NP-MRD: Showing NP-Card for preussomerin N (NP0332752)

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Record Information

Version

2.0

Created at

2024-04-19 21:49:12 UTC

Updated at

2024-09-16 20:04:42 UTC

NP-MRD ID

NP0332752

Natural Product DOI

https://doi.org/10.57994/2018

Secondary Accession Numbers

None

Natural Product Identification

Common Name

preussomerin N

Description

Preussomerin N belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Based on a literature review very few articles have been published on preussomerin N.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022300262D          

 56 69  0  0  1  0            999 V2000
   -1.3970    2.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    2.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287    2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850    2.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    3.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    4.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0217    4.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    4.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7432    5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384    6.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    7.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    7.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011    7.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123    6.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    5.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    4.5534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3068    4.2169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713    4.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    3.4062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0584    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206    3.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    2.5495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1760    1.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    1.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0701    1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    2.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790    2.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641    2.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    0.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -0.1391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7979    0.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8176   -0.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -0.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    0.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370    2.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375    4.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    5.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635    6.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    3.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820    4.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634    4.8580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5256    5.2272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2143    5.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    3.6377    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  1  0  0  0
 10  9  1  1  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
 10 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 21 19  1  6  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  2  0  0  0  0
 26 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 29 36  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 28  1  0  0  0  0
 39 40  1  6  0  0  0
 38 40  1  6  0  0  0
 37 41  2  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  0  0  0  0
 25 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 24 46  1  0  0  0  0
 23 47  2  0  0  0  0
 18 48  1  0  0  0  0
 48 49  1  0  0  0  0
 12 49  1  0  0  0  0
 49 50  2  0  0  0  0
  7 51  2  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 54  8  1  0  0  0  0
 54 55  1  1  0  0  0
 53 55  1  1  0  0  0
 52 56  2  0  0  0  0
M  END


  Mrv2104 01022300262D          

 56 69  0  0  1  0            999 V2000
   -1.3970    2.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    2.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287    2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850    2.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    3.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    4.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0217    4.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    4.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7432    5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384    6.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    7.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    7.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011    7.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123    6.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    5.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    4.5534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3068    4.2169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713    4.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    3.4062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0584    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206    3.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    2.5495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1760    1.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    1.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0701    1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    2.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790    2.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641    2.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    0.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -0.1391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7979    0.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8176   -0.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -0.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    0.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370    2.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375    4.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    5.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635    6.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    3.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820    4.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634    4.8580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5256    5.2272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2143    5.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    3.6377    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  1  0  0  0
 10  9  1  1  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
 10 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 21 19  1  6  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  2  0  0  0  0
 26 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 29 36  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 28  1  0  0  0  0
 39 40  1  6  0  0  0
 38 40  1  6  0  0  0
 37 41  2  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  0  0  0  0
 25 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 24 46  1  0  0  0  0
 23 47  2  0  0  0  0
 18 48  1  0  0  0  0
 48 49  1  0  0  0  0
 12 49  1  0  0  0  0
 49 50  2  0  0  0  0
  7 51  2  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 54  8  1  0  0  0  0
 54 55  1  1  0  0  0
 53 55  1  1  0  0  0
 52 56  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([C@@H]1CC(=O)C2=C3C(O[C@@]45O[C@]13OC1=CC=C(O)C(C(=O)[C@H]3O[C@@H]43)=C51)=CC=C2)[C@@H]1CC(=O)C2=C3C(O[C@@]45O[C@]13OC1=CC=C(O)C(C(=O)[C@H]3O[C@@H]43)=C51)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C40H23NO14/c42-15-7-9-21-29-25(15)31(46)33-35(48-33)39(29)52-19-5-1-3-13-17(44)11-23(37(50-21,54-39)27(13)19)41-24-12-18(45)14-4-2-6-20-28(14)38(24)51-22-10-8-16(43)26-30(22)40(53-20,55-38)36-34(49-36)32(26)47/h1-10,23-24,33-36,41-43H,11-12H2/t23-,24-,33-,34-,35-,36-,37-,38-,39+,40+/m1/s1

> <INCHI_KEY>
KJTMVIZKJHVIJH-GJKRSSGTSA-N

> <FORMULA>
C40H23NO14

> <MOLECULAR_WEIGHT>
741.617

> <EXACT_MASS>
741.111854425

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
70.38806451671005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,12S,13R)-7-hydroxy-13-{[(1S,2R,4S,12S,13R)-7-hydroxy-5,15-dioxo-3,11,21,22-tetraoxaheptacyclo[10.9.1.1^{1,6}.1^{12,16}.0^{2,4}.0^{10,24}.0^{20,23}]tetracosa-6(24),7,9,16(23),17,19-hexaen-13-yl]amino}-3,11,21,22-tetraoxaheptacyclo[10.9.1.1^{1,6}.1^{12,16}.0^{2,4}.0^{10,24}.0^{20,23}]tetracosa-6(24),7,9,16(23),17,19-hexaene-5,15-dione

> <JCHEM_LOGP>
5.9637992529999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.98637239727142

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.386148051394427

> <JCHEM_PKA_STRONGEST_BASIC>
6.309448967035775

> <JCHEM_POLAR_SURFACE_AREA>
201.20999999999998

> <JCHEM_REFRACTIVITY>
177.64419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,12S,13R)-7-hydroxy-13-{[(1S,2R,4S,12S,13R)-7-hydroxy-5,15-dioxo-3,11,21,22-tetraoxaheptacyclo[10.9.1.1^{1,6}.1^{12,16}.0^{2,4}.0^{10,24}.0^{20,23}]tetracosa-6(24),7,9,16(23),17,19-hexaen-13-yl]amino}-3,11,21,22-tetraoxaheptacyclo[10.9.1.1^{1,6}.1^{12,16}.0^{2,4}.0^{10,24}.0^{20,23}]tetracosa-6(24),7,9,16(23),17,19-hexaene-5,15-dione

> <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      -2.608   4.492   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.208   5.133   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.053   4.238   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.465   4.908   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.679   6.486   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.088   7.343   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.363   7.409   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.450   9.054   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.907   9.014   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.290   9.030   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.254  10.714   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.552  11.579   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.533  13.148   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.190  13.913   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.869  13.120   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.890  11.555   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.564  10.684   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.796   8.500   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.173   7.872   0.000  0.00  0.00           N+0
HETATM   20  H   UNK     0       7.413   8.784   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       6.386   6.358   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.576   7.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.999   6.745   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.240   5.197   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.017   4.188   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.493   4.759   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.929   3.402   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.359   2.137   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.864   2.878   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.700   4.484   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.001   5.351   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.345   5.233   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.053   4.401   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.126   2.845   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.091   1.600   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.505   2.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.566   0.513   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.908  -0.260   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.223   0.542   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.259  -0.998   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.324  -0.580   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.973   1.655   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.305   2.600   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.819   2.134   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.999   3.142   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.709   4.662   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.337   7.729   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.078   9.353   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.941  10.893   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.212  11.763   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.059   6.695   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.393   7.524   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.358   9.068   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.981   9.757   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.267  10.605   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -3.747   6.790   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5   10                                                       
CONECT    7    5    8   51                                                  
CONECT    8    7    9   17   54                                             
CONECT    9    8   10                                                       
CONECT   10    9    6   11   18                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   49                                                  
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   48                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   47                                                  
CONECT   24   23   25   46                                                  
CONECT   25   24   26   43                                                  
CONECT   26   25   21   27   31                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   39   42                                             
CONECT   29   28   30   36                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   29   34   37                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   28   40                                                  
CONECT   40   39   38                                                       
CONECT   41   37                                                            
CONECT   42   28   43                                                       
CONECT   43   42   25   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   24                                                       
CONECT   47   23                                                            
CONECT   48   18   49                                                       
CONECT   49   48   12   50                                                  
CONECT   50   49                                                            
CONECT   51    7    2   52                                                  
CONECT   52   51   53   56                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53    8   55                                                  
CONECT   55   54   53                                                       
CONECT   56   52                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₂₃NO₁₄

