NP-MRD: Showing NP-Card for (+)-3-(E)-Coumaroylbetulin-28-yl ethyl succinate (NP0072648)

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Record Information

Version

2.0

Created at

2022-04-28 17:57:54 UTC

Updated at

2022-04-28 17:57:54 UTC

NP-MRD ID

NP0072648

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-3-(E)-Coumaroylbetulin-28-yl ethyl succinate

Description

1-Ethyl 4-[(1R,2R,5S,8R,9S,10R,13R,14S,17S,19R)-17-{[(2E)-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 butanedioate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (+)-3-(E)-Coumaroylbetulin-28-yl ethyl succinate is found in Diospyros maritima . Based on a literature review very few articles have been published on 1-ethyl 4-[(1R,2R,5S,8R,9S,10R,13R,14S,17S,19R)-17-{[(2E)-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 butanedioate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219572D          

 52 57  0  0  1  0            999 V2000
   -5.7942   -4.1160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1267   -3.6310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2130   -2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9666   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6341   -2.9599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5479   -3.7804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2153   -4.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9690   -3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0552   -3.1093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3878   -2.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4740   -1.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2277   -1.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8951   -1.9532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.6886   -6.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123   -3.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9833   -2.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
  9 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
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 14 33  1  1  0  0  0
 10 34  1  6  0  0  0
  5 35  1  1  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  1 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  2 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

116121  0  0  0  0  0  0  0  0999 V2000
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    0.5585   -2.2769   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -2.2040    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601   -2.3611   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919   -0.3982    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 55  1  0
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  1 53  1  0
  1 54  1  0
M  END


  Mrv1652304282219572D          

 52 57  0  0  1  0            999 V2000
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   -8.2277   -1.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4910   -1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6511   -3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8112   -4.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0575   -4.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9713   -5.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6387   -5.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3924   -5.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4786   -4.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5525   -6.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7226   -3.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7203   -2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2216   -2.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593   -4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142   -4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5392   -4.9006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0242   -5.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8446   -5.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6886   -6.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123   -3.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -3.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -3.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -2.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -3.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -3.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -3.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -4.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -3.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -3.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -3.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
  9 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
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 14 33  1  1  0  0  0
 10 34  1  6  0  0  0
  5 35  1  1  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  1 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  2 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072648

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)CCC(=O)OC[C@]12CC[C@H]([C@H]1[C@H]1CC[C@@H]3[C@]4(C)CC[C@H](OC(=O)\C=C\C5=CC=C(O)C=C5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C45H64O7/c1-9-50-37(47)18-19-38(48)51-28-45-25-20-32(29(2)3)40(45)33-15-16-35-42(6)23-22-36(52-39(49)17-12-30-10-13-31(46)14-11-30)41(4,5)34(42)21-24-44(35,8)43(33,7)26-27-45/h10-14,17,32-36,40,46H,2,9,15-16,18-28H2,1,3-8H3/b17-12+/t32-,33+,34-,35+,36-,40-,42+,43+,44+,45+/m0/s1

> <INCHI_KEY>
JTYJREBXUVSAHQ-PZKFEPBJSA-N

> <FORMULA>
C45H64O7

> <MOLECULAR_WEIGHT>
717.0

> <EXACT_MASS>
716.465204401

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
84.62758468244772

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl 4-[(1R,2R,5S,8R,9S,10R,13R,14S,17S,19R)-17-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-5-yl]methyl butanedioate

