NP-MRD: Showing NP-Card for parvifloranine B (NP0043571)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-21 00:56:30 UTC

Updated at

2021-06-30 00:19:19 UTC

NP-MRD ID

NP0043571

Secondary Accession Numbers

None

Natural Product Identification

Common Name

parvifloranine B

Provided By

JEOL Database JEOL Logo

Description

parvifloranine B is found in Geijera parviflora. It was first documented in 2013 (Shou, Q., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102563D          

 60 62  0  0  0  0            999 V2000
   -2.0990   -2.0955   -1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -1.8745   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -0.7064   -2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    0.5465   -2.6538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2370    1.6987   -2.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322    2.1359   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    3.4005   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422    3.9771    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511    3.2824    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    3.8284    2.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    3.1060    3.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    1.7615    3.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    1.1062    4.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2711    2.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    2.0208    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213    1.4383    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -2.9984   -1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -3.9347   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -4.2046    0.4037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6043   -3.0064    1.2394 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3378   -3.3086    2.5042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3148   -2.0592    3.3935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6274   -2.4166    4.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -1.3845    5.7070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336   -3.5521    5.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -3.7030    2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258   -3.4681    1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -4.3669    3.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -4.7954   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -5.7855   -0.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -4.2837   -2.5997 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4263   -3.8826   -2.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664   -5.2808   -3.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -3.1073   -2.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -1.7512   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -3.1496   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833   -1.5538   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -0.6130   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    0.5736   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.6176   -3.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    3.9436   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    4.9621    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    4.8165    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    3.4773    4.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    0.4485    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -4.9576    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064   -4.6473    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241   -2.6540    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -4.1528    2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -1.5983    3.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -1.3113    3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -0.4316    5.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -1.5456    6.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -4.4057    4.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -3.3952   -3.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -4.7484   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -3.1611   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -5.5491   -3.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -4.8503   -4.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   -6.2029   -3.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  2  0  0  0  0
 14 15  1  0  0  0  0
  9  8  2  0  0  0  0
 15 16  2  0  0  0  0
 16  6  1  0  0  0  0
  6  7  2  0  0  0  0
 18 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 34  1  0  0  0  0
 34 17  1  0  0  0  0
 18 19  1  0  0  0  0
  7  8  1  0  0  0  0
 29 30  2  0  0  0  0
  9 15  1  0  0  0  0
 31 32  1  0  0  0  0
  6  5  1  0  0  0  0
 31 33  1  0  0  0  0
 19 20  1  0  0  0  0
  5  4  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 10 11  2  0  0  0  0
  4  3  1  0  0  0  0
 10  9  1  0  0  0  0
  3  2  2  0  0  0  0
  2 17  1  0  0  0  0
 21 22  1  0  0  0  0
 26 27  2  0  0  0  0
 25 23  2  0  0  0  0
 23 22  1  0  0  0  0
 11 12  1  0  0  0  0
 26 28  1  0  0  0  0
 12 13  2  0  0  0  0
 23 24  1  0  0  0  0
 20 48  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 16 45  1  0  0  0  0
  7 41  1  0  0  0  0
  8 42  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  3 38  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 28 54  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
   -2.0990   -2.0955   -1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -1.8745   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -0.7064   -2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    0.5465   -2.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    1.6987   -2.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322    2.1359   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    3.4005   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422    3.9771    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511    3.2824    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    3.8284    2.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    3.1060    3.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    1.7615    3.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    1.1062    4.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2711    2.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    2.0208    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213    1.4383    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -2.9984   -1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -3.9347   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -4.2046    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -3.0064    1.2394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378   -3.3086    2.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -2.0592    3.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274   -2.4166    4.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -1.3845    5.7070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336   -3.5521    5.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -3.7030    2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258   -3.4681    1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -4.3669    3.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -4.7954   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -5.7855   -0.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -4.2837   -2.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -3.8826   -2.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664   -5.2808   -3.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -3.1073   -2.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -1.7512   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -3.1496   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833   -1.5538   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -0.6130   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    0.5736   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.6176   -3.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    3.9436   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    4.9621    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    4.8165    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    3.4773    4.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    0.4485    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -4.9576    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064   -4.6473    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241   -2.6540    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -4.1528    2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -1.5983    3.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -1.3113    3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -0.4316    5.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -1.5456    6.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -4.4057    4.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -3.3952   -3.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -4.7484   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -3.1611   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -5.5491   -3.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -4.8503   -4.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   -6.2029   -3.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0
  2  1  1  0
 17 18  2  0
 14 15  1  0
  9  8  2  0
 15 16  2  0
 16  6  1  0
  6  7  2  0
 18 29  1  0
 29 31  1  0
 31 34  1  0
 34 17  1  0
 18 19  1  0
  7  8  1  0
 29 30  2  0
  9 15  1  0
 31 32  1  0
  6  5  1  0
 31 33  1  0
 19 20  1  0
  5  4  1  0
 20 21  1  0
 21 26  1  0
 10 11  2  0
  4  3  1  0
 10  9  1  0
  3  2  2  0
  2 17  1  0
 21 22  1  0
 26 27  2  0
 25 23  2  0
 23 22  1  0
 11 12  1  0
 26 28  1  0
 12 13  2  0
 23 24  1  0
 20 48  1  0
 10 43  1  0
 11 44  1  0
 16 45  1  0
  7 41  1  0
  8 42  1  0
  4 39  1  0
  4 40  1  0
  3 38  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 32 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 33 59  1  0
 33 60  1  0
 19 46  1  0
 19 47  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 28 54  1  0
 24 52  1  0
 24 53  1  0
M  END


