NP-MRD: Showing NP-Card for 24-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6-isopropyl-12-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione (NP0203667)

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Record Information

Version

2.0

Created at

2022-09-04 23:11:07 UTC

Updated at

2022-09-04 23:11:07 UTC

NP-MRD ID

NP0203667

Secondary Accession Numbers

None

Natural Product Identification

Common Name

24-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6-isopropyl-12-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione

Description

24-Ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-12-methyl-6-(propan-2-yl)octacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]Nonacosa-1,3,5,7,10,12,14(29),16(28),17,19,22,24,26-tridecaene-9,21-dione belongs to the class of organic compounds known as perylenequinones. These are heterocyclic compounds characterized by two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-bonds. 24-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6-isopropyl-12-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione is found in Blepharisma japonicum. 24-Ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-12-methyl-6-(propan-2-yl)octacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]Nonacosa-1,3,5,7,10,12,14(29),16(28),17,19,22,24,26-tridecaene-9,21-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191516122D          

 52 60  0  0  0  0            999 V2000
    3.1125    3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    2.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    2.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    0.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433    1.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513   -0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087    0.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669   -1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854   -2.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 24 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 30 71  1  0
 45 77  1  1
 47 78  1  0
 48 79  1  0
 50 80  1  0
 51 81  1  0
 52 82  1  0
 40 76  1  0
 38 73  1  0
 38 74  1  0
 38 75  1  0
 36 72  1  0
 14 61  1  0
 12 60  1  0
 11 59  1  0
M  END


  Mrv1533004191516122D          

 52 60  0  0  0  0            999 V2000
    3.1125    3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    2.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    2.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    0.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433    1.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513   -0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087    0.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669   -1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854   -2.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665   -2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653   -2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804   -2.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5118   -3.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1269   -4.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -3.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -2.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -3.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -3.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   -3.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -2.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -2.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -3.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -2.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    0.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    1.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361    0.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -0.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441   -1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
  6 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
  9 49  1  0  0  0  0
 15 49  2  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 24 51  1  0  0  0  0
 31 51  2  0  0  0  0
 50 52  1  0  0  0  0
 34 52  2  0  0  0  0
 43 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0203667

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(O)C2=C3C(=C1O)C1=C(O)C(C(C)C)=C(O)C4=C1C1=C3C3=C(C(C5=CC=C(O)C=C5)C5=C(O)C(C)=C(O)C(C4=O)=C15)C(O)=CC(O)=C3C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H30O11/c1-5-15-36(47)29-26-23-22-20(16(43)10-17(44)21(22)40(51)32(26)37(15)48)19(13-6-8-14(42)9-7-13)28-25-24(23)27-30(29)38(49)18(11(2)3)39(50)33(27)41(52)31(25)35(46)12(4)34(28)45/h6-11,19,42-50H,5H2,1-4H3

> <INCHI_KEY>
SYRXFAYFMRPRIV-UHFFFAOYSA-N

> <FORMULA>
C41H30O11

> <MOLECULAR_WEIGHT>
698.68

> <EXACT_MASS>
698.178811786

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
73.40607702449951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-18-methyl-24-(propan-2-yl)octacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3(8),4,6,10,12,14(29),16,18,20(28),22(27),23,25-tridecaene-9,21-dione

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
10.342568475333334

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.934503004400872

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.175779866070548

> <JCHEM_PKA_STRONGEST_BASIC>
-5.442234349081525

> <JCHEM_POLAR_SURFACE_AREA>
216.20999999999998

> <JCHEM_REFRACTIVITY>
193.2909000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-24-isopropyl-18-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3(8),4,6,10,12,14(29),16,18,20(28),22(27),23,25-tridecaene-9,21-dione