> <ALOGPS_LOGP>
7.54

> <JCHEM_LOGP>
9.666290888666666

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398614366561935

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9547318749588785

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
203.7941000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl 4-[(1R,2R,5S,8R,9S,10R,13R,14S,17S,19R)-17-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-5-yl]methyl butanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0     -10.816  -7.683   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.570  -6.778   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.731  -5.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.138  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.384  -5.525   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.223  -7.057   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.469  -7.962   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.875  -7.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -15.036  -5.804   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.790  -4.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.951  -3.367   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -15.358  -2.741   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.604  -3.646   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.443  -5.178   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -17.689  -6.083   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -19.096  -5.456   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -19.257  -3.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -18.011  -3.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -18.872  -1.743   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -17.434  -1.592   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -20.664  -3.299   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -21.910  -4.204   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -23.317  -3.577   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -21.749  -5.735   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -20.342  -6.362   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -20.181  -7.893   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -18.774  -8.520   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -18.613 -10.051   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -19.859 -10.956   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -21.266 -10.330   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -21.427  -8.798   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -19.698 -12.488   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -16.282  -6.709   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.545  -3.994   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.614  -4.192   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.324  -7.683   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.800  -9.148   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.340  -9.148   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.245 -10.394   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.777 -10.233   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.619 -11.801   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.236  -6.008   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.903  -6.778   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.569  -6.008   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.569  -4.468   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.235  -6.778   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.902  -6.008   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.568  -6.778   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.568  -8.318   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.234  -6.008   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.100  -6.778   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.433  -6.008   0.000  0.00  0.00           C+0
CONECT    1    2    6   38                                                  
CONECT    2    1    3   36   42                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10   35                                             
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    5   11   34                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13    9   15   33                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   13   19   20                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29                                                            
CONECT   33   14                                                            
CONECT   34   10                                                            
CONECT   35    5                                                            
CONECT   36    2   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    1   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    2   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Value	Source
1-Ethyl 4-[(1R,2R,5S,8R,9S,10R,13R,14S,17S,19R)-17-{[(2E)-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 butanedioic acid	Generator

Chemical Formula

C₄₅H₆₄O₇

Average Mass

717.0000 Da

Monoisotopic Mass

716.46520 Da

IUPAC Name

1-ethyl 4-[(1R,2R,5S,8R,9S,10R,13R,14S,17S,19R)-17-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-5-yl]methyl butanedioate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCOC(=O)CCC(=O)OC[C@]12CC[C@H]([C@H]1[C@H]1CC[C@@H]3[C@]4(C)CC[C@H](OC(=O)\C=C\C5=CC=C(O)C=C5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(C)=C

InChI Identifier

InChI=1S/C45H64O7/c1-9-50-37(47)18-19-38(48)51-28-45-25-20-32(29(2)3)40(45)33-15-16-35-42(6)23-22-36(52-39(49)17-12-30-10-13-31(46)14-11-30)41(4,5)34(42)21-24-44(35,8)43(33,7)26-27-45/h10-14,17,32-36,40,46H,2,9,15-16,18-28H2,1,3-8H3/b17-12+/t32-,33+,34-,35+,36-,40-,42+,43+,44+,45+/m0/s1

InChI Key

JTYJREBXUVSAHQ-PZKFEPBJSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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	Plant	KNApSAcK

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
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Tricarboxylic acid or derivatives
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	7.54	ALOGPS
logP	9.67	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	203.79 m³·mol⁻¹	ChemAxon
Polarizability	84.63 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

162882415

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-3-(E)-Coumaroylbetulin-28-yl ethyl succinate (NP0072648)

MOL for NP0072648 ((+)-3-(E)-Coumaroylbetulin-28-yl ethyl succinate)

3D MOL for NP0072648 ((+)-3-(E)-Coumaroylbetulin-28-yl ethyl succinate)

3D SDF for NP0072648 ((+)-3-(E)-Coumaroylbetulin-28-yl ethyl succinate)

3D-SDF for NP0072648 ((+)-3-(E)-Coumaroylbetulin-28-yl ethyl succinate)

PDB for NP0072648 ((+)-3-(E)-Coumaroylbetulin-28-yl ethyl succinate)

3D PDB for NP0072648 ((+)-3-(E)-Coumaroylbetulin-28-yl ethyl succinate)

SMILES for NP0072648 ((+)-3-(E)-Coumaroylbetulin-28-yl ethyl succinate)

INCHI for NP0072648 ((+)-3-(E)-Coumaroylbetulin-28-yl ethyl succinate)

Structure for NP0072648 ((+)-3-(E)-Coumaroylbetulin-28-yl ethyl succinate)

3D Structure for NP0072648 ((+)-3-(E)-Coumaroylbetulin-28-yl ethyl succinate)