  Mrv1652306212102563D          

 60 62  0  0  0  0            999 V2000
   -2.0990   -2.0955   -1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -1.8745   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -0.7064   -2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    0.5465   -2.6538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2370    1.6987   -2.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322    2.1359   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    3.4005   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422    3.9771    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511    3.2824    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    3.8284    2.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    3.1060    3.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    1.7615    3.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    1.1062    4.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2711    2.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    2.0208    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213    1.4383    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -2.9984   -1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -3.9347   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -4.2046    0.4037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6043   -3.0064    1.2394 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3378   -3.3086    2.5042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3148   -2.0592    3.3935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6274   -2.4166    4.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -1.3845    5.7070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336   -3.5521    5.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -3.7030    2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258   -3.4681    1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -4.3669    3.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -4.7954   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -5.7855   -0.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -4.2837   -2.5997 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4263   -3.8826   -2.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664   -5.2808   -3.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -3.1073   -2.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -1.7512   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -3.1496   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833   -1.5538   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -0.6130   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    0.5736   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.6176   -3.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    3.9436   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    4.9621    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    4.8165    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    3.4773    4.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    0.4485    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -4.9576    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064   -4.6473    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241   -2.6540    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -4.1528    2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -1.5983    3.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -1.3113    3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -0.4316    5.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -1.5456    6.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -4.4057    4.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -3.3952   -3.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -4.7484   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -3.1611   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -5.5491   -3.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -4.8503   -4.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   -6.2029   -3.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  2  0  0  0  0
 14 15  1  0  0  0  0
  9  8  2  0  0  0  0
 15 16  2  0  0  0  0
 16  6  1  0  0  0  0
  6  7  2  0  0  0  0
 18 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 34  1  0  0  0  0
 34 17  1  0  0  0  0
 18 19  1  0  0  0  0
  7  8  1  0  0  0  0
 29 30  2  0  0  0  0
  9 15  1  0  0  0  0
 31 32  1  0  0  0  0
  6  5  1  0  0  0  0
 31 33  1  0  0  0  0
 19 20  1  0  0  0  0
  5  4  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 10 11  2  0  0  0  0
  4  3  1  0  0  0  0
 10  9  1  0  0  0  0
  3  2  2  0  0  0  0
  2 17  1  0  0  0  0
 21 22  1  0  0  0  0
 26 27  2  0  0  0  0
 25 23  2  0  0  0  0
 23 22  1  0  0  0  0
 11 12  1  0  0  0  0
 26 28  1  0  0  0  0
 12 13  2  0  0  0  0
 23 24  1  0  0  0  0
 20 48  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 16 45  1  0  0  0  0
  7 41  1  0  0  0  0
  8 42  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  3 38  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 28 54  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C([H])([H])C1=C(OC(C1=O)(C([H])([H])[H])C([H])([H])[H])C(=C(/[H])C([H])([H])OC1=C([H])C([H])=C2C([H])=C([H])C(=O)OC2=C1[H])\C([H])([H])[H])C([H])([H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O8/c1-13(8-9-32-15-6-4-14-5-7-20(28)33-18(14)10-15)21-16(22(29)24(2,3)34-21)12-26-17(23(30)31)11-19(25)27/h4-8,10,17,26H,9,11-12H2,1-3H3,(H2,25,27)(H,30,31)/b13-8+/t17-/m0/s1