> <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       5.810   5.979   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.784   4.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.265   3.367   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.772   3.053   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.799   4.201   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.254   1.590   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.761   1.275   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.787   2.423   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.242  -0.188   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.750  -0.502   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.776   0.646   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.231  -1.965   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.205  -3.113   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.546  -3.870   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.137  -2.364   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.711  -3.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.859  -4.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.322  -4.389   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.470  -5.415   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.155  -6.922   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.304  -7.949   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.693  -7.404   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.544  -6.377   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.288  -4.433   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.152  -5.410   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.054  -6.658   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.126  -6.558   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.607  -8.021   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.619  -6.243   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.592  -7.392   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.137  -4.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.630  -4.466   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.604  -5.614   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.149  -3.003   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.641  -2.688   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.615  -3.836   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.160  -1.225   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.348  -0.911   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.829   0.552   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.374  -2.059   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.186  -0.077   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.705   1.386   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.694  -0.392   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.720   0.756   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.239   2.219   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.731   2.534   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.227   0.442   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.709  -1.021   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.246  -1.108   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.682  -2.169   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.940  -3.688   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.175  -1.855   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   47                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   49                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   49                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17                                                       
CONECT   24   16   25   51                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   51                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   52                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   37   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   52                                                  
CONECT   44   43   45   47                                                  
CONECT   45   44    3   46                                                  
CONECT   46   45                                                            
CONECT   47   44    6   48                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48    9   15                                                  
CONECT   50   48   51   52                                                  
CONECT   51   50   24   31                                                  
CONECT   52   50   34   43                                                  
MASTER        0    0    0    0    0    0    0    0   52    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₃₀O₁₁

Average Mass

698.6800 Da

Monoisotopic Mass

698.17881 Da

IUPAC Name

6-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-18-methyl-24-(propan-2-yl)octacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3(8),4,6,10,12,14(29),16,18,20(28),22(27),23,25-tridecaene-9,21-dione

Traditional Name

6-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-24-isopropyl-18-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3(8),4,6,10,12,14(29),16,18,20(28),22(27),23,25-tridecaene-9,21-dione

CAS Registry Number

Not Available

SMILES

CCC1=C(O)C2=C3C(=C1O)C1=C(O)C(C(C)C)=C(O)C4=C1C1=C3C3=C(C(C5=CC=C(O)C=C5)C5=C(O)C(C)=C(O)C(C4=O)=C15)C(O)=CC(O)=C3C2=O

InChI Identifier

InChI=1S/C41H30O11/c1-5-15-36(47)29-26-23-22-20(16(43)10-17(44)21(22)40(51)32(26)37(15)48)19(13-6-8-14(42)9-7-13)28-25-24(23)27-30(29)38(49)18(11(2)3)39(50)33(27)41(52)31(25)35(46)12(4)34(28)45/h6-11,19,42-50H,5H2,1-4H3

InChI Key

SYRXFAYFMRPRIV-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
Blepharisma japonicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as perylenequinones. These are heterocyclic compounds characterized by two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-bonds.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Perylenequinones

Sub Class

Not Available

Direct Parent

Perylenequinones

Alternative Parents

Substituents

Perylenequinone
Phenanthrol
Anthracene
Phenanthrene
2-naphthol
1-naphthol
Cumene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Vinylogous acid
Polyol
Hydrocarbon derivative
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	4.63	ALOGPS
logP	10.34	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	5.18	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	216.21 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	193.29 m³·mol⁻¹	ChemAxon
Polarizability	73.41 Å³	ChemAxon
Number of Rings	9	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

21774873

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 24-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6-isopropyl-12-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione (NP0203667)

MOL for NP0203667 (24-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6-isopropyl-12-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione)

3D MOL for NP0203667 (24-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6-isopropyl-12-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione)

3D SDF for NP0203667 (24-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6-isopropyl-12-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione)

3D-SDF for NP0203667 (24-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6-isopropyl-12-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione)

PDB for NP0203667 (24-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6-isopropyl-12-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione)

3D PDB for NP0203667 (24-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6-isopropyl-12-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione)

SMILES for NP0203667 (24-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6-isopropyl-12-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione)

INCHI for NP0203667 (24-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6-isopropyl-12-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione)

Structure for NP0203667 (24-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6-isopropyl-12-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione)

3D Structure for NP0203667 (24-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6-isopropyl-12-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione)