NP-MRD: Showing NP-Card for preussomerin O (NP0332753)

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Record Information

Version

2.0

Created at

2024-04-19 21:56:33 UTC

Updated at

2025-02-11 15:42:53 UTC

NP-MRD ID

NP0332753

Natural Product DOI

https://doi.org/10.57994/2019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

preussomerin O

Description

Preussomerin O belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Based on a literature review a small amount of articles have been published on preussomerin O.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022300332D          

 43 51  0  0  1  0            999 V2000
    3.4510    2.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252   -0.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -0.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -0.8695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6849   -1.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3593   -1.4724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9772   -2.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261   -2.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775   -3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535   -3.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -3.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266   -2.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   -1.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134   -1.5293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8114   -0.8088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6522   -2.2279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4766   -2.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8623   -1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6867   -1.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0723   -0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6335   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8091   -0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3703    0.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7560    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8968   -0.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5990   -0.7999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9847   -0.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459    0.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0378   -1.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6925   -3.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -0.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1087   -0.9047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2952   -1.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    1.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  6  0  0  0
 10  6  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 18 10  1  0  0  0  0
 18 19  1  1  0  0  0
 18 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  2  0  0  0  0
 22 30  2  0  0  0  0
 26 30  1  0  0  0  0
 31 30  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 35  1  1  0  0  0
 20 36  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  2  0  0  0  0
  7 38  2  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 41  8  1  0  0  0  0
 41 42  1  6  0  0  0
 40 42  1  6  0  0  0
 39 43  2  0  0  0  0
M  END


  Mrv2104 01022300332D          

 43 51  0  0  1  0            999 V2000
    3.4510    2.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252   -0.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -0.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -0.8695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6849   -1.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3593   -1.4724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9772   -2.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261   -2.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775   -3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535   -3.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -3.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266   -2.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   -1.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134   -1.5293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8114   -0.8088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6522   -2.2279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4766   -2.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8623   -1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6867   -1.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0723   -0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6335   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8091   -0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3703    0.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7560    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8968   -0.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5990   -0.7999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9847   -0.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459    0.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0378   -1.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6925   -3.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -0.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1087   -0.9047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2952   -1.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    1.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  6  0  0  0
 10  6  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 18 10  1  0  0  0  0
 18 19  1  1  0  0  0
 18 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  2  0  0  0  0
 22 30  2  0  0  0  0
 26 30  1  0  0  0  0
 31 30  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 35  1  1  0  0  0
 20 36  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  2  0  0  0  0
  7 38  2  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 41  8  1  0  0  0  0
 41 42  1  6  0  0  0
 40 42  1  6  0  0  0
 39 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CO)C2=C(C[C@]3([H])C(=O)C4=C5C(O[C@@]67O[C@]5(OC5=CC=C(O)C(C(=O)[C@H]8O[C@@H]68)=C75)[C@]13[H])=CC=C4)OC(=O)C=C2OC

> <INCHI_IDENTIFIER>
InChI=1S/C29H20O11/c1-35-16-8-18(32)36-17-7-11-21(12(9-30)19(16)17)28-22-10(24(11)33)3-2-4-14(22)39-29(40-28)23-15(38-28)6-5-13(31)20(23)25(34)26-27(29)37-26/h2-6,8,11-12,21,26-27,30-31H,7,9H2,1H3/t11-,12-,21-,26+,27+,28+,29-/m0/s1

> <INCHI_KEY>
RTJDTPXGTATICH-GUQIUGHBSA-N

> <FORMULA>
C29H20O11

> <MOLECULAR_WEIGHT>
544.468

> <EXACT_MASS>
544.100561464

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
51.202854790232024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,11S,19S,20R,22S)-25-hydroxy-3-(hydroxymethyl)-5-methoxy-8,18,21,29,32-pentaoxanonacyclo[15.12.1.1^{1,19}.1^{19,24}.0^{2,11}.0^{4,9}.0^{13,30}.0^{20,22}.0^{28,31}]dotriaconta-4(9),5,13(30),14,16,24(31),25,27-octaene-7,12,23-trione

> <JCHEM_LOGP>
2.3672954273333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.463030560575774