> <INCHI_KEY>
DNNIODSLQOSEQK-YJJOXIQCSA-N

> <FORMULA>
C24H26N2O8

> <MOLECULAR_WEIGHT>
470.478

> <EXACT_MASS>
470.168915805

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.96317455927603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-carbamoyl-2-[({5,5-dimethyl-4-oxo-2-[(2E)-4-[(2-oxo-2H-chromen-7-yl)oxy]but-2-en-2-yl]-4,5-dihydrofuran-3-yl}methyl)amino]propanoic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
-1.4014673383431921

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.110574102137466

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6460553606071544

> <JCHEM_PKA_STRONGEST_BASIC>
8.54929643837258

> <JCHEM_POLAR_SURFACE_AREA>
154.25

> <JCHEM_REFRACTIVITY>
122.93339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-carbamoyl-2-[({5,5-dimethyl-4-oxo-2-[(2E)-4-[(2-oxochromen-7-yl)oxy]but-2-en-2-yl]furan-3-yl}methyl)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
   -2.0990   -2.0955   -1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -1.8745   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -0.7064   -2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    0.5465   -2.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    1.6987   -2.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322    2.1359   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    3.4005   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422    3.9771    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511    3.2824    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    3.8284    2.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    3.1060    3.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    1.7615    3.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    1.1062    4.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2711    2.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    2.0208    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213    1.4383    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -2.9984   -1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -3.9347   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -4.2046    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -3.0064    1.2394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378   -3.3086    2.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -2.0592    3.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274   -2.4166    4.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -1.3845    5.7070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336   -3.5521    5.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -3.7030    2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258   -3.4681    1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -4.3669    3.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -4.7954   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -5.7855   -0.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -4.2837   -2.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -3.8826   -2.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664   -5.2808   -3.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -3.1073   -2.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -1.7512   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -3.1496   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833   -1.5538   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -0.6130   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    0.5736   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.6176   -3.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    3.9436   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    4.9621    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    4.8165    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    3.4773    4.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    0.4485    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -4.9576    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064   -4.6473    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241   -2.6540    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -4.1528    2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -1.5983    3.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -1.3113    3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -0.4316    5.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -1.5456    6.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -4.4057    4.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -3.3952   -3.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -4.7484   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -3.1611   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -5.5491   -3.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -4.8503   -4.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   -6.2029   -3.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0
  2  1  1  0
 17 18  2  0
 14 15  1  0
  9  8  2  0
 15 16  2  0
 16  6  1  0
  6  7  2  0
 18 29  1  0
 29 31  1  0
 31 34  1  0
 34 17  1  0
 18 19  1  0
  7  8  1  0
 29 30  2  0
  9 15  1  0
 31 32  1  0
  6  5  1  0
 31 33  1  0
 19 20  1  0
  5  4  1  0
 20 21  1  0
 21 26  1  0
 10 11  2  0
  4  3  1  0
 10  9  1  0
  3  2  2  0
  2 17  1  0
 21 22  1  0
 26 27  2  0
 25 23  2  0
 23 22  1  0
 11 12  1  0
 26 28  1  0
 12 13  2  0
 23 24  1  0
 20 48  1  0
 10 43  1  0
 11 44  1  0
 16 45  1  0
  7 41  1  0
  8 42  1  0
  4 39  1  0
  4 40  1  0
  3 38  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 32 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 33 59  1  0
 33 60  1  0
 19 46  1  0
 19 47  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 28 54  1  0
 24 52  1  0
