NP-MRD: Showing NP-Card for (1s,2r,6r,8r,10r,11s,12s,15r,16s)-15-hydroxy-2,16-dimethyl-5-oxo-15-[(1r)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-3-en-10-yl acetate (NP0295703)

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Record Information

Version

1.0

Created at

2022-09-10 04:50:51 UTC

Updated at

2022-09-10 04:50:51 UTC

NP-MRD ID

NP0295703

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,6r,8r,10r,11s,12s,15r,16s)-15-hydroxy-2,16-dimethyl-5-oxo-15-[(1r)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-3-en-10-yl acetate

Description

(1S,2R,6R,8R,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-15-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]Octan-3-yl]ethyl]-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]Octadec-3-en-10-yl acetate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. (1s,2r,6r,8r,10r,11s,12s,15r,16s)-15-hydroxy-2,16-dimethyl-5-oxo-15-[(1r)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-3-en-10-yl acetate is found in Petunia axillaris. Based on a literature review very few articles have been published on (1S,2R,6R,8R,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-15-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]Octan-3-yl]ethyl]-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]Octadec-3-en-10-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102206502D          

 44 50  0  0  1  0            999 V2000
    4.6824    3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601    3.0470    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    1.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    1.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7940    1.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.3439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5996   -0.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8799   -1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7280   -0.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  1  0  0  0
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  8 37  1  0  0  0  0
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  6 44  1  0  0  0  0
M  END

     RDKit          3D

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 10 53  1  0
 10 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  1
 16 61  1  6
 32 78  1  1
 31 76  1  0
 31 77  1  0
 28 75  1  1
 25 74  1  0
 24 73  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 17 62  1  1
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
M  END


  Mrv1652309102206502D          

 44 50  0  0  1  0            999 V2000
    4.6824    3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601    3.0470    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    1.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    1.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7940    1.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.3439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5996   -0.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8799   -1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7280   -0.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9660    1.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    3.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9304    0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5893    0.6350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3225    0.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7313    1.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4108    1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900    2.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811    1.9915    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  1  0  0  0
 11  9  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  6  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 30 29  1  6  0  0  0
 28 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
  6 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  6 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0295703

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC(=O)C[C@@]12OC(C)(C)[C@@](C)(C[C@@H](O1)[C@@H](C)[C@]1(O)CC[C@H]3[C@@H]4[C@@H](C[C@]56O[C@H]5C(=O)C=C[C@]6(C)[C@H]4CC[C@]13C)OC(C)=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O9S/c1-18(23-15-31(7)28(3,4)42-34(40-23,43-31)17-25(37)44-8)32(38)14-10-20-26-21(9-12-29(20,32)5)30(6)13-11-22(36)27-33(30,41-27)16-24(26)39-19(2)35/h11,13,18,20-21,23-24,26-27,38H,9-10,12,14-17H2,1-8H3/t18-,20+,21+,23-,24-,26+,27+,29+,30-,31-,32-,33+,34+/m1/s1

> <INCHI_KEY>
MZDPHNJAJMXCDY-GXSBMQPKSA-N

> <FORMULA>
C34H48O9S

> <MOLECULAR_WEIGHT>
632.81

> <EXACT_MASS>
632.3019043

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
68.57239250872055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6R,8R,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-15-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7-oxapentacyclo[9.7.0.0^{2,8}.0^{6,8}.0^{12,16}]octadec-3-en-10-yl acetate

> <JCHEM_LOGP>
4.297841602666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.042687113803783

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.11064239460277

> <JCHEM_PKA_STRONGEST_BASIC>
-3.187802795189035

> <JCHEM_POLAR_SURFACE_AREA>
120.89000000000001

> <JCHEM_REFRACTIVITY>
163.5078

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6R,8R,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-15-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7-oxapentacyclo[9.7.0.0^{2,8}.0^{6,8}.0^{12,16}]octadec-3-en-10-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       8.741   7.105   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       8.139   5.688   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       9.066   4.458   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.464   3.040   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.594   4.646   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.521   3.416   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.815   2.047   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.445   0.642   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.453  -0.535   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.976  -1.984   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.826  -1.800   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.803   3.396   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.828   4.031   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.305   5.479   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.789   5.750   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.297   6.657   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.937   0.258   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.167   1.185   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.535   0.479   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.565   1.970   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.209   2.725   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.700   2.341   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.915   4.093   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.031   3.717   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   40   44                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   37                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   20                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   32                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   11   21                                             
CONECT   21   20                                                            
CONECT   22   17   23   24   30                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28   30                                                       
CONECT   30   29   28   22   31                                             
CONECT   31   30   32                                                       
CONECT   32   31   16   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    8   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38    6                                                       
CONECT   41   38   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41    6                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,6R,8R,10R,11S,12S,15R,16S)-15-Hydroxy-2,16-dimethyl-5-oxo-15-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7-oxapentacyclo[9.7.0.0,.0,.0,]octadec-3-en-10-yl acetic acid	Generator
(1S,2R,6R,8R,10R,11S,12S,15R,16S)-15-Hydroxy-2,16-dimethyl-5-oxo-15-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-[2-(methylsulphanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7-oxapentacyclo[9.7.0.0,.0,.0,]octadec-3-en-10-yl acetate	Generator
(1S,2R,6R,8R,10R,11S,12S,15R,16S)-15-Hydroxy-2,16-dimethyl-5-oxo-15-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-[2-(methylsulphanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7-oxapentacyclo[9.7.0.0,.0,.0,]octadec-3-en-10-yl acetic acid	Generator