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.68882470614386

> <JCHEM_PKA_STRONGEST_BASIC>
-2.630674924684522

> <JCHEM_POLAR_SURFACE_AREA>
150.35000000000002

> <JCHEM_REFRACTIVITY>
133.98749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,11S,19S,20R,22S)-25-hydroxy-3-(hydroxymethyl)-5-methoxy-8,18,21,29,32-pentaoxanonacyclo[15.12.1.1^{1,19}.1^{19,24}.0^{2,11}.0^{4,9}.0^{13,30}.0^{20,22}.0^{28,31}]dotriaconta-4(9),5,13(30),14,16,24(31),25,27-octaene-7,12,23-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  O   UNK     0       6.442   3.785   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.464   2.633   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.979   2.943   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.000   1.759   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.558   0.229   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.500  -1.124   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.982  -0.083   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.397  -1.623   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.745  -2.176   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.004  -2.748   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.291  -4.275   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.129  -5.589   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.478  -7.018   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.940  -7.175   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.052  -5.916   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.703  -4.492   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.842  -3.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.598  -2.855   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      10.848  -1.510   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0      12.417  -4.159   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.956  -4.101   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.676  -2.740   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.215  -2.683   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.935  -1.321   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.116  -0.017   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.577  -0.075   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.758   1.230   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.478   2.591   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.474  -1.264   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.857  -1.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.318  -1.493   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      13.038  -0.132   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      11.499  -0.189   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.219   1.172   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0      13.137  -2.797   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0      11.677  -5.523   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.493  -6.829   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.968   1.144   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.413   0.925   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.821  -0.502   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.803  -1.689   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.284  -1.945   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.471   2.143   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5   10                                                       
CONECT    7    5    8   38                                                  
CONECT    8    7    9   17   41                                             
CONECT    9    8   10                                                       
CONECT   10    9    6   11   18                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16    8                                                       
CONECT   18   10   19   20   31                                             
CONECT   19   18                                                            
CONECT   20   18   21   35   36                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   24                                                            
CONECT   30   22   26   31                                                  
CONECT   31   30   18   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   20                                                            
CONECT   36   20   12   37                                                  
CONECT   37   36                                                            
CONECT   38    7    2   39                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40    8   42                                                  
CONECT   42   41   40                                                       
CONECT   43   39                                                            
MASTER        0    0    0    0    0    0    0    0   43    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₂₀O₁₁

Average Mass

544.4680 Da

Monoisotopic Mass

544.10056 Da

IUPAC Name

(1R,2R,3R,11S,19S,20R,22S)-25-hydroxy-3-(hydroxymethyl)-5-methoxy-8,18,21,29,32-pentaoxanonacyclo[15.12.1.1^{1,19}.1^{19,24}.0^{2,11}.0^{4,9}.0^{13,30}.0^{20,22}.0^{28,31}]dotriaconta-4(9),5,13(30),14,16,24(31),25,27-octaene-7,12,23-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]1(CO)C2=C(C[C@]3([H])C(=O)C4=C5C(O[C@@]67O[C@]5(OC5=CC=C(O)C(C(=O)[C@H]8O[C@@H]68)=C75)[C@]13[H])=CC=C4)OC(=O)C=C2OC

InChI Identifier

InChI=1S/C29H20O11/c1-35-16-8-18(32)36-17-7-11-21(12(9-30)19(16)17)28-22-10(24(11)33)3-2-4-14(22)39-29(40-28)23-15(38-28)6-5-13(31)20(23)25(34)26-27(29)37-26/h2-6,8,11-12,21,26-27,30-31H,7,9H2,1H3/t11-,12-,21-,26+,27+,28+,29-/m0/s1

InChI Key

RTJDTPXGTATICH-GUQIUGHBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	[email protected]	HIrosaki Univ.	Masaru Hashimoto	2024-04-05	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	[email protected]	HIrosaki Univ.	Masaru Hashimoto	2024-04-05	View Spectrum
HMQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	[email protected]	HIrosaki Univ.	Masaru Hashimoto	2024-04-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	[email protected]	HIrosaki Univ.	Masaru Hashimoto	2024-04-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	[email protected]	HIrosaki Univ.	Masaru Hashimoto	2024-04-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	[email protected]	HIrosaki Univ.	Masaru Hashimoto	2024-04-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)	[email protected]	HIrosaki Univ.	Masaru Hashimoto	2024-04-05	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500, CDCl₃, simulated)	[email protected]	HIrosaki Univ.	Masaru Hashimoto	2024-04-05	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Roussoella sp. KT4147		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as naphthopyranones. These are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranones

Alternative Parents

Substituents

Naphthopyranone
Long chain fatty alcohol
Tetralin
Naphthalene
Fatty alcohol
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Ketal
Cyclohexenone
Pyranone
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Pyran
Monosaccharide
Beta-hydroxy ketone
Meta-dioxane
Heteroaromatic compound
Vinylogous ester
Vinylogous acid
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enone
Enol ester
Acryloyl-group
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	2.37	ChemAxon
pKa (Strongest Acidic)	8.69	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	150.35 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	133.99 m³·mol⁻¹	ChemAxon
Polarizability	51.2 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for preussomerin O (NP0332753)

MOL for NP0332753 (preussomerin O)

3D MOL for NP0332753 (preussomerin O)

3D SDF for NP0332753 (preussomerin O)

3D-SDF for NP0332753 (preussomerin O)

PDB for NP0332753 (preussomerin O)

3D PDB for NP0332753 (preussomerin O)

SMILES for NP0332753 (preussomerin O)

INCHI for NP0332753 (preussomerin O)

Structure for NP0332753 (preussomerin O)

3D Structure for NP0332753 (preussomerin O)