 24 53  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.099  -2.095  -1.555  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.661  -1.875  -1.950  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.235  -0.706  -2.478  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.042   0.547  -2.654  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.237   1.699  -2.382  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.132   2.136  -1.091  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.455   3.401  -0.954  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.642   3.977   0.307  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.251   3.282   1.450  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.424   3.828   2.785  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.050   3.106   3.846  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.535   1.762   3.714  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.842   1.106   4.706  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.714   1.271   2.429  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.321   2.021   1.302  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.521   1.438   0.050  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.258  -2.998  -1.816  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.293  -3.935  -0.860  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.440  -4.205   0.404  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.604  -3.006   1.239  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.338  -3.309   2.504  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.315  -2.059   3.393  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.627  -2.417   4.828  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.563  -1.385   5.707  0.00  0.00           N+0
HETATM   25  O   UNK     0      -1.934  -3.552   5.184  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.811  -3.703   2.228  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.426  -3.468   1.196  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.400  -4.367   3.253  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.388  -4.795  -1.309  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.765  -5.785  -0.698  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.968  -4.284  -2.600  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.426  -3.883  -2.431  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.766  -5.281  -3.732  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.183  -3.107  -2.860  0.00  0.00           O+0
HETATM   35  H   UNK     0      -2.277  -1.751  -0.533  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.385  -3.150  -1.633  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.783  -1.554  -2.217  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.803  -0.613  -2.796  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.972   0.574  -2.076  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.327   0.618  -3.710  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.767   3.944  -1.843  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.096   4.962   0.377  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.856   4.816   2.901  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.165   3.477   4.857  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.960   0.449   0.003  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.101  -4.958   0.990  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.406  -4.647   0.142  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.324  -2.654   1.471  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.835  -4.153   2.993  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.319  -1.598   3.389  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.040  -1.311   3.051  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.325  -0.432   5.423  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.769  -1.546   6.683  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.856  -4.406   4.079  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.803  -3.395  -3.337  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.059  -4.748  -2.209  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.544  -3.161  -1.614  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.709  -5.549  -3.836  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.077  -4.850  -4.690  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.332  -6.203  -3.561  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3   17                                                  
CONECT    3    4    2   38                                                  
CONECT    4    5    3   39   40                                             
CONECT    5    6    4                                                       
CONECT    6   16    7    5                                                  
CONECT    7    6    8   41                                                  
CONECT    8    9    7   42                                                  
CONECT    9    8   15   10                                                  
CONECT   10   11    9   43                                                  
CONECT   11   10   12   44                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16    9                                                  
CONECT   16   15    6   45                                                  
CONECT   17   18   34    2                                                  
CONECT   18   17   29   19                                                  
CONECT   19   18   20   46   47                                             
CONECT   20   19   21   48                                                  
CONECT   21   20   26   22   49                                             
CONECT   22   21   23   50   51                                             
CONECT   23   25   22   24                                                  
CONECT   24   23   52   53                                                  
CONECT   25   23                                                            
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   54                                                       
CONECT   29   18   31   30                                                  
CONECT   30   29                                                            
CONECT   31   29   34   32   33                                             
CONECT   32   31   55   56   57                                             
CONECT   33   31   58   59   60                                             
CONECT   34   31   17                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   16                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   22                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   28                                                            
CONECT   55   32                                                            
CONECT   56   32                                                            
CONECT   57   32                                                            
CONECT   58   33                                                            
CONECT   59   33                                                            
CONECT   60   33                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

