NP-MRD: Showing NP-Card for BE-52440B (NP0003431)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 00:41:18 UTC

Updated at

2021-07-15 16:46:25 UTC

NP-MRD ID

NP0003431

Secondary Accession Numbers

None

Natural Product Identification

Common Name

BE-52440B

Provided By

NPAtlas

Description

BE-52440B is found in Streptomyces and Streptomyces sp. A52440. Based on a literature review very few articles have been published on methyl 2-[(1S,3S,10aR)-4a-{[(1S,3S,10aR)-9,10a-dihydroxy-3-(2-hydroxyethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117093D          

 81 86  0  0  0  0            999 V2000
   -1.5088    6.7307    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    5.6776   -0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    4.3631    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606    4.1725    1.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134    3.3720   -0.4361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9099    1.9751    0.0344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5156    1.4261   -0.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3896   -0.0347    0.2210 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2500   -0.3347    0.8306 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -0.2226   -0.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8919    1.2167   -0.5568 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3434    2.1101    0.5437 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0296    3.3047   -0.1005 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0768    4.0591   -1.0203 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8195    5.1254   -1.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    1.6033    1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    0.2980    1.7560 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2296    0.0117    2.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -0.5690    0.5578 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9820   -0.2228   -0.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -2.0002    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -2.5111    1.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689   -2.9110   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382   -4.2328   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290   -4.6724    0.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -5.0713   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -4.6164   -2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -3.3137   -2.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -2.4454   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -1.0691   -1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.5284   -2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -0.8042   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -0.2176   -2.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -2.2254   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -3.0583   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368   -4.3902   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -4.9169   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -4.1200    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633   -4.6991    1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378   -2.7848    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703   -1.8540    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   -2.2640    2.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -0.4582    1.3342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6274   -0.3408    2.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453    0.4058    1.4831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6661    0.0460    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    1.7632    1.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    7.2821    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    7.4811   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    6.4234    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837    3.7078   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336    3.3735   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451    1.3602   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    2.0620    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    1.5779   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    1.1665   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221    1.6194   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    2.5138    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891    2.9334   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    3.9819    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    4.3767   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    3.4294   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    5.5006   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    0.0241    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -1.0077    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    0.7217    2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -0.0151    3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440   -0.4673    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627   -5.6204    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -6.1059   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -5.2700   -3.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089   -2.9294   -3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -2.5999   -2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -5.0528   -2.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018   -5.9750   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -4.4057    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -0.9427    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679    0.3298    2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442   -0.4805   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987    0.8992    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878   -0.6639    1.0634 H   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  8 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47  6  1  0  0  0  0
 43  8  1  0  0  0  0
 19 10  1  0  0  0  0
 29 23  1  0  0  0  0
 40 34  1  0  0  0  0
 30 10  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  6 53  1  6  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  1  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
 15 63  1  0  0  0  0
 17 64  1  1  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 20 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 39 76  1  0  0  0  0
 44 77  1  0  0  0  0
 45 78  1  1  0  0  0
 46 79  1  0  0  0  0
 46 80  1  0  0  0  0
 46 81  1  0  0  0  0
M  END

     RDKit          3D

 81 86  0  0  0  0  0  0  0  0999 V2000
   -1.5088    6.7307    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    5.6776   -0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    4.3631    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606    4.1725    1.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134    3.3720   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    1.9751    0.0344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5156    1.4261   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -0.0347    0.2210 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2500   -0.3347    0.8306 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -0.2226   -0.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8919    1.2167   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    2.1101    0.5437 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0296    3.3047   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    4.0591   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    5.1254   -1.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    1.6033    1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    0.2980    1.7560 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2296    0.0117    2.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -0.5690    0.5578 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9820   -0.2228   -0.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -2.0002    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -2.5111    1.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689   -2.9110   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382   -4.2328   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290   -4.6724    0.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -5.0713   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -4.6164   -2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -3.3137   -2.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -2.4454   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -1.0691   -1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.5284   -2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -0.8042   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -0.2176   -2.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -2.2254   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -3.0583   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368   -4.3902   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -4.9169   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -4.1200    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633   -4.6991    1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378   -2.7848    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703   -1.8540    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   -2.2640    2.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -0.4582    1.3342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6274   -0.3408    2.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453    0.4058    1.4831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6661    0.0460    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    1.7632    1.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    7.2821    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    7.4811   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    6.4234    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837    3.7078   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336    3.3735   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451    1.3602   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    2.0620    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    1.5779   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    1.1665   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221    1.6194   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    2.5138    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891    2.9334   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    3.9819    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    4.3767   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    3.4294   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    5.5006   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    0.0241    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -1.0077    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    0.7217    2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -0.0151    3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440   -0.4673    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627   -5.6204    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -6.1059   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -5.2700   -3.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089   -2.9294   -3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -2.5999   -2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -5.0528   -2.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018   -5.9750   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -4.4057    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -0.9427    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679    0.3298    2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442   -0.4805   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987    0.8992    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878   -0.6639    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
  8 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  1
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47  6  1  0
 43  8  1  0
 19 10  1  0
 29 23  1  0
 40 34  1  0
 30 10  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  6
  7 54  1  0
  7 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  1
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 17 64  1  1
 18 65  1  0
 18 66  1  0
 18 67  1  0
 20 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  0
 39 76  1  0
 44 77  1  0
 45 78  1  1
 46 79  1  0
 46 80  1  0
 46 81  1  0
M  END


  Mrv1652307012117093D          

 81 86  0  0  0  0            999 V2000
   -1.5088    6.7307    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    5.6776   -0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    4.3631    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606    4.1725    1.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134    3.3720   -0.4361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9099    1.9751    0.0344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5156    1.4261   -0.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3896   -0.0347    0.2210 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2500   -0.3347    0.8306 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -0.2226   -0.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8919    1.2167   -0.5568 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3434    2.1101    0.5437 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0296    3.3047   -0.1005 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0768    4.0591   -1.0203 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8195    5.1254   -1.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    1.6033    1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    0.2980    1.7560 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2296    0.0117    2.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -0.5690    0.5578 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9820   -0.2228   -0.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -2.0002    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -2.5111    1.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689   -2.9110   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382   -4.2328   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290   -4.6724    0.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -5.0713   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -4.6164   -2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -3.3137   -2.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -2.4454   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -1.0691   -1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.5284   -2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -0.8042   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -0.2176   -2.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -2.2254   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -3.0583   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368   -4.3902   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -4.9169   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -4.1200    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633   -4.6991    1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378   -2.7848    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703   -1.8540    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   -2.2640    2.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -0.4582    1.3342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6274   -0.3408    2.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453    0.4058    1.4831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6661    0.0460    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    1.7632    1.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    7.2821    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    7.4811   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    6.4234    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837    3.7078   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336    3.3735   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451    1.3602   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    2.0620    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    1.5779   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    1.1665   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221    1.6194   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    2.5138    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891    2.9334   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    3.9819    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    4.3767   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    3.4294   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    5.5006   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    0.0241    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -1.0077    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    0.7217    2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -0.0151    3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440   -0.4673    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627   -5.6204    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -6.1059   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -5.2700   -3.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089   -2.9294   -3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -2.5999   -2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -5.0528   -2.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018   -5.9750   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -4.4057    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -0.9427    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679    0.3298    2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442   -0.4805   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987    0.8992    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878   -0.6639    1.0634 H   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  8 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47  6  1  0  0  0  0
 43  8  1  0  0  0  0
 19 10  1  0  0  0  0
 29 23  1  0  0  0  0
 40 34  1  0  0  0  0
 30 10  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  6 53  1  6  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  1  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
 15 63  1  0  0  0  0
 17 64  1  1  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 20 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 39 76  1  0  0  0  0
 44 77  1  0  0  0  0
 45 78  1  1  0  0  0
 46 79  1  0  0  0  0
 46 80  1  0  0  0  0
 46 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)[C@]3(O[H])[C@@]([H])(O[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[C@]3(S[C@]34C(=O)C5=C([H])C([H])=C([H])C(O[H])=C5C(=O)[C@]3(O[H])[C@@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])O[H])C4([H])[H])C([H])([H])[H])C(=O)C2=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H34O13S/c1-15-32(42)28(40)24-19(6-4-8-21(24)35)26(38)30(32,13-17(45-15)10-11-34)47-31-14-18(12-23(37)44-3)46-16(2)33(31,43)29(41)25-20(27(31)39)7-5-9-22(25)36/h4-9,15-18,34-36,42-43H,10-14H2,1-3H3/t15-,16-,17-,18-,30+,31-,32+,33+/m0/s1

> <INCHI_KEY>
FQVMROZBQLIJOI-UZPRUJGTSA-N

> <FORMULA>
C33H34O13S

> <MOLECULAR_WEIGHT>
670.68

> <EXACT_MASS>
670.172012329

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
65.19146101632916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1S,3S,4aR,10aR)-4a-{[(1S,3S,4aS,10aR)-9,10a-dihydroxy-3-(2-hydroxyethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetate

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.9139823133333336

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.370075649846823

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.768548214028835

> <JCHEM_PKA_STRONGEST_BASIC>
-2.409411368983749

> <JCHEM_POLAR_SURFACE_AREA>
214.18999999999997

> <JCHEM_REFRACTIVITY>
164.8327

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1S,3S,4aR,10aR)-4a-{[(1S,3S,4aS,10aR)-9,10a-dihydroxy-3-(2-hydroxyethyl)-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 86  0  0  0  0  0  0  0  0999 V2000
   -1.5088    6.7307    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    5.6776   -0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    4.3631    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606    4.1725    1.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134    3.3720   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    1.9751    0.0344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5156    1.4261   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -0.0347    0.2210 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2500   -0.3347    0.8306 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -0.2226   -0.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8919    1.2167   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    2.1101    0.5437 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0296    3.3047   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    4.0591   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    5.1254   -1.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    1.6033    1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    0.2980    1.7560 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2296    0.0117    2.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -0.5690    0.5578 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9820   -0.2228   -0.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -2.0002    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -2.5111    1.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689   -2.9110   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382   -4.2328   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290   -4.6724    0.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -5.0713   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -4.6164   -2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -3.3137   -2.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -2.4454   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -1.0691   -1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.5284   -2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -0.8042   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -0.2176   -2.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -2.2254   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -3.0583   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368   -4.3902   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -4.9169   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -4.1200    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633   -4.6991    1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378   -2.7848    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703   -1.8540    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   -2.2640    2.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -0.4582    1.3342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6274   -0.3408    2.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453    0.4058    1.4831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6661    0.0460    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    1.7632    1.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    7.2821    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    7.4811   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    6.4234    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837    3.7078   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336    3.3735   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451    1.3602   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    2.0620    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    1.5779   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    1.1665   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221    1.6194   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    2.5138    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891    2.9334   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    3.9819    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    4.3767   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    3.4294   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    5.5006   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    0.0241    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -1.0077    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    0.7217    2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -0.0151    3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440   -0.4673    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627   -5.6204    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -6.1059   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -5.2700   -3.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089   -2.9294   -3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -2.5999   -2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -5.0528   -2.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018   -5.9750   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -4.4057    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -0.9427    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679    0.3298    2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442   -0.4805   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987    0.8992    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878   -0.6639    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
  8 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  1
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47  6  1  0
 43  8  1  0
 19 10  1  0
 29 23  1  0
 40 34  1  0
 30 10  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  6
  7 54  1  0
  7 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  1
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 17 64  1  1
 18 65  1  0
 18 66  1  0
 18 67  1  0
 20 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  0
 39 76  1  0
 44 77  1  0
 45 78  1  1
 46 79  1  0
 46 80  1  0
 46 81  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.509   6.731   0.265  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.260   5.678  -0.260  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.165   4.363   0.211  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.361   4.173   1.141  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.013   3.372  -0.436  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.910   1.975   0.034  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.516   1.426  -0.147  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.390  -0.035   0.221  0.00  0.00           C+0
HETATM    9  S   UNK     0       0.250  -0.335   0.831  0.00  0.00           S+0
HETATM   10  C   UNK     0       1.660  -0.223  -0.149  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.892   1.217  -0.557  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.343   2.110   0.544  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.030   3.305  -0.101  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.077   4.059  -1.020  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.820   5.125  -1.546  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.185   1.603   1.466  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.190   0.298   1.756  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.230   0.012   2.887  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.980  -0.569   0.558  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.982  -0.223  -0.354  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.104  -2.000   0.811  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.401  -2.511   1.924  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.869  -2.911  -0.297  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.338  -4.233  -0.256  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.029  -4.672   0.847  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.105  -5.071  -1.309  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.409  -4.616  -2.413  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.956  -3.314  -2.434  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.174  -2.445  -1.390  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.706  -1.069  -1.392  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.319  -0.528  -2.452  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.698  -0.804  -1.023  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.712  -0.218  -2.117  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.985  -2.225  -1.002  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.749  -3.058  -2.062  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.037  -4.390  -1.996  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.566  -4.917  -0.872  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.830  -4.120   0.243  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.363  -4.699   1.355  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.538  -2.785   0.167  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.770  -1.854   1.259  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.413  -2.264   2.247  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.328  -0.458   1.334  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.627  -0.341   2.535  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.545   0.406   1.483  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.666   0.046   0.560  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.274   1.763   1.336  0.00  0.00           O+0
HETATM   48  H   UNK     0      -2.116   7.282   1.031  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.373   7.481  -0.557  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.519   6.423   0.642  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.084   3.708  -0.301  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.834   3.373  -1.547  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.545   1.360  -0.673  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.805   2.062   0.384  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.311   1.578  -1.253  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.704   1.167  -1.350  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.022   1.619  -1.095  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.442   2.514   1.052  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.889   2.933  -0.705  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.438   3.982   0.667  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.175   4.377  -0.498  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.818   3.429  -1.901  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.320   5.501  -0.787  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.211   0.024   2.162  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.805  -1.008   2.733  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.383   0.722   2.943  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.735  -0.015   3.876  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.844  -0.467   0.095  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.363  -5.620   0.871  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.435  -6.106  -1.353  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.205  -5.270  -3.276  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.409  -2.929  -3.282  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.319  -2.600  -2.955  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.846  -5.053  -2.850  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.802  -5.975  -0.800  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.628  -4.406   2.225  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.842  -0.943   2.582  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.968   0.330   2.531  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.344  -0.481  -0.354  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.299   0.899   0.245  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.388  -0.664   1.063  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   51   52                                             
CONECT    6    5    7   47   53                                             
CONECT    7    6    8   54   55                                             
CONECT    8    7    9   32   43                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   19   30                                             
CONECT   11   10   12   56   57                                             
CONECT   12   11   13   16   58                                             
CONECT   13   12   14   59   60                                             
CONECT   14   13   15   61   62                                             
CONECT   15   14   63                                                       
CONECT   16   12   17                                                       
CONECT   17   16   18   19   64                                             
CONECT   18   17   65   66   67                                             
CONECT   19   17   20   21   10                                             
CONECT   20   19   68                                                       
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   69                                                       
CONECT   26   24   27   70                                                  
CONECT   27   26   28   71                                                  
CONECT   28   27   29   72                                                  
CONECT   29   28   30   23                                                  
CONECT   30   29   31   10                                                  
CONECT   31   30                                                            
CONECT   32    8   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   40                                                  
CONECT   35   34   36   73                                                  
CONECT   36   35   37   74                                                  
CONECT   37   36   38   75                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   76                                                       
CONECT   40   38   41   34                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45    8                                             
CONECT   44   43   77                                                       
CONECT   45   43   46   47   78                                             
CONECT   46   45   79   80   81                                             
CONECT   47   45    6                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   20                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   39                                                            
CONECT   77   44                                                            
CONECT   78   45                                                            
CONECT   79   46                                                            
CONECT   80   46                                                            
CONECT   81   46                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  172    0
END

