NP-MRD: Showing NP-Card for methyl (3s)-3-(acetyloxy)-3-[(1r,2s,3s,4r,5s,6r,7r,10s,11s,14s)-3,4-bis(acetyloxy)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate (NP0326077)

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Record Information

Version

2.0

Created at

2022-09-12 07:19:37 UTC

Updated at

2022-09-12 07:19:38 UTC

NP-MRD ID

NP0326077

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (3s)-3-(acetyloxy)-3-[(1r,2s,3s,4r,5s,6r,7r,10s,11s,14s)-3,4-bis(acetyloxy)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate

Description

CHEMBL3581390 belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. methyl (3s)-3-(acetyloxy)-3-[(1r,2s,3s,4r,5s,6r,7r,10s,11s,14s)-3,4-bis(acetyloxy)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate is found in Dysoxylum mollissimum. Based on a literature review very few articles have been published on CHEMBL3581390.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122209192D          

 46 50  0  0  1  0            999 V2000
    0.4116   -3.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -4.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837   -4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920   -3.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -4.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -5.4688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5106   -4.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881   -4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -3.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356   -3.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -6.2958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2603   -6.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731   -7.1180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3377   -7.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2847  -10.3175    0.0000 O   0  0  0  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
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  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
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  8 10  2  0  0  0  0
 11  6  1  6  0  0  0
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 46 45  1  1  0  0  0
 44 46  1  0  0  0  0
 33 46  1  0  0  0  0
 28 46  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122209192D          

 46 50  0  0  1  0            999 V2000
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    0.9103   -4.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837   -4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920   -3.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -4.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -5.4688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5106   -4.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881   -4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -3.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356   -3.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -6.2958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2603   -6.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731   -7.1180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3377   -7.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793   -7.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -8.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -7.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -7.5882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9342   -8.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349   -9.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476   -9.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847  -10.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4972   -7.2361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4364   -7.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529   -8.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717   -9.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626   -8.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654   -6.4139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0153   -7.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -5.9438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9556   -5.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017   -4.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797   -5.2397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3611   -4.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1258   -4.8877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1939   -4.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5689   -3.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8878   -2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7099   -2.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992   -3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8037   -5.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355   -6.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685   -6.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894   -6.5320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2433   -6.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115   -6.0619    0.0000 C   0  0  2  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
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11  6  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  2  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 46 45  1  1  0  0  0
 44 46  1  0  0  0  0
 33 46  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326077

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H](OC(C)=O)[C@]1(C)[C@H]2CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C(C)(C)O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O13/c1-16(34)42-21(14-22(37)40-9)31(7)20-10-12-30(6)25(19-11-13-41-15-19)45-28(38)27-33(30,46-27)32(20,8)26(44-18(3)36)23(43-17(2)35)24(31)29(4,5)39/h11,13,15,20-21,23-27,39H,10,12,14H2,1-9H3/t20-,21+,23-,24+,25+,26-,27-,30+,31+,32+,33-/m1/s1

> <INCHI_KEY>
NURFREAQWIKAFC-BXVCHGIDSA-N

> <FORMULA>
C33H44O13

> <MOLECULAR_WEIGHT>
648.702

> <EXACT_MASS>
648.278191477

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.02270074847058

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3S)-3-(acetyloxy)-3-[(1R,2S,3S,4R,5S,6R,7R,10S,11R,14S)-3,4-bis(acetyloxy)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]propanoate

> <JCHEM_LOGP>
1.7841833019999989

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.959022743347532

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8167234520597884

> <JCHEM_POLAR_SURFACE_AREA>
177.39999999999998

> <JCHEM_REFRACTIVITY>
154.25539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3S)-3-(acetyloxy)-3-[(1R,2S,3S,4R,5S,6R,7R,10S,11R,14S)-3,4-bis(acetyloxy)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       0.768  -6.356   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.699  -7.634   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.329  -7.555   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.278  -5.984   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.781  -9.185   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.186 -10.208   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.553  -9.160   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.138  -7.555   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.622  -7.057   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.600  -6.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.864 -11.752   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.219 -12.044   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.737 -13.287   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.364 -14.399   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.761 -14.869   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.003 -15.988   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.460 -13.131   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.002 -14.165   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.344 -15.979   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.278 -17.663   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.982 -17.764   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.998 -19.259   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.395 -13.507   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.148 -14.585   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.365 -16.334   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.334 -17.891   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.703 -16.651   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.522 -11.973   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.362 -13.597   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.257 -11.095   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.384  -9.560   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.777  -8.903   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.042  -9.781   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.007  -8.219   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.435  -9.124   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.562  -7.589   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.395  -6.584   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.991  -5.164   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.525  -5.291   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.878  -6.790   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.700 -10.001   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.573 -11.536   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.941 -12.364   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.180 -12.193   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.787 -12.850   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.915 -11.316   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   13   30                                             
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   13   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   30   46                                             
CONECT   29   28                                                            
CONECT   30   28   11   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   46                                             
CONECT   34   33                                                            
CONECT   35   33   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   36                                                       
CONECT   41   35   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44   46                                                       
CONECT   46   45   44   33   28                                             
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₄O₁₃

