NP-MRD: Showing NP-Card for 6-[(2r,4r,5s,6r)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-5-hydroxy-1-[(1r)-1-hydroxyethyl]-3-methylnaphtho[2,3-c]thiophene-4,9-dione (NP0232017)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 13:06:23 UTC

Updated at

2022-09-06 13:06:23 UTC

NP-MRD ID

NP0232017

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(2r,4r,5s,6r)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-5-hydroxy-1-[(1r)-1-hydroxyethyl]-3-methylnaphtho[2,3-c]thiophene-4,9-dione

Description

Thioquinomycin D belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on Thioquinomycin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062215062D          

 31 34  0  0  1  0            999 V2000
    3.8974    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7044   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 17 27  1  0  0  0  0
 16 28  2  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13 30  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END

     RDKit          3D

 58 61  0  0  0  0  0  0  0  0999 V2000
    4.6637   -3.6034   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262   -2.2694   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2896   -1.6091   -0.1634 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6980   -0.1415    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.9638    1.0870 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8707    0.4570    1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385    1.9920    0.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3558   -0.2037    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050   -1.3000   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   -1.4041   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700   -2.4147   -1.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130   -0.3547   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560    0.7751    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822    1.7694    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    1.6736    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493    0.5604   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392    0.4942   -0.7775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0998   -0.1814    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4464   -0.0683   -0.5457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3167   -1.1708   -0.3534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874   -2.3737   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5135   -1.4787    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9270    1.2951   -0.2875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9832    1.7206   -1.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7158    2.2286   -0.3399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6171    2.9261    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056    1.8157   -0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -0.4428   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -1.5904   -1.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    0.8747    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538    1.9196    1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635   -4.2714   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538   -3.9999   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136   -3.5407   -2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    1.3444    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3237    1.2448    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5326    0.3870    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8294   -0.5020    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8484    2.8630    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    2.6656    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    2.5231    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328    0.0366   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -1.2782    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    0.2751    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623   -0.0928   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147   -2.0077   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6010   -2.9512   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971   -3.0148   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4320   -2.0892    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6521   -0.5453    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443   -2.1012    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3187    1.3084    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7318    2.0944   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283    3.0842   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102    2.5154    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019    4.0404    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6302    2.7687    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -1.6158   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  7  1  0
  5  4  1  0
  4  8  2  0
  8  9  1  0
  9  2  2  0
  2  1  1  0
  2  3  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 16 28  2  0
 28 29  1  0
 13 30  1  0
 30 31  2  0
  3  4  1  0
 28 12  1  0
 30  8  1  0
 27 17  1  0
  6 36  1  0
  6 37  1  0
  6 38  1  0
  5 35  1  1
  7 39  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  6
 18 43  1  0
 18 44  1  0
 19 45  1  6
 23 52  1  1
 24 53  1  0
 25 54  1  6
 26 55  1  0
 26 56  1  0
 26 57  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 29 58  1  0
M  END


  Mrv1652309062215062D          

 31 34  0  0  1  0            999 V2000
    3.8974    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7044   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 17 27  1  0  0  0  0
 16 28  2  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13 30  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0232017

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](O)C1=C2C(=C(C)S1)C(=O)C1=C(C=CC([C@H]3C[C@H]([C@H](O)[C@@H](C)O3)N(C)C)=C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO6S/c1-9(25)23-18-16(11(3)31-23)22(29)17-13(21(18)28)7-6-12(20(17)27)15-8-14(24(4)5)19(26)10(2)30-15/h6-7,9-10,14-15,19,25-27H,8H2,1-5H3/t9-,10-,14-,15-,19-/m1/s1

> <INCHI_KEY>
MTQUZTKDGSBXGC-UMYJKRABSA-N

> <FORMULA>
C23H27NO6S

> <MOLECULAR_WEIGHT>
445.53

> <EXACT_MASS>
445.155908767

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.375962846573806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-5-hydroxy-1-[(1R)-1-hydroxyethyl]-3-methyl-4H,9H-naphtho[2,3-c]thiophene-4,9-dione

> <JCHEM_LOGP>
2.5875162363477195

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.405031169789257

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.064666752531721

> <JCHEM_PKA_STRONGEST_BASIC>
7.364611405530559

> <JCHEM_POLAR_SURFACE_AREA>
107.3

> <JCHEM_REFRACTIVITY>
118.51709999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-5-hydroxy-1-[(1R)-1-hydroxyethyl]-3-methylnaphtho[2,3-c]thiophene-4,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       7.275   3.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.799   2.016   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       7.705   0.770   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       6.799  -0.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.275  -1.941   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.782  -2.261   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.245  -3.085   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -5.335   1.540   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9   30                                                  
CONECT    9    8    2   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   28                                                  
CONECT   13   12   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   17                                                       
CONECT   28   16   12   29                                                  
CONECT   29   28                                                            
CONECT   30   13    8   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₇NO₆S

Average Mass

445.5300 Da

Monoisotopic Mass

445.15591 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H](O)C1=C2C(=C(C)S1)C(=O)C1=C(C=CC([C@H]3C[C@H]([C@H](O)[C@@H](C)O3)N(C)C)=C1O)C2=O

InChI Identifier

InChI=1S/C23H27NO6S/c1-9(25)23-18-16(11(3)31-23)22(29)17-13(21(18)28)7-6-12(20(17)27)15-8-14(24(4)5)19(26)10(2)30-15/h6-7,9-10,14-15,19,25-27H,8H2,1-5H3/t9-,10-,14-,15-,19-/m1/s1

InChI Key

MTQUZTKDGSBXGC-UMYJKRABSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
Oxane
Heteroaromatic compound
Vinylogous acid
Thiophene
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Amine
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

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

71048638

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590305

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(2r,4r,5s,6r)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-5-hydroxy-1-[(1r)-1-hydroxyethyl]-3-methylnaphtho[2,3-c]thiophene-4,9-dione (NP0232017)

MOL for NP0232017 (6-[(2r,4r,5s,6r)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-5-hydroxy-1-[(1r)-1-hydroxyethyl]-3-methylnaphtho[2,3-c]thiophene-4,9-dione)

3D MOL for NP0232017 (6-[(2r,4r,5s,6r)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-5-hydroxy-1-[(1r)-1-hydroxyethyl]-3-methylnaphtho[2,3-c]thiophene-4,9-dione)

3D SDF for NP0232017 (6-[(2r,4r,5s,6r)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-5-hydroxy-1-[(1r)-1-hydroxyethyl]-3-methylnaphtho[2,3-c]thiophene-4,9-dione)

3D-SDF for NP0232017 (6-[(2r,4r,5s,6r)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-5-hydroxy-1-[(1r)-1-hydroxyethyl]-3-methylnaphtho[2,3-c]thiophene-4,9-dione)

PDB for NP0232017 (6-[(2r,4r,5s,6r)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-5-hydroxy-1-[(1r)-1-hydroxyethyl]-3-methylnaphtho[2,3-c]thiophene-4,9-dione)

3D PDB for NP0232017 (6-[(2r,4r,5s,6r)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-5-hydroxy-1-[(1r)-1-hydroxyethyl]-3-methylnaphtho[2,3-c]thiophene-4,9-dione)

SMILES for NP0232017 (6-[(2r,4r,5s,6r)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-5-hydroxy-1-[(1r)-1-hydroxyethyl]-3-methylnaphtho[2,3-c]thiophene-4,9-dione)

INCHI for NP0232017 (6-[(2r,4r,5s,6r)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-5-hydroxy-1-[(1r)-1-hydroxyethyl]-3-methylnaphtho[2,3-c]thiophene-4,9-dione)

Structure for NP0232017 (6-[(2r,4r,5s,6r)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-5-hydroxy-1-[(1r)-1-hydroxyethyl]-3-methylnaphtho[2,3-c]thiophene-4,9-dione)

3D Structure for NP0232017 (6-[(2r,4r,5s,6r)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-5-hydroxy-1-[(1r)-1-hydroxyethyl]-3-methylnaphtho[2,3-c]thiophene-4,9-dione)