NP-MRD: Showing NP-Card for 1-[4-(3-hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl propanedioate (NP0318328)

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Record Information

Version

2.0

Created at

2022-09-11 18:45:13 UTC

Updated at

2022-09-11 18:45:14 UTC

NP-MRD ID

NP0318328

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[4-(3-hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl propanedioate

Description

14-[4-(3-Hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl 1-methyl propanedioate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 1-[4-(3-hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl propanedioate is found in Hexagonia tenuis. Based on a literature review very few articles have been published on 14-[4-(3-hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl 1-methyl propanedioate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112220452D          

 43 47  0  0  0  0            999 V2000
    7.8050   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247   -0.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1808   -1.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -0.1741    0.0000 O   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
    4.5278    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  0  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
    2.9035    1.6682    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
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  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
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 14 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309112220452D          

 43 47  0  0  0  0            999 V2000
    7.8050   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247   -0.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126   -0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -0.1741    0.0000 O   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
    4.5278    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  0  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
    2.9035    1.6682    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
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  0  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
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    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
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  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
   -0.5528    3.4925    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764    4.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    4.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788    3.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795    2.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102    3.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111    3.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993    4.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    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
    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
  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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 26 40  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 14 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318328

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC(=O)OC1CCC2(C)C(CCC3=C2CCC2(C)C(CCC32C)C(C)CC(=O)C2(O)COC(=O)C2C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O8/c1-20(17-26(36)35(40)19-42-30(39)21(35)2)22-11-15-34(7)24-9-10-25-31(3,4)27(43-29(38)18-28(37)41-8)13-14-32(25,5)23(24)12-16-33(22,34)6/h20-22,25,27,40H,9-19H2,1-8H3

> <INCHI_KEY>
DRDDUVUGNFIAJG-UHFFFAOYSA-N

> <FORMULA>
C35H52O8

> <MOLECULAR_WEIGHT>
600.793

> <EXACT_MASS>
600.366218634

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.82580999659366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[4-(3-hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl 1-methyl propanedioate

> <JCHEM_LOGP>
5.683176189666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.47088536568187

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.714246057235524

> <JCHEM_PKA_STRONGEST_BASIC>
-4.187231641688283

> <JCHEM_POLAR_SURFACE_AREA>
116.20000000000002

> <JCHEM_REFRACTIVITY>
160.3951

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
14-[4-(3-hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl 1-methyl propanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      14.569  -2.587   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.046  -1.138   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.530  -0.867   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.538  -2.044   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.007   0.581   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.491   0.852   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.498  -0.325   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.032   6.519   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  O   UNK     0      -1.397   9.162   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.503   7.525   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.553   9.064   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.134   6.029   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.442   5.216   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.619   6.209   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.114   5.840   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.039   7.636   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.852   8.944   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.381   4.833   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   18                                             
CONECT   13   12                                                            
CONECT   14   12   15   43                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   12   19                                                  
CONECT   19   18    9   20   21                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   15   23   24   40                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   40                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   38                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   32   39                                                  
CONECT   39   38                                                            
CONECT   40   26   22   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   14                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Value	Source
14-[4-(3-Hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl 1-methyl propanedioic acid	Generator

Chemical Formula

C₃₅H₅₂O₈

Average Mass

600.7930 Da

Monoisotopic Mass

600.36622 Da

IUPAC Name

14-[4-(3-hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl 1-methyl propanedioate

Traditional Name

14-[4-(3-hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl 1-methyl propanedioate

CAS Registry Number

Not Available

SMILES

COC(=O)CC(=O)OC1CCC2(C)C(CCC3=C2CCC2(C)C(CCC32C)C(C)CC(=O)C2(O)COC(=O)C2C)C1(C)C

InChI Identifier

InChI=1S/C35H52O8/c1-20(17-26(36)35(40)19-42-30(39)21(35)2)22-11-15-34(7)24-9-10-25-31(3,4)27(43-29(38)18-28(37)41-8)13-14-32(25,5)23(24)12-16-33(22,34)6/h20-22,25,27,40H,9-19H2,1-8H3

InChI Key

DRDDUVUGNFIAJG-UHFFFAOYSA-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
Hexagonia tenuis	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cholestane-skeleton
24-hydroxysteroid
23-oxosteroid
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Steroid lactone
Bile acid, alcohol, or derivatives
Steroid ester
Oxosteroid
Steroid
Tricarboxylic acid or derivatives
1,3-dicarbonyl compound
Gamma butyrolactone
Methyl ester
Tetrahydrofuran
Tertiary alcohol
Alpha-hydroxy ketone
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.68	ChemAxon
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.2 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	160.4 m³·mol⁻¹	ChemAxon
Polarizability	66.83 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

78443949

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584052

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[4-(3-hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl propanedioate (NP0318328)

MOL for NP0318328 (1-[4-(3-hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl propanedioate)

3D MOL for NP0318328 (1-[4-(3-hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl propanedioate)

3D SDF for NP0318328 (1-[4-(3-hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl propanedioate)

3D-SDF for NP0318328 (1-[4-(3-hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl propanedioate)

PDB for NP0318328 (1-[4-(3-hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl propanedioate)

3D PDB for NP0318328 (1-[4-(3-hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl propanedioate)

SMILES for NP0318328 (1-[4-(3-hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl propanedioate)

INCHI for NP0318328 (1-[4-(3-hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl propanedioate)

Structure for NP0318328 (1-[4-(3-hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl propanedioate)

3D Structure for NP0318328 (1-[4-(3-hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl propanedioate)