NP-MRD: Showing NP-Card for fimetarone A (NP0041473)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 23:22:48 UTC

Updated at

2021-06-30 00:16:00 UTC

NP-MRD ID

NP0041473

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fimetarone A

Provided By

JEOL Database JEOL Logo

Description

fimetarone A is found in Fimetariella sp. fimetarone A was first documented in 2012 (Li, E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101223D          

 74 78  0  0  0  0            999 V2000
    4.5120    1.9840   -4.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    2.0643   -3.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    3.3123   -2.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    4.3391   -3.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    3.2921   -2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    4.2806   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    4.3409   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    5.2385    0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    6.2373    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    3.4122   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    3.4348    0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    2.4491   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    1.5776   -1.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    2.3672   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    1.3750   -3.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    0.0555   -3.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -0.5773   -1.7827 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7690   -1.8807   -1.4051 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5159   -2.6035   -0.2850 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6647   -1.7691    0.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -1.2876    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -0.8152    2.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264   -0.8761    3.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -0.2778    3.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    0.1488    4.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690    0.7376    5.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -0.2197    2.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -0.6939    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237   -0.5400    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    0.5485    0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -1.7579    0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -1.7374   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -1.2083    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -1.6169   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -1.7280   -1.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303   -2.7841   -2.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -4.0093   -2.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -2.1782   -3.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -3.1015   -5.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002   -4.0504   -4.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -3.0891   -6.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -0.8361   -4.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -0.1940   -5.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349    1.1358   -5.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659    1.8815   -6.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    1.9372   -4.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011    2.3393   -5.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054    0.9343   -4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    2.5558   -3.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636    4.9839   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    6.8613    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    6.8832    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297    5.7881    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    4.1983    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    1.8991   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -0.7859   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    0.1222   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -2.8823   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -3.5366    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -0.5023    4.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    0.0159    5.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868    1.6386    4.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    1.0351    6.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    0.1964    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6896   -1.1840    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7914   -1.3021   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711   -2.7697   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -5.0596   -4.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -4.0373   -5.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -3.7465   -4.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -0.7806   -6.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    2.3939   -6.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    1.2185   -7.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    2.6314   -6.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0  0  0  0
 27 24  2  0  0  0  0
 14  5  2  0  0  0  0
 12 10  2  0  0  0  0
 10  7  1  0  0  0  0
  7  6  2  0  0  0  0
  6  5  1  0  0  0  0
 15 14  1  0  0  0  0
 33 34  1  0  0  0  0
 12 13  1  0  0  0  0
 21 20  1  0  0  0  0
 10 11  1  0  0  0  0
 20 19  1  0  0  0  0
  7  8  1  0  0  0  0
 19 18  1  0  0  0  0
  5  3  1  0  0  0  0
 18 34  1  0  0  0  0
  8  9  1  0  0  0  0
 42 16  1  0  0  0  0
  3  4  2  0  0  0  0
 18 36  1  0  0  0  0
  3  2  1  0  0  0  0
 24 22  1  0  0  0  0
  2  1  1  0  0  0  0
 22 21  2  0  0  0  0
 44 45  1  0  0  0  0
 17 16  1  0  0  0  0
 38 39  1  0  0  0  0
 33 28  2  0  0  0  0
 39 40  1  0  0  0  0
 28 27  1  0  0  0  0
 39 41  2  0  0  0  0
 42 43  1  0  0  0  0
 36 37  2  0  0  0  0
 16 15  2  0  0  0  0
 34 35  2  0  0  0  0
 15 46  1  0  0  0  0
 28 29  1  0  0  0  0
 46 44  1  0  0  0  0
 29 30  2  0  0  0  0
 44 43  2  0  0  0  0
 29 31  1  0  0  0  0
 14 12  1  0  0  0  0
 31 32  1  0  0  0  0
 33 21  1  0  0  0  0
 24 25  1  0  0  0  0
 42 38  2  0  0  0  0
 25 26  1  0  0  0  0
 38 36  1  0  0  0  0
 22 23  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 27 64  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 43 71  1  0  0  0  0
  6 50  1  0  0  0  0
 13 55  1  0  0  0  0
 11 54  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 45 72  1  0  0  0  0
 45 73  1  0  0  0  0
 45 74  1  0  0  0  0
 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
 40 70  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 23 60  1  0  0  0  0
M  END

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
    4.5120    1.9840   -4.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    2.0643   -3.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    3.3123   -2.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    4.3391   -3.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    3.2921   -2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    4.2806   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    4.3409   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    5.2385    0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    6.2373    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    3.4122   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    3.4348    0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    2.4491   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    1.5776   -1.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    2.3672   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    1.3750   -3.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    0.0555   -3.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -0.5773   -1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   -1.8807   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159   -2.6035   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647   -1.7691    0.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -1.2876    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -0.8152    2.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264   -0.8761    3.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -0.2778    3.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    0.1488    4.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690    0.7376    5.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -0.2197    2.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -0.6939    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237   -0.5400    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    0.5485    0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -1.7579    0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -1.7374   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -1.2083    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -1.6169   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -1.7280   -1.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303   -2.7841   -2.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -4.0093   -2.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -2.1782   -3.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -3.1015   -5.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002   -4.0504   -4.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -3.0891   -6.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -0.8361   -4.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -0.1940   -5.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349    1.1358   -5.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659    1.8815   -6.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    1.9372   -4.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011    2.3393   -5.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054    0.9343   -4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    2.5558   -3.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636    4.9839   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    6.8613    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    6.8832    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297    5.7881    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    4.1983    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    1.8991   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -0.7859   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    0.1222   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -2.8823   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -3.5366    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -0.5023    4.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    0.0159    5.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868    1.6386    4.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    1.0351    6.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    0.1964    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6896   -1.1840    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7914   -1.3021   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711   -2.7697   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -5.0596   -4.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -4.0373   -5.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -3.7465   -4.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -0.7806   -6.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    2.3939   -6.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    1.2185   -7.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    2.6314   -6.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 27 24  2  0
 14  5  2  0
 12 10  2  0
 10  7  1  0
  7  6  2  0
  6  5  1  0
 15 14  1  0
 33 34  1  0
 12 13  1  0
 21 20  1  0
 10 11  1  0
 20 19  1  0
  7  8  1  0
 19 18  1  0
  5  3  1  0
 18 34  1  0
  8  9  1  0
 42 16  1  0
  3  4  2  0
 18 36  1  0
  3  2  1  0
 24 22  1  0
  2  1  1  0
 22 21  2  0
 44 45  1  0
 17 16  1  0
 38 39  1  0
 33 28  2  0
 39 40  1  0
 28 27  1  0
 39 41  2  0
 42 43  1  0
 36 37  2  0
 16 15  2  0
 34 35  2  0
 15 46  1  0
 28 29  1  0
 46 44  1  0
 29 30  2  0
 44 43  2  0
 29 31  1  0
 14 12  1  0
 31 32  1  0
 33 21  1  0
 24 25  1  0
 42 38  2  0
 25 26  1  0
 38 36  1  0
 22 23  1  0
 17 56  1  0
 17 57  1  0
 27 64  1  0
 19 58  1  0
 19 59  1  0
 43 71  1  0
  6 50  1  0
 13 55  1  0
 11 54  1  0
  9 51  1  0
  9 52  1  0
  9 53  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 45 72  1  0
 45 73  1  0
 45 74  1  0
 40 68  1  0
 40 69  1  0
 40 70  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 23 60  1  0
M  END


