NP-MRD: Showing NP-Card for 2-{7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-enoic acid (NP0159706)

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Record Information

Version

2.0

Created at

2022-09-02 17:30:36 UTC

Updated at

2022-09-02 17:30:36 UTC

NP-MRD ID

NP0159706

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-enoic acid

Description

2-{5-[(3-Hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl}-6-methylhept-5-enoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2-{7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-enoic acid is found in Fomitopsis pinicola. 2-{5-[(3-Hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl}-6-methylhept-5-enoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251504022D          

 44 47  0  0  0  0            999 V2000
   10.8208    4.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087    4.0971    0.0000 O   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
    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
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    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
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   -0.1486   -3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2640   -1.3314    0.0000 O   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
    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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 18 42  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
   11.0407    2.7350   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2728    1.6860    0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5849    0.7636   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8172   -0.2885    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 54  1  0
  9 55  1  0
 13 56  1  1
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 17 61  1  0
 17 62  1  0
 17 63  1  0
 22 68  1  1
 21 66  1  0
 21 67  1  0
 20 64  1  0
 20 65  1  0
 44101  1  0
 44102  1  0
 43 99  1  0
 43100  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 30 82  1  1
 29 80  1  0
 29 81  1  0
 28 78  1  0
 28 79  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
 31 83  1  1
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 36 89  1  0
 36 90  1  0
 36 91  1  0
 37 92  1  0
 37 93  1  0
 37 94  1  0
 40 95  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
M  END


  Mrv1533004251504022D          

 44 47  0  0  0  0            999 V2000
   10.8208    4.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087    4.0971    0.0000 O   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
    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
    2.3905   -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
    1.1750   -2.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -3.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -4.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486   -3.5111    0.0000 C   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
   -0.2640   -1.3314    0.0000 O   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
    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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 22 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
 29 30  1  0  0  0  0
 21 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 18 42  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159706

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O7/c1-23(2)11-10-12-24(32(40)41)25-15-19-37(8)27-13-14-28-33(3,4)29(44-31(39)22-34(5,42)21-30(38)43-9)17-18-35(28,6)26(27)16-20-36(25,37)7/h11,24-25,28-29,42H,10,12-22H2,1-9H3,(H,40,41)

> <INCHI_KEY>
SMFKZHQECCGQOH-UHFFFAOYSA-N

> <FORMULA>
C37H58O7

> <MOLECULAR_WEIGHT>
614.864

> <EXACT_MASS>
614.418254208

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
72.86427518104544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{5-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-6-methylhept-5-enoic acid

> <ALOGPS_LOGP>
6.47

> <JCHEM_LOGP>
6.704521877666666

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.520451122811362

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.851683114988963

> <JCHEM_PKA_STRONGEST_BASIC>
-3.008554678923039

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
171.65060000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-6-methylhept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      20.199   7.919   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      18.683   7.648   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      18.160   6.199   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      19.152   5.022   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      16.644   5.928   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.672   5.003   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.569   3.957   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.597   3.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.355   2.629   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.613  -4.122   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.193  -5.549   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.248  -6.765   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.829  -8.191   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.277  -6.554   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.493  -2.485   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.128   0.157   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.831   3.743   0.000  0.00  0.00           C+0
HETATM   44  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                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   42                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   22                                             
CONECT   17   16                                                            
CONECT   18   16   19   42                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   16   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   30                                             
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   21   25   31                                             
CONECT   31   30                                                            
CONECT   32   27   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   32   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   18   13   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
2-{5-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl}-6-methylhept-5-enoate	Generator
2-{5-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-6-methylhept-5-enoate	Generator

Chemical Formula

C₃₇H₅₈O₇

Average Mass

614.8640 Da

Monoisotopic Mass

614.41825 Da

IUPAC Name

2-{5-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-6-methylhept-5-enoic acid

Traditional Name

2-{5-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-6-methylhept-5-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C37H58O7/c1-23(2)11-10-12-24(32(40)41)25-15-19-37(8)27-13-14-28-33(3,4)29(44-31(39)22-34(5,42)21-30(38)43-9)17-18-35(28,6)26(27)16-20-36(25,37)7/h11,24-25,28-29,42H,10,12-22H2,1-9H3,(H,40,41)

InChI Key

SMFKZHQECCGQOH-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
Fomitopsis pinicola	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
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
Steroid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acid methyl ester
Fatty acyl
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
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	6.47	ALOGPS
logP	6.7	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.85	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	171.65 m³·mol⁻¹	ChemAxon
Polarizability	72.86 Å³	ChemAxon
Number of Rings	4	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 2-{7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-enoic acid (NP0159706)

MOL for NP0159706 (2-{7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-enoic acid)

3D MOL for NP0159706 (2-{7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-enoic acid)

3D SDF for NP0159706 (2-{7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-enoic acid)

3D-SDF for NP0159706 (2-{7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-enoic acid)

PDB for NP0159706 (2-{7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-enoic acid)

3D PDB for NP0159706 (2-{7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-enoic acid)

SMILES for NP0159706 (2-{7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-enoic acid)

INCHI for NP0159706 (2-{7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-enoic acid)

Structure for NP0159706 (2-{7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-enoic acid)

3D Structure for NP0159706 (2-{7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-enoic acid)