Average Mass

648.7020 Da

Monoisotopic Mass

648.27819 Da

IUPAC Name

methyl (3S)-3-(acetyloxy)-3-[(1R,2S,3S,4R,5S,6R,7R,10S,11R,14S)-3,4-bis(acetyloxy)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H](OC(C)=O)[C@]1(C)[C@H]2CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C(C)(C)O)C1=COC=C1

InChI Identifier

InChI=1S/C33H44O13/c1-16(34)42-21(14-22(37)40-9)31(7)20-10-12-30(6)25(19-11-13-41-15-19)45-28(38)27-33(30,46-27)32(20,8)26(44-18(3)36)23(43-17(2)35)24(31)29(4,5)39/h11,13,15,20-21,23-27,39H,10,12,14H2,1-9H3/t20-,21+,23-,24+,25+,26-,27-,30+,31+,32+,33-/m1/s1

InChI Key

NURFREAQWIKAFC-BXVCHGIDSA-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
Dysoxylum mollissimum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
Hydroxysteroid
Oxosteroid
2-oxosteroid
17-hydroxysteroid
Pentacarboxylic acid or derivatives
Naphthopyran
Naphthalene
1,4-dioxepane
Delta valerolactone
Dioxepane
Fatty acid ester
Delta_valerolactone
Oxane
Pyran
Fatty acyl
Heteroaromatic compound
Methyl ester
Tertiary alcohol
Furan
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Oxirane
Dialkyl ether
Organooxygen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	1.78	ChemAxon
pKa (Strongest Acidic)	14.96	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	177.4 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	154.26 m³·mol⁻¹	ChemAxon
Polarizability	65.02 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59007106

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122178819

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (3s)-3-(acetyloxy)-3-[(1r,2s,3s,4r,5s,6r,7r,10s,11s,14s)-3,4-bis(acetyloxy)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate (NP0326077)

MOL for NP0326077 (methyl (3s)-3-(acetyloxy)-3-[(1r,2s,3s,4r,5s,6r,7r,10s,11s,14s)-3,4-bis(acetyloxy)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate)

3D MOL for NP0326077 (methyl (3s)-3-(acetyloxy)-3-[(1r,2s,3s,4r,5s,6r,7r,10s,11s,14s)-3,4-bis(acetyloxy)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate)

3D SDF for NP0326077 (methyl (3s)-3-(acetyloxy)-3-[(1r,2s,3s,4r,5s,6r,7r,10s,11s,14s)-3,4-bis(acetyloxy)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate)

3D-SDF for NP0326077 (methyl (3s)-3-(acetyloxy)-3-[(1r,2s,3s,4r,5s,6r,7r,10s,11s,14s)-3,4-bis(acetyloxy)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate)

PDB for NP0326077 (methyl (3s)-3-(acetyloxy)-3-[(1r,2s,3s,4r,5s,6r,7r,10s,11s,14s)-3,4-bis(acetyloxy)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate)

3D PDB for NP0326077 (methyl (3s)-3-(acetyloxy)-3-[(1r,2s,3s,4r,5s,6r,7r,10s,11s,14s)-3,4-bis(acetyloxy)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate)

SMILES for NP0326077 (methyl (3s)-3-(acetyloxy)-3-[(1r,2s,3s,4r,5s,6r,7r,10s,11s,14s)-3,4-bis(acetyloxy)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate)

INCHI for NP0326077 (methyl (3s)-3-(acetyloxy)-3-[(1r,2s,3s,4r,5s,6r,7r,10s,11s,14s)-3,4-bis(acetyloxy)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate)

Structure for NP0326077 (methyl (3s)-3-(acetyloxy)-3-[(1r,2s,3s,4r,5s,6r,7r,10s,11s,14s)-3,4-bis(acetyloxy)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate)

3D Structure for NP0326077 (methyl (3s)-3-(acetyloxy)-3-[(1r,2s,3s,4r,5s,6r,7r,10s,11s,14s)-3,4-bis(acetyloxy)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate)