NP-MRD: Showing NP-Card for 3-[(8z)-heptadec-8-en-1-yl]-4-{2-[(8z)-heptadec-8-en-1-yl]-4,6-dihydroxyphenyl}-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione (NP0330178)

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Record Information

Version

1.0

Created at

2022-09-12 15:16:39 UTC

Updated at

2022-09-12 15:16:39 UTC

NP-MRD ID

NP0330178

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(8z)-heptadec-8-en-1-yl]-4-{2-[(8z)-heptadec-8-en-1-yl]-4,6-dihydroxyphenyl}-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione

Description

Belamcandaquinone I belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 3-[(8z)-heptadec-8-en-1-yl]-4-{2-[(8z)-heptadec-8-en-1-yl]-4,6-dihydroxyphenyl}-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione is found in Ardisia gigantifolia. Based on a literature review very few articles have been published on Belamcandaquinone I.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122217162D          

 52 53  0  0  0  0            999 V2000
   -2.1434   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    6.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 O   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  2  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 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
 30 31  1  0  0  0  0
 31 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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 19 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 18 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END


  Mrv1652309122217162D          

 52 53  0  0  0  0            999 V2000
   -2.1434   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    6.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 O   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  2  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 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
 30 31  1  0  0  0  0
 31 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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 19 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 18 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0330178

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC1=CC(O)=CC(O)=C1C1=C(CCCCCCC\C=C/CCCCCCCC)C(=O)C(=O)C(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-36-40(48)37-42(49)43(39)44-41(47(52)46(51)38(3)45(44)50)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,36-37,48-50H,4-17,22-35H2,1-3H3/b20-18-,21-19-

> <INCHI_KEY>
XARMGNPNVPQLHQ-AUYXYSRISA-N

> <FORMULA>
C47H74O5

> <MOLECULAR_WEIGHT>
719.104

> <EXACT_MASS>
718.553625483

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
88.5193567235215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(8Z)-heptadec-8-en-1-yl]-4-{2-[(8Z)-heptadec-8-en-1-yl]-4,6-dihydroxyphenyl}-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione

> <JCHEM_LOGP>
16.373289616666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.625244079280465

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.82956763415757

> <JCHEM_PKA_STRONGEST_BASIC>
-6.077320099196995

> <JCHEM_POLAR_SURFACE_AREA>
94.82999999999998

> <JCHEM_REFRACTIVITY>
224.63070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(8Z)-heptadec-8-en-1-yl]-4-{2-[(8Z)-heptadec-8-en-1-yl]-4,6-dihydroxyphenyl}-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  30.030   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  28.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  27.720   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  26.180   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  25.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  21.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336  20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336  19.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002  18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002  16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.627  12.957   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.000  12.320   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.670  10.010   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.338  10.010   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.336  10.010   0.000  0.00  0.00           O+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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   51                                                  
CONECT   19   18   20   45                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   20   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   19   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   18   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₄O₅

Average Mass

719.1040 Da

Monoisotopic Mass

718.55363 Da

IUPAC Name

3-[(8Z)-heptadec-8-en-1-yl]-4-{2-[(8Z)-heptadec-8-en-1-yl]-4,6-dihydroxyphenyl}-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione

Traditional Name

3-[(8Z)-heptadec-8-en-1-yl]-4-{2-[(8Z)-heptadec-8-en-1-yl]-4,6-dihydroxyphenyl}-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CCCCCCCC1=CC(O)=CC(O)=C1C1=C(CCCCCCC\C=C/CCCCCCCC)C(=O)C(=O)C(C)=C1O

InChI Identifier

InChI=1S/C47H74O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-36-40(48)37-42(49)43(39)44-41(47(52)46(51)38(3)45(44)50)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,36-37,48-50H,4-17,22-35H2,1-3H3/b20-18-,21-19-

InChI Key

XARMGNPNVPQLHQ-AUYXYSRISA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ardisia gigantifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

O-benzoquinone
Quinone
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Cyclic ketone
Enol
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	16.37	ChemAxon
pKa (Strongest Acidic)	4.83	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	224.63 m³·mol⁻¹	ChemAxon
Polarizability	88.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

44138867

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(8z)-heptadec-8-en-1-yl]-4-{2-[(8z)-heptadec-8-en-1-yl]-4,6-dihydroxyphenyl}-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione (NP0330178)

MOL for NP0330178 (3-[(8z)-heptadec-8-en-1-yl]-4-{2-[(8z)-heptadec-8-en-1-yl]-4,6-dihydroxyphenyl}-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione)

3D MOL for NP0330178 (3-[(8z)-heptadec-8-en-1-yl]-4-{2-[(8z)-heptadec-8-en-1-yl]-4,6-dihydroxyphenyl}-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione)

3D SDF for NP0330178 (3-[(8z)-heptadec-8-en-1-yl]-4-{2-[(8z)-heptadec-8-en-1-yl]-4,6-dihydroxyphenyl}-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione)

3D-SDF for NP0330178 (3-[(8z)-heptadec-8-en-1-yl]-4-{2-[(8z)-heptadec-8-en-1-yl]-4,6-dihydroxyphenyl}-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione)

PDB for NP0330178 (3-[(8z)-heptadec-8-en-1-yl]-4-{2-[(8z)-heptadec-8-en-1-yl]-4,6-dihydroxyphenyl}-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione)

3D PDB for NP0330178 (3-[(8z)-heptadec-8-en-1-yl]-4-{2-[(8z)-heptadec-8-en-1-yl]-4,6-dihydroxyphenyl}-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione)

SMILES for NP0330178 (3-[(8z)-heptadec-8-en-1-yl]-4-{2-[(8z)-heptadec-8-en-1-yl]-4,6-dihydroxyphenyl}-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione)

INCHI for NP0330178 (3-[(8z)-heptadec-8-en-1-yl]-4-{2-[(8z)-heptadec-8-en-1-yl]-4,6-dihydroxyphenyl}-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione)

Structure for NP0330178 (3-[(8z)-heptadec-8-en-1-yl]-4-{2-[(8z)-heptadec-8-en-1-yl]-4,6-dihydroxyphenyl}-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione)

3D Structure for NP0330178 (3-[(8z)-heptadec-8-en-1-yl]-4-{2-[(8z)-heptadec-8-en-1-yl]-4,6-dihydroxyphenyl}-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione)