NP-MRD: Showing NP-Card for 4-ethyl 1-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl 2-hydroxybutanedioate (NP0292467)

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Record Information

Version

2.0

Created at

2022-09-10 00:00:42 UTC

Updated at

2022-09-10 00:00:42 UTC

NP-MRD ID

NP0292467

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-ethyl 1-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl 2-hydroxybutanedioate

Description

4-Ethyl 1-(17-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-5-yl)methyl 2-hydroxybutanedioate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4-ethyl 1-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl 2-hydroxybutanedioate is found in Diospyros maritima. 4-Ethyl 1-(17-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-5-yl)methyl 2-hydroxybutanedioate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231519522D          

 53 58  0  0  0  0            999 V2000
    2.4110   -8.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -8.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400   -8.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545   -8.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545   -7.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -8.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9834   -8.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9834   -7.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6979   -8.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6979   -9.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4123   -8.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1268   -8.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8413   -8.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1738   -7.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4288   -6.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2538   -6.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5087   -7.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2624   -7.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9298   -7.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6835   -7.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7698   -8.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5234   -8.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4372   -8.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1909   -8.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9445   -8.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0308   -9.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7845   -9.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4519   -9.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3657   -8.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2056   -9.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8730   -9.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6267   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2941   -9.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0478   -9.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1340  -10.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8877  -10.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666  -10.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7129  -10.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3633  -10.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9568  -10.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9020  -10.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097   -9.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9422  -10.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1885   -9.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1023   -9.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4349   -9.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3486   -8.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9361   -9.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6812   -9.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275   -8.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7387   -6.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5592   -6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4032   -5.4230    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 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
 13 17  1  0  0  0  0
 17 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  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 28  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 21 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 18 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 13 50  1  0  0  0  0
 16 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END

     RDKit          3D

117122  0  0  0  0  0  0  0  0999 V2000
    4.2262   -1.4950   -4.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705   -0.8217   -3.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2715    1.9517    2.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6841    0.0059    2.2874 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.8141   -1.9709    2.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1989   -0.2975    1.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3128   -0.9539    2.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5245   -1.8712    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2121    1.0423    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 55  1  0
M  END


  Mrv1533004231519522D          

 53 58  0  0  0  0            999 V2000
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   15.4519   -9.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3657   -8.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7387   -6.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5592   -6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4032   -5.4230    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 21 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 18 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 13 50  1  0  0  0  0
 16 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292467

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)CC(O)C(=O)OCC12CCC(C1C1CCC3C4(C)CCC(OC(=O)C=CC5=CC=C(O)C=C5)C(C)(C)C4CCC3(C)C1(C)CC2)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C45H64O8/c1-9-51-38(49)26-33(47)40(50)52-27-45-23-18-31(28(2)3)39(45)32-15-16-35-42(6)21-20-36(53-37(48)17-12-29-10-13-30(46)14-11-29)41(4,5)34(42)19-22-44(35,8)43(32,7)24-25-45/h10-14,17,31-36,39,46-47H,2,9,15-16,18-27H2,1,3-8H3

> <INCHI_KEY>
JQPRYSSYMOFCLC-UHFFFAOYSA-N

> <FORMULA>
C45H64O8

> <MOLECULAR_WEIGHT>
732.999

> <EXACT_MASS>
732.460119021

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
85.9158480207374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethyl 1-(17-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-5-yl)methyl 2-hydroxybutanedioate