  Mrv1652306212101223D          

 74 78  0  0  0  0            999 V2000
    4.5120    1.9840   -4.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    2.0643   -3.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    3.3123   -2.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    4.3391   -3.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    3.2921   -2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    4.2806   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    4.3409   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    5.2385    0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    6.2373    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    3.4122   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    3.4348    0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    2.4491   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    1.5776   -1.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    2.3672   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    1.3750   -3.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    0.0555   -3.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -0.5773   -1.7827 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7690   -1.8807   -1.4051 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5159   -2.6035   -0.2850 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6647   -1.7691    0.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -1.2876    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -0.8152    2.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264   -0.8761    3.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -0.2778    3.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    0.1488    4.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690    0.7376    5.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -0.2197    2.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -0.6939    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237   -0.5400    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    0.5485    0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -1.7579    0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -1.7374   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -1.2083    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -1.6169   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -1.7280   -1.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303   -2.7841   -2.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -4.0093   -2.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -2.1782   -3.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -3.1015   -5.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002   -4.0504   -4.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -3.0891   -6.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -0.8361   -4.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -0.1940   -5.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349    1.1358   -5.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659    1.8815   -6.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    1.9372   -4.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011    2.3393   -5.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054    0.9343   -4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    2.5558   -3.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636    4.9839   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    6.8613    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    6.8832    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297    5.7881    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    4.1983    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    1.8991   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -0.7859   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    0.1222   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -2.8823   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -3.5366    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -0.5023    4.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    0.0159    5.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868    1.6386    4.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    1.0351    6.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    0.1964    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6896   -1.1840    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7914   -1.3021   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711   -2.7697   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -5.0596   -4.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -4.0373   -5.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -3.7465   -4.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -0.7806   -6.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    2.3939   -6.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    1.2185   -7.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    2.6314   -6.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0  0  0  0
 27 24  2  0  0  0  0
 14  5  2  0  0  0  0
 12 10  2  0  0  0  0
 10  7  1  0  0  0  0
  7  6  2  0  0  0  0
  6  5  1  0  0  0  0
 15 14  1  0  0  0  0
 33 34  1  0  0  0  0
 12 13  1  0  0  0  0
 21 20  1  0  0  0  0
 10 11  1  0  0  0  0
 20 19  1  0  0  0  0
  7  8  1  0  0  0  0
 19 18  1  0  0  0  0
  5  3  1  0  0  0  0
 18 34  1  0  0  0  0
  8  9  1  0  0  0  0
 42 16  1  0  0  0  0
  3  4  2  0  0  0  0
 18 36  1  0  0  0  0
  3  2  1  0  0  0  0
 24 22  1  0  0  0  0
  2  1  1  0  0  0  0
 22 21  2  0  0  0  0
 44 45  1  0  0  0  0
 17 16  1  0  0  0  0
 38 39  1  0  0  0  0
 33 28  2  0  0  0  0
 39 40  1  0  0  0  0
 28 27  1  0  0  0  0
 39 41  2  0  0  0  0
 42 43  1  0  0  0  0
 36 37  2  0  0  0  0
 16 15  2  0  0  0  0
 34 35  2  0  0  0  0
 15 46  1  0  0  0  0
 28 29  1  0  0  0  0
 46 44  1  0  0  0  0
 29 30  2  0  0  0  0
 44 43  2  0  0  0  0
 29 31  1  0  0  0  0
 14 12  1  0  0  0  0
 31 32  1  0  0  0  0
 33 21  1  0  0  0  0
 24 25  1  0  0  0  0
 42 38  2  0  0  0  0
 25 26  1  0  0  0  0
 38 36  1  0  0  0  0
 22 23  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 27 64  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 43 71  1  0  0  0  0
  6 50  1  0  0  0  0
 13 55  1  0  0  0  0
 11 54  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 45 72  1  0  0  0  0
 45 73  1  0  0  0  0
 45 74  1  0  0  0  0
 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
 40 70  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 23 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041473

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C(=C(C([H])=C1OC([H])([H])[H])C(=O)OC([H])([H])[H])C1=C2C(C([H])=C(O1)C([H])([H])[H])=C(C(=O)C([H])([H])[H])C(=O)[C@]1(C(=O)C3=C(C([H])=C(OC([H])([H])[H])C(O[H])=C3OC1([H])[H])C(=O)OC([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H28O14/c1-12-7-14-17(26(46-12)21-15(30(39)43-5)8-18(41-3)23(34)25(21)36)10-32(28(37)20(14)13(2)33)11-45-27-22(29(32)38)16(31(40)44-6)9-19(42-4)24(27)35/h7-9,34-36H,10-11H2,1-6H3/t32-/m0/s1

> <INCHI_KEY>
NWVPOZIMSIJNJH-YTTGMZPUSA-N

> <FORMULA>
C32H28O14

> <MOLECULAR_WEIGHT>
636.562

> <EXACT_MASS>
636.147905582

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
61.86200887405156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3R)-5'-acetyl-1'-[2,3-dihydroxy-4-methoxy-6-(methoxycarbonyl)phenyl]-8-hydroxy-7-methoxy-3'-methyl-4,6'-dioxo-2,4,6',8'-tetrahydrospiro[1-benzopyran-3,7'-isochromene]-5-carboxylate

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.064808225000001

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.259424329391548

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.649534992661395

> <JCHEM_PKA_STRONGEST_BASIC>
-4.402229807586392

> <JCHEM_POLAR_SURFACE_AREA>
201.42

> <JCHEM_REFRACTIVITY>
161.67289999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3R)-5'-acetyl-1'-[2,3-dihydroxy-4-methoxy-6-(methoxycarbonyl)phenyl]-8-hydroxy-7-methoxy-3'-methyl-4,6'-dioxo-2H,8'H-spiro[1-benzopyran-3,7'-isochromene]-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
    4.5120    1.9840   -4.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    2.0643   -3.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    3.3123   -2.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    4.3391   -3.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    3.2921   -2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    4.2806   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    4.3409   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    5.2385    0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    6.2373    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    3.4122   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    3.4348    0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    2.4491   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    1.5776   -1.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    2.3672   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    1.3750   -3.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    0.0555   -3.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -0.5773   -1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   -1.8807   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159   -2.6035   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647   -1.7691    0.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -1.2876    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -0.8152    2.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264   -0.8761    3.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -0.2778    3.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    0.1488    4.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690    0.7376    5.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -0.2197    2.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -0.6939    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237   -0.5400    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    0.5485    0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -1.7579    0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -1.7374   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -1.2083    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -1.6169   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -1.7280   -1.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303   -2.7841   -2.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -4.0093   -2.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -2.1782   -3.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -3.1015   -5.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002   -4.0504   -4.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -3.0891   -6.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -0.8361   -4.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -0.1940   -5.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349    1.1358   -5.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659    1.8815   -6.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    1.9372   -4.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011    2.3393   -5.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054    0.9343   -4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    2.5558   -3.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636    4.9839   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    6.8613    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    6.8832    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297    5.7881    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    4.1983    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    1.8991   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -0.7859   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    0.1222   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -2.8823   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -3.5366    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -0.5023    4.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    0.0159    5.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868    1.6386    4.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    1.0351    6.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    0.1964    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6896   -1.1840    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7914   -1.3021   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711   -2.7697   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -5.0596   -4.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -4.0373   -5.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -3.7465   -4.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -0.7806   -6.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    2.3939   -6.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    1.2185   -7.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    2.6314   -6.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 27 24  2  0
 14  5  2  0
 12 10  2  0
 10  7  1  0
  7  6  2  0
  6  5  1  0
 15 14  1  0
 33 34  1  0
 12 13  1  0
 21 20  1  0
 10 11  1  0
 20 19  1  0
  7  8  1  0
 19 18  1  0
  5  3  1  0
 18 34  1  0
  8  9  1  0
 42 16  1  0
  3  4  2  0
 18 36  1  0
  3  2  1  0
 24 22  1  0
  2  1  1  0
 22 21  2  0
 44 45  1  0
 17 16  1  0
 38 39  1  0
 33 28  2  0
 39 40  1  0
 28 27  1  0
 39 41  2  0
 42 43  1  0
 36 37  2  0
 16 15  2  0
 34 35  2  0
 15 46  1  0
 28 29  1  0
 46 44  1  0
 29 30  2  0
 44 43  2  0
 29 31  1  0
 14 12  1  0
 31 32  1  0
 33 21  1  0
 24 25  1  0
 42 38  2  0
 25 26  1  0
 38 36  1  0
 22 23  1  0
 17 56  1  0
 17 57  1  0
 27 64  1  0
 19 58  1  0
 19 59  1  0
 43 71  1  0
  6 50  1  0
 13 55  1  0
 11 54  1  0
  9 51  1  0
  9 52  1  0
  9 53  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 45 72  1  0
 45 73  1  0
 45 74  1  0
 40 68  1  0
 40 69  1  0
 40 70  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 23 60  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       4.512   1.984  -4.047  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.429   2.064  -3.120  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.925   3.312  -2.972  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.361   4.339  -3.466  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.807   3.292  -2.003  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.835   4.281  -0.996  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.823   4.341  -0.040  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.733   5.239   0.991  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.746   6.237   1.058  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.217   3.412  -0.108  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.232   3.435   0.816  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.260   2.449  -1.112  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.314   1.578  -1.153  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.751   2.367  -2.079  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.625   1.375  -3.159  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.885   0.056  -3.015  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.474  -0.577  -1.783  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.769  -1.881  -1.405  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.516  -2.603  -0.285  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.665  -1.769   0.865  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.473  -1.288   1.348  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.471  -0.815   2.665  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.626  -0.876   3.404  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.681  -0.278   3.252  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.530   0.149   4.545  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.669   0.738   5.164  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.849  -0.220   2.500  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.856  -0.694   1.175  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.124  -0.540   0.454  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.585   0.549   0.152  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.699  -1.758   0.339  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.931  -1.737  -0.381  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.695  -1.208   0.581  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.617  -1.617  -0.849  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.622  -1.728  -1.542  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.730  -2.784  -2.623  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.816  -4.009  -2.514  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.552  -2.178  -3.979  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.261  -3.102  -5.116  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.900  -4.050  -4.967  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.951  -3.089  -6.136  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.591  -0.836  -4.150  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.324  -0.194  -5.439  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.135   1.136  -5.491  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.166   1.882  -6.750  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.198   1.937  -4.358  0.00  0.00           O+0
HETATM   47  H   UNK     0       4.201   2.339  -5.034  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.805   0.934  -4.134  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.370   2.556  -3.680  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.664   4.984  -0.991  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.745   6.861   0.158  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.521   6.883   1.912  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.730   5.788   1.229  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.029   4.198   1.393  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.993   1.899  -0.521  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.533  -0.786  -1.998  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.478   0.122  -0.941  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.526  -2.882  -0.611  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.021  -3.537   0.020  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.402  -0.502   4.278  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.488   0.016   5.248  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.987   1.639   4.629  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.382   1.035   6.177  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.768   0.196   2.904  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.690  -1.184   0.181  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.791  -1.302  -1.376  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.271  -2.770  -0.501  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.525  -5.060  -4.780  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.491  -4.037  -5.887  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.555  -3.747  -4.146  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.265  -0.781  -6.350  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.129   2.394  -6.665  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.212   1.218  -7.620  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.609   2.631  -6.939  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5   14    6    3                                                  
CONECT    6    7    5   50                                                  
CONECT    7   10    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   51   52   53                                             
CONECT   10   12    7   11                                                  
CONECT   11   10   54                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12   55                                                       
CONECT   14    5   15   12                                                  
CONECT   15   14   16   46                                                  
CONECT   16   42   17   15                                                  
CONECT   17   18   16   56   57                                             
CONECT   18   17   19   34   36                                             
CONECT   19   20   18   58   59                                             
CONECT   20   21   19                                                       
CONECT   21   20   22   33                                                  
CONECT   22   24   21   23                                                  
CONECT   23   22   60                                                       
CONECT   24   27   22   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   61   62   63                                             
CONECT   27   24   28   64                                                  
CONECT   28   33   27   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   65   66   67                                             
CONECT   33   34   28   21                                                  
CONECT   34   33   18   35                                                  
CONECT   35   34                                                            
CONECT   36   18   37   38                                                  
CONECT   37   36                                                            
CONECT   38   39   42   36                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   68   69   70                                             
CONECT   41   39                                                            
CONECT   42   16   43   38                                                  
CONECT   43   42   44   71                                                  
CONECT   44   45   46   43                                                  
CONECT   45   44   72   73   74                                             
CONECT   46   15   44                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    6                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   11                                                            
CONECT   55   13                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   23                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   40                                                            
CONECT   69   40                                                            
CONECT   70   40                                                            
CONECT   71   43                                                            
CONECT   72   45                                                            
CONECT   73   45                                                            
CONECT   74   45                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  156    0
END

RDKit          3D

74 78  0  0  0  0  0  0  0  0999 V2000
    4.5120    1.9840   -4.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    2.0643   -3.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    3.3123   -2.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    4.3391   -3.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    3.2921   -2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    4.2806   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    4.3409   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    5.2385    0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    6.2373    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    3.4122   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    3.4348    0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    2.4491   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    1.5776   -1.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    2.3672   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    1.3750   -3.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    0.0555   -3.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -0.5773   -1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   -1.8807   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159   -2.6035   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647   -1.7691    0.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -1.2876    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -0.8152    2.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264   -0.8761    3.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -0.2778    3.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    0.1488    4.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690    0.7376    5.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -0.2197    2.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -0.6939    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237   -0.5400    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    0.5485    0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -1.7579    0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -1.7374   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -1.2083    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -1.6169   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -1.7280   -1.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303   -2.7841   -2.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -4.0093   -2.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -2.1782   -3.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -3.1015   -5.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002   -4.0504   -4.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -3.0891   -6.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -0.8361   -4.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -0.1940   -5.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349    1.1358   -5.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659    1.8815   -6.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    1.9372   -4.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011    2.3393   -5.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054    0.9343   -4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    2.5558   -3.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636    4.9839   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    6.8613    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    6.8832    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297    5.7881    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    4.1983    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    1.8991   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -0.7859   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    0.1222   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -2.8823   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -3.5366    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -0.5023    4.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    0.0159    5.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868    1.6386    4.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    1.0351    6.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    0.1964    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6896   -1.1840    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7914   -1.3021   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711   -2.7697   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -5.0596   -4.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -4.0373   -5.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -3.7465   -4.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -0.7806   -6.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    2.3939   -6.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    1.2185   -7.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    2.6314   -6.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 27 24  2  0
 14  5  2  0
 12 10  2  0
 10  7  1  0
  7  6  2  0
  6  5  1  0
 15 14  1  0
 33 34  1  0
 12 13  1  0
 21 20  1  0
 10 11  1  0
 20 19  1  0
  7  8  1  0
 19 18  1  0
  5  3  1  0
 18 34  1  0
  8  9  1  0
 42 16  1  0
  3  4  2  0
 18 36  1  0
  3  2  1  0
 24 22  1  0
  2  1  1  0
 22 21  2  0
 44 45  1  0
 17 16  1  0
 38 39  1  0
 33 28  2  0
 39 40  1  0
 28 27  1  0
 39 41  2  0
 42 43  1  0
 36 37  2  0
 16 15  2  0
 34 35  2  0
 15 46  1  0
 28 29  1  0
 46 44  1  0
 29 30  2  0
 44 43  2  0
 29 31  1  0
 14 12  1  0
 31 32  1  0
 33 21  1  0
 24 25  1  0
 42 38  2  0
 25 26  1  0
 38 36  1  0
 22 23  1  0
 17 56  1  0
 17 57  1  0
 27 64  1  0
 19 58  1  0
 19 59  1  0
 43 71  1  0
  6 50  1  0
 13 55  1  0
 11 54  1  0
  9 51  1  0
  9 52  1  0
  9 53  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 45 72  1  0
 45 73  1  0
 45 74  1  0
 40 68  1  0
 40 69  1  0
 40 70  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 23 60  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₈O₁₄

Average Mass

636.5620 Da

Monoisotopic Mass

636.14791 Da

IUPAC Name

methyl (3R)-5'-acetyl-1'-[2,3-dihydroxy-4-methoxy-6-(methoxycarbonyl)phenyl]-8-hydroxy-7-methoxy-3'-methyl-4,6'-dioxo-2,4,6',8'-tetrahydrospiro[1-benzopyran-3,7'-isochromene]-5-carboxylate

Traditional Name

methyl (3R)-5'-acetyl-1'-[2,3-dihydroxy-4-methoxy-6-(methoxycarbonyl)phenyl]-8-hydroxy-7-methoxy-3'-methyl-4,6'-dioxo-2H,8'H-spiro[1-benzopyran-3,7'-isochromene]-5-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C(=C(C([H])=C1OC([H])([H])[H])C(=O)OC([H])([H])[H])C1=C2C(C([H])=C(O1)C([H])([H])[H])=C(C(=O)C([H])([H])[H])C(=O)[C@]1(C(=O)C3=C(C([H])=C(OC([H])([H])[H])C(O[H])=C3OC1([H])[H])C(=O)OC([H])([H])[H])C2([H])[H]

InChI Identifier

InChI=1S/C32H28O14/c1-12-7-14-17(26(46-12)21-15(30(39)43-5)8-18(41-3)23(34)25(21)36)10-32(28(37)20(14)13(2)33)11-45-27-22(29(32)38)16(31(40)44-6)9-19(42-4)24(27)35/h7-9,34-36H,10-11H2,1-6H3/t32-/m0/s1

InChI Key

NWVPOZIMSIJNJH-YTTGMZPUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Fimetariella sp.	JEOL database	Li, E., et al, Org. Lett. 14, 3320 (2012)

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	3.1	ALOGPS
logP	2.06	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.65	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	201.42 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	161.67 m³·mol⁻¹	ChemAxon
Polarizability	61.86 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Li, E., et al. (2012). Li, E., et al, Org. Lett. 14, 3320 (2012). Org. Lett..

Showing NP-Card for fimetarone A (NP0041473)

MOL for NP0041473 (fimetarone A)

3D MOL for NP0041473 (fimetarone A)

3D SDF for NP0041473 (fimetarone A)

3D-SDF for NP0041473 (fimetarone A)

PDB for NP0041473 (fimetarone A)

3D PDB for NP0041473 (fimetarone A)

SMILES for NP0041473 (fimetarone A)

INCHI for NP0041473 (fimetarone A)

Structure for NP0041473 (fimetarone A)

3D Structure for NP0041473 (fimetarone A)