NP-MRD: Showing NP-Card for methyl 2-methyl-4-oxo-6-{4,7,11-trihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl}heptanoate (NP0211771)

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Record Information

Version

2.0

Created at

2022-09-05 10:11:37 UTC

Updated at

2022-09-05 10:11:37 UTC

NP-MRD ID

NP0211771

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-methyl-4-oxo-6-{4,7,11-trihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl}heptanoate

Description

Methyl 2-methyl-4-oxo-6-{5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl}heptanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Methyl 2-methyl-4-oxo-6-{5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl}heptanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201501452D          

 39 42  0  0  0  0            999 V2000
   -1.2718   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -8.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -9.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -7.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -9.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -9.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0395   -7.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9776   -8.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7945   -8.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1706   -8.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9157   -9.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8538  -10.4169    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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 13 25  1  0  0  0  0
 17 25  1  0  0  0  0
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 20 27  1  0  0  0  0
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 27 29  1  0  0  0  0
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 31 33  1  0  0  0  0
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 33 35  1  0  0  0  0
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 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
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    6.6818    2.2765    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079    0.1697    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4587   -0.1249    0.5462 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4098    1.3882    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -0.6717    0.4521 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201501452D          

 39 42  0  0  0  0            999 V2000
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    2.3006   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -7.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3372   -9.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5567   -9.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116   -8.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596   -7.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145   -6.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -7.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006   -7.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -8.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -8.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186   -8.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735   -7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6805   -7.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2325   -7.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0395   -7.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9776   -8.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7945   -8.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0064   -9.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -8.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9157   -9.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087   -9.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8538  -10.4169    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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 13 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 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  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211771

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(C)CC(=O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3O

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O8/c1-15(11-17(32)12-16(2)27(38)39-8)18-13-22(35)31(7)23-19(33)14-20-28(3,4)21(34)9-10-29(20,5)24(23)25(36)26(37)30(18,31)6/h15-16,18-21,26,33-34,37H,9-14H2,1-8H3

> <INCHI_KEY>
QIZQYDGATDXOSJ-UHFFFAOYSA-N

> <FORMULA>
C31H46O8

> <MOLECULAR_WEIGHT>
546.701

> <EXACT_MASS>
546.319268441

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.57408451022275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-methyl-4-oxo-6-{5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoate

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.734117499666665

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.525453729174671

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.8941039407398

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8070047963590737

> <JCHEM_POLAR_SURFACE_AREA>
138.20000000000002

> <JCHEM_REFRACTIVITY>
145.03660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-methyl-4-oxo-6-{5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -2.374 -16.638   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.040 -15.868   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.293 -16.638   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.293 -18.178   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.627 -15.868   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.627 -14.328   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.961 -16.638   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.294 -15.868   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.294 -14.328   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.628 -16.638   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.962 -15.868   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.962 -14.328   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.295 -16.638   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.456 -18.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.963 -18.490   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.589 -19.897   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.733 -17.156   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.638 -18.402   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.239 -16.836   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.715 -15.371   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.685 -14.227   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.160 -12.762   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.178 -14.547   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.148 -13.403   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.702 -16.012   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.558 -14.981   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.221 -15.051   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.191 -13.907   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.697 -13.586   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.204 -13.266   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.234 -14.411   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.740 -14.091   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.758 -15.875   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.283 -16.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.812 -17.414   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.252 -16.196   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.776 -17.660   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.270 -17.980   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.794 -19.445   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   25                                             
CONECT   18   17                                                            
CONECT   19   17   20   38                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   13   17   26                                             
CONECT   26   25                                                            
CONECT   27   20   28   29   36                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   27   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   19   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-methyl-4-oxo-6-{5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl}heptanoic acid	Generator
Methyl 2-methyl-4-oxo-6-{5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid	Generator

Chemical Formula

C₃₁H₄₆O₈

Average Mass

546.7010 Da

Monoisotopic Mass

546.31927 Da

IUPAC Name

methyl 2-methyl-4-oxo-6-{5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoate

Traditional Name

methyl 2-methyl-4-oxo-6-{5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)CC(=O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3O

InChI Identifier

InChI=1S/C31H46O8/c1-15(11-17(32)12-16(2)27(38)39-8)18-13-22(35)31(7)23-19(33)14-20-28(3,4)21(34)9-10-29(20,5)24(23)25(36)26(37)30(18,31)6/h15-16,18-21,26,33-34,37H,9-14H2,1-8H3

InChI Key

QIZQYDGATDXOSJ-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

Not Available

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
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Bile acid, alcohol, or derivatives
3-hydroxysteroid
7-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
Oxosteroid
15-oxosteroid
11-oxosteroid
Steroid
Gamma-keto acid
Cyclohexenone
Keto acid
Cyclic alcohol
Methyl ester
Secondary alcohol
Carboxylic acid ester
Ketone
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
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	2.78	ALOGPS
logP	2.73	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.89	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.04 m³·mol⁻¹	ChemAxon
Polarizability	59.57 Å³	ChemAxon
Number of Rings	4	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

73816116

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-methyl-4-oxo-6-{4,7,11-trihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl}heptanoate (NP0211771)

MOL for NP0211771 (methyl 2-methyl-4-oxo-6-{4,7,11-trihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl}heptanoate)

3D MOL for NP0211771 (methyl 2-methyl-4-oxo-6-{4,7,11-trihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl}heptanoate)

3D SDF for NP0211771 (methyl 2-methyl-4-oxo-6-{4,7,11-trihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl}heptanoate)

3D-SDF for NP0211771 (methyl 2-methyl-4-oxo-6-{4,7,11-trihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl}heptanoate)

PDB for NP0211771 (methyl 2-methyl-4-oxo-6-{4,7,11-trihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl}heptanoate)

3D PDB for NP0211771 (methyl 2-methyl-4-oxo-6-{4,7,11-trihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl}heptanoate)

SMILES for NP0211771 (methyl 2-methyl-4-oxo-6-{4,7,11-trihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl}heptanoate)

INCHI for NP0211771 (methyl 2-methyl-4-oxo-6-{4,7,11-trihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl}heptanoate)

Structure for NP0211771 (methyl 2-methyl-4-oxo-6-{4,7,11-trihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl}heptanoate)

3D Structure for NP0211771 (methyl 2-methyl-4-oxo-6-{4,7,11-trihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl}heptanoate)