NP-MRD: Showing NP-Card for 13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde (NP0216856)

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Record Information

Version

2.0

Created at

2022-09-05 16:59:16 UTC

Updated at

2022-09-05 16:59:16 UTC

NP-MRD ID

NP0216856

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde

Description

13,17-Dihydroxy-12-(hydroxymethyl)-5-methoxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]Octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. 13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde is found in Ramalina siliquosa and Xanthoparmelia verrucigera. 13,17-Dihydroxy-12-(hydroxymethyl)-5-methoxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]Octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171513392D          

 29 32  0  0  0  0            999 V2000
   -0.3811   -2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -2.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -0.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207    0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    0.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    0.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951    0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    1.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403    1.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    0.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   -0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236   -0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -0.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -1.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776   -2.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   -1.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304   -1.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -2.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -3.2429    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
    5.6373   -1.8046    0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627   -2.0184    0.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -1.0164    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705    0.2786   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555    1.3265   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866    2.7167   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    0.8867   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -0.4313   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -1.3832    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -2.7832    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -3.5033   -0.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529   -0.9607   -0.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -0.2817   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    1.0489   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151    1.4934   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    2.9631   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    3.6647   -0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0488    0.6388    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3693    1.0642    0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -0.7305    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -1.1660    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -2.6453    0.1736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7620   -2.9754    1.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -3.0121    0.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711   -1.9055    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9212   -1.9091    0.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    2.1111   -0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    1.9990   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    3.0084   -1.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587   -1.4938    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0094   -1.0045   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1935   -2.7379    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    0.5506    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937    2.7033   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    3.1046   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544    3.4313    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -3.1965    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027    3.2459    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443    3.2050   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    4.2274   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025    0.3949    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -3.1268   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523   -3.9771    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8 12  1  0
 12 13  1  0
 13 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 20  1  0
 20 18  2  0
 18 19  1  0
 18 15  1  0
 15 16  1  0
 16 17  1  0
 15 14  2  0
 14 27  1  0
 27 28  1  0
 28 29  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9  3  1  0
 28  7  1  0
 14 13  1  0
 20 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
 22 42  1  6
 23 43  1  0
 19 41  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 10 37  1  0
M  END


  Mrv1533004171513392D          

 29 32  0  0  0  0            999 V2000
   -0.3811   -2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -2.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -0.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207    0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    0.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    0.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951    0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    1.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403    1.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    0.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   -0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236   -0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -0.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -1.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776   -2.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   -1.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304   -1.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -2.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -3.2429    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0216856

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C)=C2C(OC3=C4C(O)OC(=O)C4=C(O)C(CO)=C3OC2=O)=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H14O10/c1-6-3-9(26-2)7(4-20)14-10(6)17(23)28-15-8(5-21)13(22)11-12(16(15)27-14)19(25)29-18(11)24/h3-4,19,21-22,25H,5H2,1-2H3

> <INCHI_KEY>
FYPCEUKJORJHDL-UHFFFAOYSA-N

> <FORMULA>
C19H14O10

> <MOLECULAR_WEIGHT>
402.311

> <EXACT_MASS>
402.058696651

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.68102124044354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3,5,7,11,13-hexaene-4-carbaldehyde

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
1.7995402986666664

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.943425048427015

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.541087192039205

> <JCHEM_PKA_STRONGEST_BASIC>
-3.263474182857098

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
96.53869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3,5,7,11,13-hexaene-4-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -0.711  -4.886   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.827  -4.820   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.539  -3.455   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.713  -2.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.425  -0.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.599   0.510   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.964  -0.724   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.464   0.733   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.369   1.816   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.915   1.249   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.224   0.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.458   1.358   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.277   2.888   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.862   3.496   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.872   0.750   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.107   1.671   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.053  -0.779   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.311  -1.668   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.769  -1.173   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.854  -3.139   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.314  -3.159   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.425  -4.416   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.819  -1.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.404  -1.092   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.321  -2.187   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.790  -2.023   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.078  -3.389   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.904  -4.688   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.192  -6.053   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   26                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   17   24                                                  
CONECT   24   23   11   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25    7   27                                                  
CONECT   27   26    3   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Value	Source
Constictate	Generator

Chemical Formula

C₁₉H₁₄O₁₀

Average Mass

402.3110 Da

Monoisotopic Mass

402.05870 Da

IUPAC Name

13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3,5,7,11,13-hexaene-4-carbaldehyde

Traditional Name

13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3,5,7,11,13-hexaene-4-carbaldehyde

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=C2C(OC3=C4C(O)OC(=O)C4=C(O)C(CO)=C3OC2=O)=C1C=O

InChI Identifier

InChI=1S/C19H14O10/c1-6-3-9(26-2)7(4-20)14-10(6)17(23)28-15-8(5-21)13(22)11-12(16(15)27-14)19(25)29-18(11)24/h3-4,19,21-22,25H,5H2,1-2H3

InChI Key

FYPCEUKJORJHDL-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
Ramalina siliquosa	LOTUS Database	35616633
Xanthoparmelia verrucigera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Benzofuranone
Isobenzofuranone
Phthalide
Isocoumaran
Anisole
Phenol ether
Aryl-aldehyde
Alkyl aryl ether
1,4-dioxepine
Phenol
Dioxepine
Benzenoid
Vinylogous acid
Carboxylic acid ester
Lactone
Hemiacetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organic oxide
Aromatic alcohol
Primary alcohol
Aldehyde
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.97	ALOGPS
logP	1.8	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.54	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.54 m³·mol⁻¹	ChemAxon
Polarizability	37.68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

71436827

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde (NP0216856)

MOL for NP0216856 (13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde)

3D MOL for NP0216856 (13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde)

3D SDF for NP0216856 (13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde)

3D-SDF for NP0216856 (13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde)

PDB for NP0216856 (13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde)

3D PDB for NP0216856 (13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde)

SMILES for NP0216856 (13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde)

INCHI for NP0216856 (13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde)

Structure for NP0216856 (13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde)

3D Structure for NP0216856 (13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde)