NP-MRD: Showing NP-Card for (2s,3s)-2,3-dihydroxy-n-[(1s)-1-[(3s)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]-3-[(2r)-5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl]propanimidic acid (NP0187652)

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Record Information

Version

2.0

Created at

2022-09-04 03:51:23 UTC

Updated at

2022-09-04 03:51:23 UTC

NP-MRD ID

NP0187652

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s)-2,3-dihydroxy-n-[(1s)-1-[(3s)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]-3-[(2r)-5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl]propanimidic acid

Description

Bacillcoumacin C belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. Based on a literature review very few articles have been published on Bacillcoumacin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042205522D          

 30 32  0  0  1  0            999 V2000
    0.7145    2.0625    0.0000 C   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
    1.4289    0.8250    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
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  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
   -2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6586   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6985   -0.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -0.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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
    2.1434   -0.4125    0.0000 C   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   -0.4125    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
    2.8579   -1.6500    0.0000 C   0  0  0  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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 18  1  0  0  0  0
 19  5  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 19 30  1  0  0  0  0
M  END

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
    0.2795   -3.0058   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -2.7876   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -4.0382   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -1.6332   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   -0.2683   -0.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0308   -0.0881   -0.7897 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.4651   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.0635    1.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492    0.4845   -0.8666 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6545    1.7420   -1.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731   -0.0486    0.1457 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9039   -1.3416    0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -0.2288   -0.5675 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3824    1.1112   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    1.2660    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.1310    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.4425    2.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6159   -0.9455    0.3348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    0.3218    0.8465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1532   -0.0166    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859    0.8760    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5056    0.4051    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4709    1.2089    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2073    2.4519   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831    2.9389   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215    4.1736   -0.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    2.1323    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217    2.5834    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670    3.7159   -0.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    1.7275    0.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -2.3031   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -3.1270    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247   -4.0161   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342   -2.8158    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340   -4.9400   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -3.9032   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -4.1691   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127   -1.7497   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -1.7864   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802    0.3758   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    1.5193    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -0.2171   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    2.4502   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    0.5714    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -1.9200   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -0.7396   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    1.9505   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3084    0.9865   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    1.9465    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908    1.6495    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2366   -0.4760    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -0.0587    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    0.1342    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651   -1.0391    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7109   -0.5846    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4942    0.8192   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9647    3.0755   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    4.6748   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 18 13  1  0
 30 19  1  0
 27 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  6
  8 41  1  0
  9 42  1  6
 10 43  1  0
 11 44  1  1
 12 45  1  0
 13 46  1  6
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 19 52  1  1
 20 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 26 58  1  0
M  END


  Mrv1652309042205522D          

 30 32  0  0  1  0            999 V2000
    0.7145    2.0625    0.0000 C   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
    1.4289    0.8250    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
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  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
   -2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6586   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6985   -0.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -0.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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
    2.1434   -0.4125    0.0000 C   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   -0.4125    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
    2.8579   -1.6500    0.0000 C   0  0  0  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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 18  1  0  0  0  0
 19  5  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0187652

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H](N=C(O)[C@@H](O)[C@@H](O)[C@H]1CCC(O)=N1)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O7/c1-10(2)8-13(15-9-11-4-3-5-14(24)17(11)21(29)30-15)23-20(28)19(27)18(26)12-6-7-16(25)22-12/h3-5,10,12-13,15,18-19,24,26-27H,6-9H2,1-2H3,(H,22,25)(H,23,28)/t12-,13+,15+,18+,19+/m1/s1

> <INCHI_KEY>
CCOHPHRFRLRTHQ-MGYLJIMESA-N

> <FORMULA>
C21H28N2O7

> <MOLECULAR_WEIGHT>
420.462

> <EXACT_MASS>
420.18965125

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.149270761898535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2,3-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]-3-[(2R)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]propanimidic acid

> <JCHEM_LOGP>
1.5157173451958492

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.550545375474664

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5615242820054478

> <JCHEM_PKA_STRONGEST_BASIC>
3.840259239273774

> <JCHEM_POLAR_SURFACE_AREA>
152.17000000000002

> <JCHEM_REFRACTIVITY>
106.94249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2,3-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]-3-[(2R)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.829  -2.302   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.336  -2.622   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.106  -1.288   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.637  -1.127   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -8.075  -0.144   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   13                                                       
CONECT   19    5   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   21   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   19                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈N₂O₇

Average Mass

420.4620 Da

Monoisotopic Mass

420.18965 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](N=C(O)[C@@H](O)[C@@H](O)[C@H]1CCC(O)=N1)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1

InChI Identifier

InChI=1S/C21H28N2O7/c1-10(2)8-13(15-9-11-4-3-5-14(24)17(11)21(29)30-15)23-20(28)19(27)18(26)12-6-7-16(25)22-12/h3-5,10,12-13,15,18-19,24,26-27H,6-9H2,1-2H3,(H,22,25)(H,23,28)/t12-,13+,15+,18+,19+/m1/s1

InChI Key

CCOHPHRFRLRTHQ-MGYLJIMESA-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 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

2-benzopyrans

Direct Parent

2-benzopyrans

Alternative Parents

Substituents

2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty amide
Monosaccharide
Pyrrolidone
2-pyrrolidone
Benzenoid
Fatty acyl
Pyrrolidine
Vinylogous acid
1,2-diol
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary alcohol
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organic oxide
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

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

40256605

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586930

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s)-2,3-dihydroxy-n-[(1s)-1-[(3s)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]-3-[(2r)-5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl]propanimidic acid (NP0187652)

MOL for NP0187652 ((2s,3s)-2,3-dihydroxy-n-[(1s)-1-[(3s)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]-3-[(2r)-5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl]propanimidic acid)

3D MOL for NP0187652 ((2s,3s)-2,3-dihydroxy-n-[(1s)-1-[(3s)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]-3-[(2r)-5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl]propanimidic acid)

3D SDF for NP0187652 ((2s,3s)-2,3-dihydroxy-n-[(1s)-1-[(3s)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]-3-[(2r)-5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl]propanimidic acid)

3D-SDF for NP0187652 ((2s,3s)-2,3-dihydroxy-n-[(1s)-1-[(3s)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]-3-[(2r)-5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl]propanimidic acid)

PDB for NP0187652 ((2s,3s)-2,3-dihydroxy-n-[(1s)-1-[(3s)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]-3-[(2r)-5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl]propanimidic acid)

3D PDB for NP0187652 ((2s,3s)-2,3-dihydroxy-n-[(1s)-1-[(3s)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]-3-[(2r)-5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl]propanimidic acid)

SMILES for NP0187652 ((2s,3s)-2,3-dihydroxy-n-[(1s)-1-[(3s)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]-3-[(2r)-5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl]propanimidic acid)

INCHI for NP0187652 ((2s,3s)-2,3-dihydroxy-n-[(1s)-1-[(3s)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]-3-[(2r)-5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl]propanimidic acid)

Structure for NP0187652 ((2s,3s)-2,3-dihydroxy-n-[(1s)-1-[(3s)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]-3-[(2r)-5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl]propanimidic acid)

3D Structure for NP0187652 ((2s,3s)-2,3-dihydroxy-n-[(1s)-1-[(3s)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]-3-[(2r)-5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl]propanimidic acid)