NP-MRD: Showing NP-Card for (9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl hexadecanoate (NP0212927)

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Record Information

Version

2.0

Created at

2022-09-05 11:44:39 UTC

Updated at

2022-09-05 11:44:39 UTC

NP-MRD ID

NP0212927

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(17-{[3-(4-Hydroxy-3-methoxyphenyl)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 hexadecanoate belongs to the class of organic compounds known as triterpenoids. (9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl hexadecanoate is found in Diospyros maritima. These are terpene molecules containing six isoprene units (17-{[3-(4-hydroxy-3-methoxyphenyl)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 hexadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191518452D          

 62 67  0  0  0  0            999 V2000
    6.0315  -14.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460  -15.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4605  -14.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1749  -15.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8894  -14.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6039  -15.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3184  -14.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0328  -15.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7473  -14.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4618  -15.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1762  -14.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8907  -15.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052  -14.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3197  -15.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0341  -14.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7486  -15.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7486  -15.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4631  -14.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7342  -14.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8205  -15.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5742  -15.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4879  -14.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2416  -15.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9953  -15.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0815  -16.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8352  -16.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4164  -15.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2563  -16.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9237  -15.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6774  -16.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3448  -15.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1848  -16.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9384  -17.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5173  -17.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6036  -18.1824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9361  -18.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7636  -17.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4141  -16.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0075  -17.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6604  -16.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9929  -16.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1530  -15.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9869  -16.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7894  -12.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4539  -11.9500    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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  2  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  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 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
 32 33  1  0  0  0  0
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M  END

     RDKit          3D

150155  0  0  0  0  0  0  0  0999 V2000
    1.9777    0.6511   -4.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    1.2129   -3.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    1.2505   -4.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    1.8062   -2.6263 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3198    1.9547   -2.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    0.7197   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    0.5630   -0.6141 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2363    1.2918    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    0.6006    1.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3160    1.8351    3.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    0.0383    3.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -0.0907    2.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276   -0.9245    2.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1804   -1.0704    1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7244    0.2520    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9537   -0.7221   -0.6385 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.0597   -1.8238    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4371   -1.9347    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2508   -0.7088    0.8400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5276   -0.7364    1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432   -2.0114    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3735   -0.8584    3.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4297    0.3951    1.1949 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.4368    1.6643    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4990    0.5748    0.9015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1048    0.9624    2.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8866    0.6280   -3.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2495    0.9040   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0212927

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C56H88O6/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-49(58)61-39-56-35-30-42(40(2)3)51(56)43-26-28-47-53(6)33-32-48(62-50(59)29-25-41-24-27-44(57)45(38-41)60-9)52(4,5)46(53)31-34-55(47,8)54(43,7)36-37-56/h24-25,27,29,38,42-43,46-48,51,57H,2,10-23,26,28,30-37,39H2,1,3-9H3

> <INCHI_KEY>
TZXRTTWGCVMRTH-UHFFFAOYSA-N

> <FORMULA>
C56H88O6

> <MOLECULAR_WEIGHT>
857.314

> <EXACT_MASS>
856.658090554

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
108.39071834262938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(17-{[3-(4-hydroxy-3-methoxyphenyl)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 hexadecanoate

> <ALOGPS_LOGP>
10.20

> <JCHEM_LOGP>
15.660983357333333

> <ALOGPS_LOGS>
-7.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867760967425838

> <JCHEM_PKA_STRONGEST_BASIC>
-4.885717243781902

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
254.2862

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(17-{[3-(4-hydroxy-3-methoxyphenyl)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 hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      11.259 -27.329   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.593 -28.099   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.926 -27.329   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.260 -28.099   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.594 -27.329   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.927 -28.099   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.261 -27.329   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.595 -28.099   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.928 -27.329   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.262 -28.099   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.596 -27.329   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.929 -28.099   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.263 -27.329   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.597 -28.099   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.930 -27.329   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.264 -28.099   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      31.264 -29.639   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      32.598 -27.329   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      33.931 -28.099   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.265 -27.329   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.019 -26.424   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.495 -24.959   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.035 -24.959   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.511 -26.424   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.918 -27.050   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.164 -26.145   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.571 -26.772   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      40.732 -28.303   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      42.138 -28.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      41.977 -27.398   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      43.384 -28.024   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      44.791 -28.651   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      44.952 -30.182   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      46.359 -30.809   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      47.605 -29.903   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      47.444 -28.372   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      49.012 -30.530   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      50.258 -29.625   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      51.664 -30.251   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      52.910 -29.346   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      54.317 -29.972   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      54.478 -31.504   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      55.885 -32.130   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      53.232 -32.409   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      53.393 -33.941   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      52.147 -34.846   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      51.825 -31.783   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      43.706 -31.087   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      44.814 -32.157   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      42.845 -32.364   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      42.299 -30.461   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      41.054 -31.366   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      39.647 -30.740   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      39.486 -29.208   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      38.240 -30.114   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      38.079 -28.582   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      37.309 -29.916   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      36.833 -29.487   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      35.426 -28.861   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      36.940 -23.714   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      38.472 -23.874   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      36.314 -22.307   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24   59                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   60                                                  
CONECT   24   23   20   25                                                  
CONECT   25   24   26   56                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   54                                                  
CONECT   29   28   30   31   51                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   48                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   39                                                       
CONECT   48   33   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   29   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   28   55   56                                             
CONECT   55   54                                                            
CONECT   56   54   25   57   58                                             
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   20                                                       
CONECT   60   23   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

View in JSmol

Synonyms

Value	Source
(17-{[3-(4-hydroxy-3-methoxyphenyl)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 hexadecanoic acid	Generator
(17-{[3-(4-hydroxy-3-methoxyphenyl)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 hexadecanoic acid	Generator

Chemical Formula

C₅₆H₈₈O₆

Average Mass

857.3140 Da

Monoisotopic Mass

856.65809 Da

IUPAC Name

(17-{[3-(4-hydroxy-3-methoxyphenyl)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 hexadecanoate

Traditional Name

(17-{[3-(4-hydroxy-3-methoxyphenyl)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 hexadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C56H88O6/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-49(58)61-39-56-35-30-42(40(2)3)51(56)43-26-28-47-53(6)33-32-48(62-50(59)29-25-41-24-27-44(57)45(38-41)60-9)52(4,5)46(53)31-34-55(47,8)54(43,7)36-37-56/h24-25,27,29,38,42-43,46-48,51,57H,2,10-23,26,28,30-37,39H2,1,3-9H3

InChI Key

TZXRTTWGCVMRTH-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
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	10.2	ALOGPS
logP	15.66	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	254.29 m³·mol⁻¹	ChemAxon
Polarizability	108.39 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

85254794

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl hexadecanoate (NP0212927)

MOL for NP0212927 ((9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl hexadecanoate)

3D MOL for NP0212927 ((9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl hexadecanoate)

3D SDF for NP0212927 ((9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl hexadecanoate)

3D-SDF for NP0212927 ((9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl hexadecanoate)

PDB for NP0212927 ((9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl hexadecanoate)

3D PDB for NP0212927 ((9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl hexadecanoate)

SMILES for NP0212927 ((9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl hexadecanoate)

INCHI for NP0212927 ((9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl hexadecanoate)

Structure for NP0212927 ((9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl hexadecanoate)

3D Structure for NP0212927 ((9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl hexadecanoate)