RDKit          3D

60 62  0  0  0  0  0  0  0  0999 V2000
   -2.0990   -2.0955   -1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -1.8745   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -0.7064   -2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    0.5465   -2.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    1.6987   -2.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322    2.1359   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    3.4005   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422    3.9771    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511    3.2824    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    3.8284    2.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    3.1060    3.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    1.7615    3.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    1.1062    4.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2711    2.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    2.0208    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213    1.4383    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -2.9984   -1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -3.9347   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -4.2046    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -3.0064    1.2394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378   -3.3086    2.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -2.0592    3.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274   -2.4166    4.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -1.3845    5.7070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336   -3.5521    5.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -3.7030    2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258   -3.4681    1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -4.3669    3.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -4.7954   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -5.7855   -0.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -4.2837   -2.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -3.8826   -2.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664   -5.2808   -3.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -3.1073   -2.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -1.7512   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -3.1496   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833   -1.5538   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -0.6130   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    0.5736   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.6176   -3.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    3.9436   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    4.9621    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    4.8165    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    3.4773    4.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    0.4485    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -4.9576    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064   -4.6473    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241   -2.6540    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -4.1528    2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -1.5983    3.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -1.3113    3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -0.4316    5.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -1.5456    6.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -4.4057    4.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -3.3952   -3.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -4.7484   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -3.1611   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -5.5491   -3.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -4.8503   -4.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   -6.2029   -3.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0
  2  1  1  0
 17 18  2  0
 14 15  1  0
  9  8  2  0
 15 16  2  0
 16  6  1  0
  6  7  2  0
 18 29  1  0
 29 31  1  0
 31 34  1  0
 34 17  1  0
 18 19  1  0
  7  8  1  0
 29 30  2  0
  9 15  1  0
 31 32  1  0
  6  5  1  0
 31 33  1  0
 19 20  1  0
  5  4  1  0
 20 21  1  0
 21 26  1  0
 10 11  2  0
  4  3  1  0
 10  9  1  0
  3  2  2  0
  2 17  1  0
 21 22  1  0
 26 27  2  0
 25 23  2  0
 23 22  1  0
 11 12  1  0
 26 28  1  0
 12 13  2  0
 23 24  1  0
 20 48  1  0
 10 43  1  0
 11 44  1  0
 16 45  1  0
  7 41  1  0
  8 42  1  0
  4 39  1  0
  4 40  1  0
  3 38  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 32 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 33 59  1  0
 33 60  1  0
 19 46  1  0
 19 47  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 28 54  1  0
 24 52  1  0
 24 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆N₂O₈

Average Mass

470.4780 Da

Monoisotopic Mass

470.16892 Da

IUPAC Name

(2S)-3-carbamoyl-2-[({5,5-dimethyl-4-oxo-2-[(2E)-4-[(2-oxo-2H-chromen-7-yl)oxy]but-2-en-2-yl]-4,5-dihydrofuran-3-yl}methyl)amino]propanoic acid

Traditional Name

(2S)-3-carbamoyl-2-[({5,5-dimethyl-4-oxo-2-[(2E)-4-[(2-oxochromen-7-yl)oxy]but-2-en-2-yl]furan-3-yl}methyl)amino]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]([H])(N([H])C([H])([H])C1=C(OC(C1=O)(C([H])([H])[H])C([H])([H])[H])C(=C(/[H])C([H])([H])OC1=C([H])C([H])=C2C([H])=C([H])C(=O)OC2=C1[H])\C([H])([H])[H])C([H])([H])C(=O)N([H])[H]

InChI Identifier

InChI=1S/C24H26N2O8/c1-13(8-9-32-15-6-4-14-5-7-20(28)33-18(14)10-15)21-16(22(29)24(2,3)34-21)12-26-17(23(30)31)11-19(25)27/h4-8,10,17,26H,9,11-12H2,1-3H3,(H2,25,27)(H,30,31)/b13-8+/t17-/m0/s1

InChI Key

DNNIODSLQOSEQK-YJJOXIQCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Geijera parviflora	JEOL database	Shou, Q., et al, J. Nat. Prod. 76, 1384 (2013)

Chemical Taxonomy

Classification

Not classified

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	1.46	ALOGPS
logP	-1.4	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	1.65	ChemAxon
pKa (Strongest Basic)	8.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	154.25 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	122.93 m³·mol⁻¹	ChemAxon
Polarizability	47.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Shou, Q., et al. (2013). Shou, Q., et al, J. Nat. Prod. 76, 1384 (2013). J. Nat. Prod..

Showing NP-Card for parvifloranine B (NP0043571)

MOL for NP0043571 (parvifloranine B)

3D MOL for NP0043571 (parvifloranine B)

3D SDF for NP0043571 (parvifloranine B)

3D-SDF for NP0043571 (parvifloranine B)

PDB for NP0043571 (parvifloranine B)

3D PDB for NP0043571 (parvifloranine B)

SMILES for NP0043571 (parvifloranine B)

INCHI for NP0043571 (parvifloranine B)

Structure for NP0043571 (parvifloranine B)

3D Structure for NP0043571 (parvifloranine B)