-,35-,36+,37-,38-/m0/s1

> <INCHI_KEY>
FBLYCCJBRDRNRM-NMZYOYMDSA-N

> <FORMULA>
C38H56O6

> <MOLECULAR_WEIGHT>
608.86

> <EXACT_MASS>
608.407689523

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
72.08868018703151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2S,5R,7S,8R,11R,12S,15S,16S,24S)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0^{2,12}.0^{5,11}.0^{16,24}.0^{18,23}]hexacosa-18,20,22-trien-22-yl]-2-hydroxyacetic acid

> <JCHEM_LOGP>
7.273348275000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.7755300991492

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7032327058228294

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2356969125513526

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
173.38709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,5R,7S,8R,11R,12S,15S,16S,24S)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0^{2,12}.0^{5,11}.0^{16,24}.0^{18,23}]hexacosa-18,20,22-trien-22-yl](hydroxy)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.494   8.188   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.216   6.821   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.755   6.752   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.613   5.523   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.097   4.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.732   2.858   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.022   1.492   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.513   1.104   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.152   2.488   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.663   2.190   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.492   3.488   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.031   3.419   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.740   2.052   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.569   3.350   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.911   0.755   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.621  -0.612   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.159  -0.681   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.988   0.617   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.698  -0.750   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.527   0.548   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.505  -0.641   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.938  -0.079   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.316  -0.767   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.408  -2.304   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.601   0.081   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.509   1.619   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.131   2.307   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.039   3.844   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.661   4.533   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.324   4.693   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.232   6.230   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      15.701   4.004   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.846   1.459   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.355   1.846   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.315   3.050   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.646   3.213   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.107   3.281   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.279   1.984   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.373   0.823   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.183  -0.487   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.747  -0.584   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.256  -0.971   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.024  -0.048   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.343  -0.757   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   43                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   39                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   38                                             
CONECT   14   13                                                            
CONECT   15   13   16   39                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   38                                             
CONECT   19   18                                                            
CONECT   20   18   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   27   22   34                                                  
CONECT   34   33   20   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   18   13                                                  
CONECT   39   15   10   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42    7   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₆O₆

Average Mass

608.8600 Da

Monoisotopic Mass

608.40769 Da

IUPAC Name

2-[(1R,2S,5R,7S,8R,11R,12S,15S,16S,24S)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0^{2,12}.0^{5,11}.0^{16,24}.0^{18,23}]hexacosa-18,20,22-trien-22-yl]-2-hydroxyacetic acid

Traditional Name

[(1R,2S,5R,7S,8R,11R,12S,15S,16S,24S)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0^{2,12}.0^{5,11}.0^{16,24}.0^{18,23}]hexacosa-18,20,22-trien-22-yl](hydroxy)acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@]1(C)O[C@@H]2CC[C@@]3(C)[C@@H]4CC[C@@]5(C)[C@@H](CC6=C(O)C=CC(C(O)C(O)=O)=C56)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC[C@H]1O

InChI Identifier

InChI=1S/C38H56O6/c1-22(2)9-8-16-38(7)29(40)14-19-36(5)27-12-17-35(4)26(34(27,3)20-15-30(36)44-38)13-18-37(6)28(35)21-24-25(39)11-10-23(31(24)37)32(41)33(42)43/h9-11,26-30,32,39-41H,8,12-21H2,1-7H3,(H,42,43)/t26-,27-,28-,29+,30+,32?,34-,35-,36+,37-,38-/m0/s1

InChI Key

FBLYCCJBRDRNRM-NMZYOYMDSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Fluorene
Indane
1-hydroxy-2-unsubstituted benzenoid
Oxepane
Phenol
Alpha-hydroxy acid
Hydroxy acid
Benzenoid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	7.27	ChemAxon
pKa (Strongest Acidic)	3.7	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	173.39 m³·mol⁻¹	ChemAxon
Polarizability	72.09 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

8802897

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10627534

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

O'Byrne LJ, Bodunde EO, Maher GM, Khashan AS, Greene RM, Browne JP, Mccarthy FP: Patient reported outcome measures evaluating postpartum maternal health and wellbeing: a systematic review and evaluation of measurement properties. Am J Obstet Gynecol MFM. 2022 Sep 7:100743. doi: 10.1016/j.ajogmf.2022.100743. [PubMed:36087713 ]
Panchal N, Desai C, Ghosal R: Fecal glucocorticoid metabolite levels in captive Indian leopards (Panthera pardus fusca) housed under three different enrichment regimes. PLoS One. 2022 Sep 9;17(9):e0261796. doi: 10.1371/journal.pone.0261796. eCollection 2022. [PubMed:36083970 ]
Polishchuk V, Filatova M, Rusanov E, Shandura M: Trianionic 1,3,2-Dioxaborine-Containing Polymethines: Bright Near-Infrared Fluorophores. Chemistry. 2022 Sep 9. doi: 10.1002/chem.202202168. [PubMed:36082849 ]
Yuksel S, Bonus M, Schwabe T, Pfleger C, Zimmer T, Enke U, Sass I, Gohlke H, Benndorf K, Kusch J: Uncoupling of Voltage- and Ligand-Induced Activation in HCN2 Channels by Glycine Inserts. Front Physiol. 2022 Aug 25;13:895324. doi: 10.3389/fphys.2022.895324. eCollection 2022. [PubMed:36091400 ]
Peter A, Balogh A, Csanadi Z, Danko K, Griger Z: Subclinical systolic and diastolic myocardial dysfunction in polyphasic polymyositis/dermatomyositis: a 2-year longitudinal study. Arthritis Res Ther. 2022 Sep 10;24(1):219. doi: 10.1186/s13075-022-02906-7. [PubMed:36088383 ]
LOTUS database [Link]

Showing NP-Card for [(1r,2s,5r,7s,8r,11r,12s,15s,16s,24s)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0²,¹².0⁵,¹¹.0¹⁶,²⁴.0¹⁸,²³]hexacosa-18,20,22-trien-22-yl](hydroxy)acetic acid (NP0268040)

MOL for NP0268040 ([(1r,2s,5r,7s,8r,11r,12s,15s,16s,24s)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0²,¹².0⁵,¹¹.0¹⁶,²⁴.0¹⁸,²³]hexacosa-18,20,22-trien-22-yl](hydroxy)acetic acid)

3D MOL for NP0268040 ([(1r,2s,5r,7s,8r,11r,12s,15s,16s,24s)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0²,¹².0⁵,¹¹.0¹⁶,²⁴.0¹⁸,²³]hexacosa-18,20,22-trien-22-yl](hydroxy)acetic acid)

3D SDF for NP0268040 ([(1r,2s,5r,7s,8r,11r,12s,15s,16s,24s)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0²,¹².0⁵,¹¹.0¹⁶,²⁴.0¹⁸,²³]hexacosa-18,20,22-trien-22-yl](hydroxy)acetic acid)

3D-SDF for NP0268040 ([(1r,2s,5r,7s,8r,11r,12s,15s,16s,24s)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0²,¹².0⁵,¹¹.0¹⁶,²⁴.0¹⁸,²³]hexacosa-18,20,22-trien-22-yl](hydroxy)acetic acid)

PDB for NP0268040 ([(1r,2s,5r,7s,8r,11r,12s,15s,16s,24s)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0²,¹².0⁵,¹¹.0¹⁶,²⁴.0¹⁸,²³]hexacosa-18,20,22-trien-22-yl](hydroxy)acetic acid)

3D PDB for NP0268040 ([(1r,2s,5r,7s,8r,11r,12s,15s,16s,24s)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0²,¹².0⁵,¹¹.0¹⁶,²⁴.0¹⁸,²³]hexacosa-18,20,22-trien-22-yl](hydroxy)acetic acid)

SMILES for NP0268040 ([(1r,2s,5r,7s,8r,11r,12s,15s,16s,24s)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0²,¹².0⁵,¹¹.0¹⁶,²⁴.0¹⁸,²³]hexacosa-18,20,22-trien-22-yl](hydroxy)acetic acid)

INCHI for NP0268040 ([(1r,2s,5r,7s,8r,11r,12s,15s,16s,24s)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0²,¹².0⁵,¹¹.0¹⁶,²⁴.0¹⁸,²³]hexacosa-18,20,22-trien-22-yl](hydroxy)acetic acid)

Structure for NP0268040 ([(1r,2s,5r,7s,8r,11r,12s,15s,16s,24s)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0²,¹².0⁵,¹¹.0¹⁶,²⁴.0¹⁸,²³]hexacosa-18,20,22-trien-22-yl](hydroxy)acetic acid)

3D Structure for NP0268040 ([(1r,2s,5r,7s,8r,11r,12s,15s,16s,24s)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0²,¹².0⁵,¹¹.0¹⁶,²⁴.0¹⁸,²³]hexacosa-18,20,22-trien-22-yl](hydroxy)acetic acid)