RDKit          3D

81 86  0  0  0  0  0  0  0  0999 V2000
   -1.5088    6.7307    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    5.6776   -0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    4.3631    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606    4.1725    1.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134    3.3720   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    1.9751    0.0344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5156    1.4261   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -0.0347    0.2210 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2500   -0.3347    0.8306 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -0.2226   -0.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8919    1.2167   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    2.1101    0.5437 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0296    3.3047   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    4.0591   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    5.1254   -1.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    1.6033    1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    0.2980    1.7560 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2296    0.0117    2.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -0.5690    0.5578 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9820   -0.2228   -0.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -2.0002    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -2.5111    1.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689   -2.9110   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382   -4.2328   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290   -4.6724    0.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -5.0713   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -4.6164   -2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -3.3137   -2.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -2.4454   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -1.0691   -1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.5284   -2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -0.8042   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -0.2176   -2.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -2.2254   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -3.0583   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368   -4.3902   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -4.9169   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -4.1200    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633   -4.6991    1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378   -2.7848    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703   -1.8540    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   -2.2640    2.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -0.4582    1.3342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6274   -0.3408    2.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453    0.4058    1.4831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6661    0.0460    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    1.7632    1.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    7.2821    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    7.4811   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    6.4234    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837    3.7078   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336    3.3735   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451    1.3602   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    2.0620    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    1.5779   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    1.1665   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221    1.6194   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    2.5138    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891    2.9334   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    3.9819    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    4.3767   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    3.4294   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    5.5006   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    0.0241    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -1.0077    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    0.7217    2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -0.0151    3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440   -0.4673    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627   -5.6204    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -6.1059   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -5.2700   -3.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089   -2.9294   -3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -2.5999   -2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -5.0528   -2.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018   -5.9750   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -4.4057    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -0.9427    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679    0.3298    2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442   -0.4805   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987    0.8992    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878   -0.6639    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
  8 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  1
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47  6  1  0
 43  8  1  0
 19 10  1  0
 29 23  1  0
 40 34  1  0
 30 10  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  6
  7 54  1  0
  7 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  1
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 17 64  1  1
 18 65  1  0
 18 66  1  0
 18 67  1  0
 20 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  0
 39 76  1  0
 44 77  1  0
 45 78  1  1
 46 79  1  0
 46 80  1  0
 46 81  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 2-[(1S,3S,10ar)-4a-{[(1S,3S,10ar)-9,10a-dihydroxy-3-(2-hydroxyethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]acetic acid	Generator
Methyl 2-[(1S,3S,10ar)-4a-{[(1S,3S,10ar)-9,10a-dihydroxy-3-(2-hydroxyethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulphanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]acetate	Generator
Methyl 2-[(1S,3S,10ar)-4a-{[(1S,3S,10ar)-9,10a-dihydroxy-3-(2-hydroxyethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulphanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]acetic acid	Generator

Chemical Formula

C₃₃H₃₄O₁₃S

Average Mass

670.6800 Da

Monoisotopic Mass

670.17201 Da

IUPAC Name

methyl 2-[(1S,3S,4aR,10aR)-4a-{[(1S,3S,4aS,10aR)-9,10a-dihydroxy-3-(2-hydroxyethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetate

Traditional Name

methyl [(1S,3S,4aR,10aR)-4a-{[(1S,3S,4aS,10aR)-9,10a-dihydroxy-3-(2-hydroxyethyl)-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1CC2(SC34C[C@H](CCO)O[C@@H](C)[C@@]3(O)C(=O)C3=C(C=CC=C3O)C4=O)C(=O)C3=C(C(O)=CC=C3)C(=O)[C@]2(O)[C@H](C)O1

InChI Identifier

InChI=1S/C33H34O13S/c1-15-32(42)28(40)24-19(6-4-8-21(24)35)26(38)30(32,13-17(45-15)10-11-34)47-31-14-18(12-23(37)44-3)46-16(2)33(31,43)29(41)25-20(27(31)39)7-5-9-22(25)36/h4-9,15-18,34-36,42-43H,10-14H2,1-3H3/t15-,16-,17-,18-,30?,31?,32+,33+/m0/s1

InChI Key

FQVMROZBQLIJOI-UZPRUJGTSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	10994810
Streptomyces sp. A52440	Bacteria	KNApSAcK

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	2.11	ALOGPS
logP	1.91	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	214.19 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	164.83 m³·mol⁻¹	ChemAxon
Polarizability	65.19 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA005920

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442559

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584739

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for BE-52440B (NP0003431)

MOL for NP0003431 (BE-52440B)

3D MOL for NP0003431 (BE-52440B)

3D SDF for NP0003431 (BE-52440B)

3D-SDF for NP0003431 (BE-52440B)

PDB for NP0003431 (BE-52440B)

3D PDB for NP0003431 (BE-52440B)

SMILES for NP0003431 (BE-52440B)

INCHI for NP0003431 (BE-52440B)

Structure for NP0003431 (BE-52440B)

3D Structure for NP0003431 (BE-52440B)