NP-MRD: Showing NP-Card for 5-{[1-(5,6-dihydroxy-6-methylheptan-2-yl)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-hydroxy-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methyl-5-oxopentanimidic acid (NP0156435)

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Record Information

Version

2.0

Created at

2022-09-02 13:38:37 UTC

Updated at

2022-09-02 13:38:37 UTC

NP-MRD ID

NP0156435

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{[1-(5,6-dihydroxy-6-methylheptan-2-yl)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-hydroxy-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methyl-5-oxopentanimidic acid

Description

5-{[14-(5,6-Dihydroxy-6-methylheptan-2-yl)-4,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-N-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methyl-5-oxopentanimidic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 5-{[1-(5,6-dihydroxy-6-methylheptan-2-yl)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-hydroxy-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methyl-5-oxopentanimidic acid is found in Tricholoma pardinum. Based on a literature review very few articles have been published on 5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-4,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-N-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methyl-5-oxopentanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022215382D          

 57 61  0  0  0  0            999 V2000
    9.6808   -0.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1490   -0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4293   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2414   -1.8213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8975   -2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1778   -3.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9899   -3.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5217   -2.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3338   -2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6141   -3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0823   -4.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2702   -4.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853   -2.1616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3369   -0.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9929   -1.2405    0.0000 C   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
    7.4885   -0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -0.7448    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
    4.7793    2.7844    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    5.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    5.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    6.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033    6.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060    5.0530    0.0000 O   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
    0.7187    3.5104    0.0000 O   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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 13  5  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
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 42 53  1  0  0  0  0
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 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 30 57  1  0  0  0  0
M  END

     RDKit          3D

128132  0  0  0  0  0  0  0  0999 V2000
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   11.6483    1.3673    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820    2.4042    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    3.6071    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8545    3.7740   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0079    0.0045   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0156435

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(CC1=CC=CC=C1)N=C(O)CC(C)(O)CC(=O)OC1C(O)CC2(C)C(CCC3=C2CC(O)C2(C)C(CCC32C)C(C)CCC(O)C(C)(C)O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H71NO10/c1-27(16-19-35(49)42(4,5)54)29-20-21-45(8)30-17-18-34-41(2,3)39(33(48)24-44(34,7)31(30)23-36(50)46(29,45)9)57-38(52)26-43(6,55)25-37(51)47-32(40(53)56-10)22-28-14-12-11-13-15-28/h11-15,27,29,32-36,39,48-50,54-55H,16-26H2,1-10H3,(H,47,51)

> <INCHI_KEY>
SQNYMOOHDNIIRY-UHFFFAOYSA-N

> <FORMULA>
C46H71NO10

> <MOLECULAR_WEIGHT>
798.071

> <EXACT_MASS>
797.50779749

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
90.51504018567405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-4,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-N-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methyl-5-oxopentanimidic acid

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
5.262054473333336

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.636287034773371

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.22312759023736

> <JCHEM_PKA_STRONGEST_BASIC>
1.1548870339080317

> <JCHEM_POLAR_SURFACE_AREA>
186.33999999999997

> <JCHEM_REFRACTIVITY>
217.62200000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-4,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-N-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methyl-5-oxopentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      18.071  -0.503   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.078  -1.680   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.601  -3.129   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      19.117  -3.400   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      16.609  -4.306   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.132  -5.754   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.648  -6.026   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.641  -4.848   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.156  -5.119   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.680  -6.568   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.687  -7.745   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.171  -7.474   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      15.093  -4.035   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      14.569  -2.587   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.562  -1.409   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.053  -2.316   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.530  -0.867   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.979  -0.344   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.082  -1.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.007   0.581   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.491   0.852   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.498  -0.325   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.921   5.197   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.977   7.735   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.397   9.162   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.129   9.372   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.342  10.377   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.287  11.593   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.126  11.323   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.558   9.432   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
HETATM   57  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   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    5   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   35                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30   34                                             
CONECT   29   28                                                            
CONECT   30   28   31   57                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   28   35                                                  
CONECT   35   34   24   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   31   39   40   53                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   53                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49                                                            
CONECT   53   42   38   54   55                                             
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   30                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Value	Source
5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-4,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-N-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methyl-5-oxopentanimidate	Generator

Chemical Formula

C₄₆H₇₁NO₁₀

Average Mass

798.0710 Da

Monoisotopic Mass

797.50780 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C(CC1=CC=CC=C1)N=C(O)CC(C)(O)CC(=O)OC1C(O)CC2(C)C(CCC3=C2CC(O)C2(C)C(CCC32C)C(C)CCC(O)C(C)(C)O)C1(C)C

InChI Identifier

InChI=1S/C46H71NO10/c1-27(16-19-35(49)42(4,5)54)29-20-21-45(8)30-17-18-34-41(2,3)39(33(48)24-44(34,7)31(30)23-36(50)46(29,45)9)57-38(52)26-43(6,55)25-37(51)47-32(40(53)56-10)22-28-14-12-11-13-15-28/h11-15,27,29,32-36,39,48-50,54-55H,16-26H2,1-10H3,(H,47,51)

InChI Key

SQNYMOOHDNIIRY-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
Tricholoma pardinum	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
Tetrahydroxy bile acid, alcohol, or derivatives
25-hydroxysteroid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Hydroxysteroid
2-hydroxysteroid
12-hydroxysteroid
Phenylalanine or derivatives
Steroid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Amphetamine or derivatives
Alpha-amino acid or derivatives
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Methyl ester
Tertiary alcohol
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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

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

162815030

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{[1-(5,6-dihydroxy-6-methylheptan-2-yl)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-hydroxy-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methyl-5-oxopentanimidic acid (NP0156435)

MOL for NP0156435 (5-{[1-(5,6-dihydroxy-6-methylheptan-2-yl)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-hydroxy-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methyl-5-oxopentanimidic acid)

3D MOL for NP0156435 (5-{[1-(5,6-dihydroxy-6-methylheptan-2-yl)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-hydroxy-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methyl-5-oxopentanimidic acid)

3D SDF for NP0156435 (5-{[1-(5,6-dihydroxy-6-methylheptan-2-yl)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-hydroxy-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methyl-5-oxopentanimidic acid)

3D-SDF for NP0156435 (5-{[1-(5,6-dihydroxy-6-methylheptan-2-yl)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-hydroxy-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methyl-5-oxopentanimidic acid)

PDB for NP0156435 (5-{[1-(5,6-dihydroxy-6-methylheptan-2-yl)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-hydroxy-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methyl-5-oxopentanimidic acid)

3D PDB for NP0156435 (5-{[1-(5,6-dihydroxy-6-methylheptan-2-yl)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-hydroxy-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methyl-5-oxopentanimidic acid)

SMILES for NP0156435 (5-{[1-(5,6-dihydroxy-6-methylheptan-2-yl)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-hydroxy-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methyl-5-oxopentanimidic acid)

INCHI for NP0156435 (5-{[1-(5,6-dihydroxy-6-methylheptan-2-yl)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-hydroxy-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methyl-5-oxopentanimidic acid)

Structure for NP0156435 (5-{[1-(5,6-dihydroxy-6-methylheptan-2-yl)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-hydroxy-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methyl-5-oxopentanimidic acid)

3D Structure for NP0156435 (5-{[1-(5,6-dihydroxy-6-methylheptan-2-yl)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-hydroxy-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methyl-5-oxopentanimidic acid)