NP-MRD: Showing NP-Card for (+)-Preclathridine A (NP0081144)

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Record Information

Version

2.0

Created at

2022-04-29 02:06:49 UTC

Updated at

2022-04-29 02:06:49 UTC

NP-MRD ID

NP0081144

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Preclathridine A

Description

[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S,3Z,5R)-6-methyl-5-(propan-2-yl)hepta-3,6-dien-2-yl]-4,5-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-yl]oxidanesulfonic acid belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. (+)-Preclathridine A is found in Leucetta microraphis. Based on a literature review very few articles have been published on [(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S,3Z,5R)-6-methyl-5-(propan-2-yl)hepta-3,6-dien-2-yl]-4,5-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204062D          

 45 48  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    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
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M  END

     RDKit          3D

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M  END


  Mrv1652304292204062D          

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    4.2475    2.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9323   -0.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -1.1451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687   -1.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698   -0.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312   -1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764    4.0310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3828    4.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719    5.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    4.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630    3.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    0.4566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    0.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9005   -0.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793    2.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    3.5603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    4.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    3.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231    3.2800    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  6  0  0  0
 20 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 23 33  1  6  0  0  0
 17 34  1  6  0  0  0
  5 35  1  6  0  0  0
  2 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
  1 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0081144

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O12S3/c1-17(2)20(18(3)4)9-8-19(5)22-10-11-23-21-14-26(40-43(31,32)33)25-15-27(41-44(34,35)36)28(42-45(37,38)39)16-30(25,7)24(21)12-13-29(22,23)6/h8-9,18-28H,1,10-16H2,2-7H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/b9-8-/t19-,20+,21-,22+,23-,24-,25+,26-,27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
NHVCAAZLXLFSMV-ZMZAQJGDSA-N

> <FORMULA>
C30H50O12S3

> <MOLECULAR_WEIGHT>
698.9

> <EXACT_MASS>
698.246440572

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
72.48404393937366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S,3Z,5R)-6-methyl-5-(propan-2-yl)hepta-3,6-dien-2-yl]-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
5.608796802000001

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.9016090998665085

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.424848255790196

> <JCHEM_POLAR_SURFACE_AREA>
190.79999999999998

> <JCHEM_REFRACTIVITY>
167.28820000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-14-[(2S,3Z,5R)-5-isopropyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxidanesulfonic 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       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.474  -0.960   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       4.481  -2.138   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0       3.488  -3.315   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.304  -1.145   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.658  -3.130   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.083   6.098   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.503   7.525   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.448   8.740   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.973   8.530   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.868  10.167   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.977   7.735   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.397   9.162   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.304   5.906   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   37  S   UNK     0      10.491   0.852   0.000  0.00  0.00           S+0
HETATM   38  O   UNK     0       9.043   0.329   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      11.939   1.376   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      11.014  -0.596   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.921   5.197   0.000  0.00  0.00           O+0
HETATM   42  S   UNK     0       8.398   6.646   0.000  0.00  0.00           S+0
HETATM   43  O   UNK     0       7.875   8.094   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.847   7.169   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.950   6.123   0.000  0.00  0.00           O+0
CONECT    1    2    6   41                                                  
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   35                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   19                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    8   17   22                                                  
CONECT   17   16   18   20   34                                             
CONECT   18   17   19                                                       
CONECT   19   18    7                                                       
CONECT   20   17   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   16                                                       
CONECT   23   20   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   23                                                            
CONECT   34   17                                                            
CONECT   35    5                                                            
CONECT   36    2   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41    1   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-Dimethyl-14-[(2S,3Z,5R)-6-methyl-5-(propan-2-yl)hepta-3,6-dien-2-yl]-4,5-bis(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadecan-8-yl]oxidanesulfonate	Generator
[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-Dimethyl-14-[(2S,3Z,5R)-6-methyl-5-(propan-2-yl)hepta-3,6-dien-2-yl]-4,5-bis(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-8-yl]oxidanesulphonate	Generator
[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-Dimethyl-14-[(2S,3Z,5R)-6-methyl-5-(propan-2-yl)hepta-3,6-dien-2-yl]-4,5-bis(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-8-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₃₀H₅₀O₁₂S₃

Average Mass

698.9000 Da

Monoisotopic Mass

698.24644 Da

IUPAC Name

[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S,3Z,5R)-6-methyl-5-(propan-2-yl)hepta-3,6-dien-2-yl]-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxidanesulfonic acid

Traditional Name

[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-14-[(2S,3Z,5R)-5-isopropyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H50O12S3/c1-17(2)20(18(3)4)9-8-19(5)22-10-11-23-21-14-26(40-43(31,32)33)25-15-27(41-44(34,35)36)28(42-45(37,38)39)16-30(25,7)24(21)12-13-29(22,23)6/h8-9,18-28H,1,10-16H2,2-7H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/b9-8-/t19-,20+,21-,22+,23-,24-,25+,26-,27-,28-,29+,30+/m0/s1

InChI Key

NHVCAAZLXLFSMV-ZMZAQJGDSA-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
Leucetta microraphis	-	KNApSAcK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
C24-propyl-sterol-skeleton
Sulfated steroid skeleton
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	-0.56	ALOGPS
logP	5.61	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	190.8 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	167.29 m³·mol⁻¹	ChemAxon
Polarizability	72.48 Å³	ChemAxon
Number of Rings	4	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163105201

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Preclathridine A (NP0081144)

MOL for NP0081144 ((+)-Preclathridine A)

3D MOL for NP0081144 ((+)-Preclathridine A)

3D SDF for NP0081144 ((+)-Preclathridine A)

3D-SDF for NP0081144 ((+)-Preclathridine A)

PDB for NP0081144 ((+)-Preclathridine A)

3D PDB for NP0081144 ((+)-Preclathridine A)

SMILES for NP0081144 ((+)-Preclathridine A)

INCHI for NP0081144 ((+)-Preclathridine A)

Structure for NP0081144 ((+)-Preclathridine A)

3D Structure for NP0081144 ((+)-Preclathridine A)