Average Mass

741.6170 Da

Monoisotopic Mass

741.11185 Da

IUPAC Name

(1S,2R,4S,12S,13R)-7-hydroxy-13-{[(1S,2R,4S,12S,13R)-7-hydroxy-5,15-dioxo-3,11,21,22-tetraoxaheptacyclo[10.9.1.1^{1,6}.1^{12,16}.0^{2,4}.0^{10,24}.0^{20,23}]tetracosa-6(24),7,9,16(23),17,19-hexaen-13-yl]amino}-3,11,21,22-tetraoxaheptacyclo[10.9.1.1^{1,6}.1^{12,16}.0^{2,4}.0^{10,24}.0^{20,23}]tetracosa-6(24),7,9,16(23),17,19-hexaene-5,15-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]N([C@@H]1CC(=O)C2=C3C(O[C@@]45O[C@]13OC1=CC=C(O)C(C(=O)[C@H]3O[C@@H]43)=C51)=CC=C2)[C@@H]1CC(=O)C2=C3C(O[C@@]45O[C@]13OC1=CC=C(O)C(C(=O)[C@H]3O[C@@H]43)=C51)=CC=C2

InChI Identifier

InChI=1S/C40H23NO14/c42-15-7-9-21-29-25(15)31(46)33-35(48-33)39(29)52-19-5-1-3-13-17(44)11-23(37(50-21,54-39)27(13)19)41-24-12-18(45)14-4-2-6-20-28(14)38(24)51-22-10-8-16(43)26-30(22)40(53-20,55-38)36-34(49-36)32(26)47/h1-10,23-24,33-36,41-43H,11-12H2/t23-,24-,33-,34-,35-,36-,37-,38-,39+,40+/m1/s1

InChI Key

KJTMVIZKJHVIJH-GJKRSSGTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	hmasaru@hirosaki-u.ac.jp	HIrosaki Univ.	Masaru Hashimoto	2024-04-05	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	hmasaru@hirosaki-u.ac.jp	HIrosaki Univ.	Masaru Hashimoto	2024-04-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	hmasaru@hirosaki-u.ac.jp	HIrosaki Univ.	Masaru Hashimoto	2024-04-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	hmasaru@hirosaki-u.ac.jp	HIrosaki Univ.	Masaru Hashimoto	2024-04-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)	hmasaru@hirosaki-u.ac.jp	HIrosaki Univ.	Masaru Hashimoto	2024-04-05	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	hmasaru@hirosaki-u.ac.jp	HIrosaki Univ.	Masaru Hashimoto	2024-04-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	hmasaru@hirosaki-u.ac.jp	HIrosaki Univ.	Masaru Hashimoto	2024-04-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	hmasaru@hirosaki-u.ac.jp	HIrosaki Univ.	Masaru Hashimoto	2024-04-02	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	hmasaru@hirosaki-u.ac.jp	HIrosaki Univ.	Masaru Hashimoto	2024-04-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)	hmasaru@hirosaki-u.ac.jp	HIrosaki Univ.	Masaru Hashimoto	2024-04-02	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)	hmasaru@hirosaki-u.ac.jp	HIrosaki Univ.	Masaru Hashimoto	2024-04-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500.15991521, CDCl₃, simulated)	hmasaru@hirosaki-u.ac.jp	HIrosaki Univ.	Masaru Hashimoto	2024-04-02	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
sp. KT4147		Not Available
sp. KT4147		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Ketal
Cyclohexenone
Alpha-branched alpha,beta-unsaturated-ketone
Monosaccharide
Beta-hydroxy ketone
Meta-dioxane
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Oxacycle
Organoheterocyclic compound
Secondary amine
Ether
Oxirane
Secondary aliphatic amine
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
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	5.96	ChemAxon
pKa (Strongest Acidic)	8.39	ChemAxon
pKa (Strongest Basic)	6.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	201.21 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	177.64 m³·mol⁻¹	ChemAxon
Polarizability	70.39 Å³	ChemAxon
Number of Rings	14	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for preussomerin N (NP0332752)

MOL for NP0332752 (preussomerin N)

3D MOL for NP0332752 (preussomerin N)

3D SDF for NP0332752 (preussomerin N)

3D-SDF for NP0332752 (preussomerin N)

PDB for NP0332752 (preussomerin N)

3D PDB for NP0332752 (preussomerin N)

SMILES for NP0332752 (preussomerin N)

INCHI for NP0332752 (preussomerin N)

Structure for NP0332752 (preussomerin N)

3D Structure for NP0332752 (preussomerin N)