NP-MRD: Showing NP-Card for 5-({8,11-dihydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-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 (NP0148238)

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Record Information

Version

2.0

Created at

2022-09-02 03:57:44 UTC

Updated at

2022-09-02 03:57:44 UTC

NP-MRD ID

NP0148238

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-({8,11-dihydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-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-({4,16-Dihydroxy-14-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-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-({8,11-dihydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-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 saponaceum. 5-({4,16-Dihydroxy-14-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-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 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201505362D          

 58 63  0  0  0  0            999 V2000
   12.6966    3.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1647    3.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3526    3.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0723    2.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8208    4.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1011    5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9132    5.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1935    5.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0056    6.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5375    5.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2572    4.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4450    4.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087    4.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7284    3.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2602    2.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9163    3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4119    2.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -2.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108   -2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -3.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311    1.7419    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
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 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
 33 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 50 51  1  0  0  0  0
 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
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 30 56  1  0  0  0  0
 24 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END

     RDKit          3D

127132  0  0  0  0  0  0  0  0999 V2000
  -12.4055   -0.3841    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2718   -0.2357    0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7989   -1.1484   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0411   -1.3276   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2048   -0.5973   -2.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3434   -0.7861   -3.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3226   -1.6756   -3.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1762   -2.3981   -1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0353   -2.2154   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6571    0.1449    0.9834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0290    1.4173    1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5520    2.3852    0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891    1.5549    1.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848    3.0301    1.9521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1335    3.5550    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3755    3.7678    2.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388    3.1401    2.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506    2.4747    2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291    3.2464    1.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7030    1.1163    2.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7035   -1.5988   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269   -1.8017   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0183   -0.9127   -0.9950 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201505362D          

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 56 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148238

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(CC1=CC=CC=C1)NC(=O)CC(C)(O)CC(=O)OC1C(O)CC2(C)C(CCC3=C2CC(O)C2(C)C(CCC32C)C2CCC(OC2O)C(C)(C)O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H69NO11/c1-41(2)33-17-16-29-30(22-34(49)46(8)28(19-20-45(29,46)7)27-15-18-35(42(3,4)54)57-39(27)52)44(33,6)23-32(48)38(41)58-37(51)25-43(5,55)24-36(50)47-31(40(53)56-9)21-26-13-11-10-12-14-26/h10-14,27-28,31-35,38-39,48-49,52,54-55H,15-25H2,1-9H3,(H,47,50)

> <INCHI_KEY>
ZEGGEDOMPWZJBY-UHFFFAOYSA-N

> <FORMULA>
C46H69NO11

> <MOLECULAR_WEIGHT>
812.054

> <EXACT_MASS>
811.487062046

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
92.20682870584852

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,16-dihydroxy-14-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl 3-hydroxy-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-3-methylbutanoate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.7668543573333353

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.51858776315192

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.918579901960223

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2901167721156376

> <JCHEM_POLAR_SURFACE_AREA>
192.07999999999996

> <JCHEM_REFRACTIVITY>
216.52700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,16-dihydroxy-14-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl 3-hydroxy-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-3-methylbutanoate

> <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      23.700   5.835   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      22.708   7.013   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      21.192   6.742   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      20.668   5.293   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      20.199   7.919   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.722   9.367   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.238   9.638   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.761  11.087   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.277  11.358   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.270  10.181   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.747   8.732   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.231   8.461   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      18.683   7.648   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      18.160   6.199   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.152   5.022   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.644   5.928   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.672   5.003   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.569   3.957   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.597   3.032   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.512  -1.585   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.932  -2.940   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.355   2.629   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.613  -4.122   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.088  -3.912   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.493  -2.485   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.128   0.157   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.858  -5.127   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.803  -6.343   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.073  -4.182   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.358  -6.073   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.831   3.743   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.191   3.252   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   56                                                  
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   56                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   43                                                  
CONECT   34   33   28   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40   43                                             
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   33   38   44                                             
CONECT   44   43                                                            
CONECT   45   40   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   52                                                  
CONECT   49   48   50                                                       
CONECT   50   49   45   51                                                  
CONECT   51   50                                                            
CONECT   52   48   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52                                                            
CONECT   56   30   24   57   58                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Value	Source
5-({4,16-dihydroxy-14-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-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
5-({4,16-dihydroxy-14-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-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-oxopentanimidate	Generator

Chemical Formula

C₄₆H₆₉NO₁₁

Average Mass

812.0540 Da

Monoisotopic Mass

811.48706 Da

IUPAC Name

4,16-dihydroxy-14-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl 3-hydroxy-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C(CC1=CC=CC=C1)NC(=O)CC(C)(O)CC(=O)OC1C(O)CC2(C)C(CCC3=C2CC(O)C2(C)C(CCC32C)C2CCC(OC2O)C(C)(C)O)C1(C)C

InChI Identifier

InChI=1S/C46H69NO11/c1-41(2)33-17-16-29-30(22-34(49)46(8)28(19-20-45(29,46)7)27-15-18-35(42(3,4)54)57-39(27)52)44(33,6)23-32(48)38(41)58-37(51)25-43(5,55)24-36(50)47-31(40(53)56-9)21-26-13-11-10-12-14-26/h10-14,27-28,31-35,38-39,48-49,52,54-55H,15-25H2,1-9H3,(H,47,50)

InChI Key

ZEGGEDOMPWZJBY-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 saponaceum	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
Steroid ester
12-hydroxysteroid
2-hydroxysteroid
Hydroxysteroid
Steroid
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Amphetamine or derivatives
Alpha-amino acid or derivatives
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Oxane
Cyclic alcohol
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Hemiacetal
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Carbonyl group
Organooxygen compound
Organonitrogen compound
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	4.05	ALOGPS
logP	3.77	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-0.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.08 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	216.53 m³·mol⁻¹	ChemAxon
Polarizability	92.21 Å³	ChemAxon
Number of Rings	6	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-({8,11-dihydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-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 (NP0148238)

MOL for NP0148238 (5-({8,11-dihydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-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 NP0148238 (5-({8,11-dihydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-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 NP0148238 (5-({8,11-dihydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-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 NP0148238 (5-({8,11-dihydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-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 NP0148238 (5-({8,11-dihydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-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 NP0148238 (5-({8,11-dihydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-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 NP0148238 (5-({8,11-dihydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-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 NP0148238 (5-({8,11-dihydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-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 NP0148238 (5-({8,11-dihydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-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 NP0148238 (5-({8,11-dihydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-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)