> <ALOGPS_LOGP>
6.85

> <JCHEM_LOGP>
8.951132427999998

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.44284669630963

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398221949234713

> <JCHEM_PKA_STRONGEST_BASIC>
-3.917470498373093

> <JCHEM_POLAR_SURFACE_AREA>
119.36

> <JCHEM_REFRACTIVITY>
205.13230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethyl 1-(17-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-5-yl)methyl 2-hydroxybutanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       4.501 -15.915   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.834 -15.145   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.168 -15.915   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.502 -15.145   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.502 -13.605   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.835 -15.915   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.169 -15.145   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.169 -13.605   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.503 -15.915   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.503 -17.455   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      13.836 -15.145   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.170 -15.915   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.504 -15.145   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.258 -14.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.734 -12.776   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.274 -12.776   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.750 -14.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.156 -14.867   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.402 -13.961   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.809 -14.588   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.970 -16.119   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.377 -16.746   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.216 -15.214   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.623 -15.841   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.030 -16.467   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.191 -17.999   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      27.598 -18.625   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      28.844 -17.720   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      28.683 -16.188   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      30.250 -18.346   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.496 -17.441   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.903 -18.067   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.149 -17.162   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.556 -17.788   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.717 -19.320   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      37.124 -19.946   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      34.471 -20.225   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.064 -19.599   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.945 -18.904   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.053 -19.973   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.084 -20.180   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.538 -18.277   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.292 -19.183   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.885 -18.556   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.724 -17.025   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.478 -17.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.317 -16.398   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.547 -17.732   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.072 -17.303   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.665 -16.677   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.179 -11.530   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.710 -11.691   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.553 -10.123   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17   50                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   51                                                  
CONECT   17   16   13   18                                                  
CONECT   18   17   19   47                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   45                                                  
CONECT   22   21   23   24   42                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   32                                                       
CONECT   39   26   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   22   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   21   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   18   48   49                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   13                                                       
CONECT   51   16   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Value	Source
4-Ethyl 1-(17-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicosan-5-yl)methyl 2-hydroxybutanedioic acid	Generator
4-Ethyl 1-(17-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-5-yl)methyl 2-hydroxybutanedioic acid	Generator

Chemical Formula

C₄₅H₆₄O₈

Average Mass

732.9990 Da

Monoisotopic Mass

732.46012 Da

IUPAC Name

4-ethyl 1-(17-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-5-yl)methyl 2-hydroxybutanedioate

Traditional Name

4-ethyl 1-(17-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-5-yl)methyl 2-hydroxybutanedioate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CC(O)C(=O)OCC12CCC(C1C1CCC3C4(C)CCC(OC(=O)C=CC5=CC=C(O)C=C5)C(C)(C)C4CCC3(C)C1(C)CC2)C(C)=C

InChI Identifier

InChI=1S/C45H64O8/c1-9-51-38(49)26-33(47)40(50)52-27-45-23-18-31(28(2)3)39(45)32-15-16-35-42(6)21-20-36(53-37(48)17-12-29-10-13-30(46)14-11-29)41(4,5)34(42)19-22-44(35,8)43(32,7)24-25-45/h10-14,17,31-36,39,46-47H,2,9,15-16,18-27H2,1,3-8H3

InChI Key

JQPRYSSYMOFCLC-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
Diospyros maritima	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
Steroid
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
Tricarboxylic acid or derivatives
Styrene
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Hydroxy acid
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
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
logP	6.85	ALOGPS
logP	8.95	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	205.13 m³·mol⁻¹	ChemAxon
Polarizability	85.92 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

85262715

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-ethyl 1-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl 2-hydroxybutanedioate (NP0292467)

MOL for NP0292467 (4-ethyl 1-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl 2-hydroxybutanedioate)

3D MOL for NP0292467 (4-ethyl 1-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl 2-hydroxybutanedioate)

3D SDF for NP0292467 (4-ethyl 1-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl 2-hydroxybutanedioate)

3D-SDF for NP0292467 (4-ethyl 1-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl 2-hydroxybutanedioate)

PDB for NP0292467 (4-ethyl 1-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl 2-hydroxybutanedioate)

3D PDB for NP0292467 (4-ethyl 1-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl 2-hydroxybutanedioate)

SMILES for NP0292467 (4-ethyl 1-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl 2-hydroxybutanedioate)

INCHI for NP0292467 (4-ethyl 1-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl 2-hydroxybutanedioate)

Structure for NP0292467 (4-ethyl 1-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl 2-hydroxybutanedioate)

3D Structure for NP0292467 (4-ethyl 1-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl 2-hydroxybutanedioate)