Chemical Formula

C₃₄H₄₈O₉S

Average Mass

632.8100 Da

Monoisotopic Mass

632.30190 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CSC(=O)C[C@@]12OC(C)(C)[C@@](C)(C[C@@H](O1)[C@@H](C)[C@]1(O)CC[C@H]3[C@@H]4[C@@H](C[C@]56O[C@H]5C(=O)C=C[C@]6(C)[C@H]4CC[C@]13C)OC(C)=O)O2

InChI Identifier

InChI=1S/C34H48O9S/c1-18(23-15-31(7)28(3,4)42-34(40-23,43-31)17-25(37)44-8)32(38)14-10-20-26-21(9-12-29(20,32)5)30(6)13-11-22(36)27-33(30,41-27)16-24(26)39-19(2)35/h11,13,18,20-21,23-24,26-27,38H,9-10,12,14-17H2,1-8H3/t18-,20+,21+,23-,24-,26+,27+,29+,30-,31-,32-,33+,34+/m1/s1

InChI Key

MZDPHNJAJMXCDY-GXSBMQPKSA-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
Petunia axillaris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Pregnane-skeleton
Steroid ester
3-oxo-delta-1-steroid
Delta-1-steroid
1,3-dioxepane
Cyclohexenone
Carboxylic acid orthoester
Dioxepane
Ortho ester
Meta-dioxane
Meta-dioxolane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Carbothioic s-ester
Thiocarboxylic acid ester
Ketone
Orthocarboxylic acid derivative
Thiocarboxylic acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Sulfenyl compound
Dialkyl ether
Oxirane
Ether
Oxacycle
Organooxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Organosulfur compound
Organic oxygen 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	4.3	ChemAxon
pKa (Strongest Acidic)	14.11	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	120.89 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	163.51 m³·mol⁻¹	ChemAxon
Polarizability	68.57 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

162955207

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,6r,8r,10r,11s,12s,15r,16s)-15-hydroxy-2,16-dimethyl-5-oxo-15-[(1r)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-3-en-10-yl acetate (NP0295703)

MOL for NP0295703 ((1s,2r,6r,8r,10r,11s,12s,15r,16s)-15-hydroxy-2,16-dimethyl-5-oxo-15-[(1r)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-3-en-10-yl acetate)

3D MOL for NP0295703 ((1s,2r,6r,8r,10r,11s,12s,15r,16s)-15-hydroxy-2,16-dimethyl-5-oxo-15-[(1r)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-3-en-10-yl acetate)

3D SDF for NP0295703 ((1s,2r,6r,8r,10r,11s,12s,15r,16s)-15-hydroxy-2,16-dimethyl-5-oxo-15-[(1r)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-3-en-10-yl acetate)

3D-SDF for NP0295703 ((1s,2r,6r,8r,10r,11s,12s,15r,16s)-15-hydroxy-2,16-dimethyl-5-oxo-15-[(1r)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-3-en-10-yl acetate)

PDB for NP0295703 ((1s,2r,6r,8r,10r,11s,12s,15r,16s)-15-hydroxy-2,16-dimethyl-5-oxo-15-[(1r)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-3-en-10-yl acetate)

3D PDB for NP0295703 ((1s,2r,6r,8r,10r,11s,12s,15r,16s)-15-hydroxy-2,16-dimethyl-5-oxo-15-[(1r)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-3-en-10-yl acetate)

SMILES for NP0295703 ((1s,2r,6r,8r,10r,11s,12s,15r,16s)-15-hydroxy-2,16-dimethyl-5-oxo-15-[(1r)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-3-en-10-yl acetate)

INCHI for NP0295703 ((1s,2r,6r,8r,10r,11s,12s,15r,16s)-15-hydroxy-2,16-dimethyl-5-oxo-15-[(1r)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-3-en-10-yl acetate)

Structure for NP0295703 ((1s,2r,6r,8r,10r,11s,12s,15r,16s)-15-hydroxy-2,16-dimethyl-5-oxo-15-[(1r)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-3-en-10-yl acetate)

3D Structure for NP0295703 ((1s,2r,6r,8r,10r,11s,12s,15r,16s)-15-hydroxy-2,16-dimethyl-5-oxo-15-[(1r)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-3-en-10-yl acetate)