NP-MRD: Showing NP-Card for foveoglin A (NP0025113)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:18:54 UTC

Updated at

2021-06-29 23:49:50 UTC

NP-MRD ID

NP0025113

Secondary Accession Numbers

None

Natural Product Identification

Common Name

foveoglin A

Provided By

JEOL Database JEOL Logo

Description

foveoglin A is found in Aglaia foveolata. foveoglin A was first documented in 2007 (Salim, A. A., et al.). Based on a literature review very few articles have been published on (2R,10S)-2-(4-Methoxyphenyl)-3alpha-[[4-(benzoylamino)butyl]carbamoyl]-4beta-phenyl-6,8-dimethoxy-2alpha,5alpha-methano-2,3,4,5-tetrahydro-1-benzooxepin-5,10-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119183D          

 88 93  0  0  0  0            999 V2000
   -3.4944    4.3394   -5.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    4.5965   -5.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    3.9870   -4.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    4.5794   -4.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    4.0659   -3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    2.9417   -2.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    2.3387   -1.3353 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4841    1.0507   -1.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    0.3879   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -0.8453   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -1.5965   -1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359   -2.8124   -1.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -3.3323   -2.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -1.1101   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    0.1194    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    0.6360    1.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -0.3296    2.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    0.8998   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    2.2387    0.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7837    2.9826    1.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    3.1053   -0.9150 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1265    4.4526   -0.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    2.1347    1.1019 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4684    1.0625    2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -0.2534    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -1.2003    2.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -0.8492    4.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    0.4493    4.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    1.3949    3.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    2.0759    0.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7584    3.0483    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    2.6272    0.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809    4.3883    0.3272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    5.4037    0.8229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9381    6.3061   -0.2765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8855    5.6379   -1.2785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1444    5.0292   -0.6589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0640    3.5846   -0.5826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690    2.7628   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966    3.1841   -2.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016    1.2902   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719    0.4614   -2.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -0.9216   -2.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971   -1.4883   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462   -0.6751    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    0.7094   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709    2.3283   -2.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    2.8443   -3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049    3.3198   -5.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    5.0274   -6.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355    4.5317   -4.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    5.4598   -4.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852    4.5727   -2.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -1.1874   -2.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -2.6659   -3.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -4.2883   -3.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   -3.5250   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231   -1.7117    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106    0.1926    3.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392   -0.7703    1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -1.1041    2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867    2.3213    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.1428   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    4.6606    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    3.0800    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -0.5805    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -2.2158    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -1.5869    5.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.7291    5.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    2.4033    3.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    1.0903   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    4.6959   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    6.0149    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    4.9509    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    7.1422    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    6.7449   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    6.4141   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    4.8922   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236    5.4046    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146    5.3015   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216    3.1825    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9270    0.8946   -3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457   -1.5542   -3.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -2.5650   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -1.1163    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    1.3139    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    1.4306   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    2.3351   -4.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 30  1  0  0  0  0
 44 45  1  0  0  0  0
 11 10  2  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 30 31  1  0  0  0  0
 39 40  2  0  0  0  0
  9 18  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  7  6  1  6  0  0  0
 10  9  1  0  0  0  0
  6  5  2  0  0  0  0
 33 34  1  0  0  0  0
  5  4  1  0  0  0  0
 18 19  1  0  0  0  0
  4  3  2  0  0  0  0
 34 35  1  0  0  0  0
  3 48  1  0  0  0  0
 14 11  1  0  0  0  0
 48 47  2  0  0  0  0
 47  6  1  0  0  0  0
 35 36  1  0  0  0  0
  3  2  1  0  0  0  0
  9  8  1  0  0  0  0
  2  1  1  0  0  0  0
 36 37  1  0  0  0  0
 19 20  1  1  0  0  0
 18 15  1  0  0  0  0
 23 24  1  0  0  0  0
 37 38  1  0  0  0  0
 24 25  2  0  0  0  0
 19 23  1  0  0  0  0
 25 26  1  0  0  0  0
 38 39  1  0  0  0  0
 26 27  2  0  0  0  0
 15 14  2  0  0  0  0
 27 28  1  0  0  0  0
 39 41  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
  8  7  1  0  0  0  0
 19 21  1  0  0  0  0
  7 21  1  0  0  0  0
 41 42  2  0  0  0  0
 21 22  1  0  0  0  0
 15 16  1  0  0  0  0
 42 43  1  0  0  0  0
 16 17  1  0  0  0  0
 23 30  1  0  0  0  0
 11 12  1  0  0  0  0
 43 44  2  0  0  0  0
 12 13  1  0  0  0  0
 14 58  1  0  0  0  0
 10 54  1  0  0  0  0
 23 65  1  1  0  0  0
 30 71  1  6  0  0  0
 33 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 38 81  1  0  0  0  0
 42 82  1  0  0  0  0
 43 83  1  0  0  0  0
 44 84  1  0  0  0  0
 45 85  1  0  0  0  0
 46 86  1  0  0  0  0
  5 53  1  0  0  0  0
  4 52  1  0  0  0  0
 48 88  1  0  0  0  0
 47 87  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
 20 62  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 21 63  1  6  0  0  0
 22 64  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
M  END

     RDKit          3D

 88 93  0  0  0  0  0  0  0  0999 V2000
   -3.4944    4.3394   -5.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    4.5965   -5.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    3.9870   -4.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    4.5794   -4.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    4.0659   -3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    2.9417   -2.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    2.3387   -1.3353 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4841    1.0507   -1.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    0.3879   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -0.8453   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -1.5965   -1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359   -2.8124   -1.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -3.3323   -2.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -1.1101   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    0.1194    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    0.6360    1.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -0.3296    2.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    0.8998   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    2.2387    0.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7837    2.9826    1.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    3.1053   -0.9150 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1265    4.4526   -0.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    2.1347    1.1019 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4684    1.0625    2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -0.2534    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -1.2003    2.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -0.8492    4.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    0.4493    4.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    1.3949    3.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    2.0759    0.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7584    3.0483    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    2.6272    0.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809    4.3883    0.3272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    5.4037    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    6.3061   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    5.6379   -1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    5.0292   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640    3.5846   -0.5826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690    2.7628   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966    3.1841   -2.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016    1.2902   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719    0.4614   -2.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -0.9216   -2.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971   -1.4883   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462   -0.6751    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    0.7094   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709    2.3283   -2.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    2.8443   -3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049    3.3198   -5.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    5.0274   -6.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355    4.5317   -4.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    5.4598   -4.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852    4.5727   -2.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -1.1874   -2.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -2.6659   -3.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -4.2883   -3.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   -3.5250   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231   -1.7117    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106    0.1926    3.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392   -0.7703    1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -1.1041    2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867    2.3213    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.1428   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    4.6606    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    3.0800    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -0.5805    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -2.2158    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -1.5869    5.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.7291    5.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    2.4033    3.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    1.0903   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    4.6959   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    6.0149    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    4.9509    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    7.1422    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    6.7449   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    6.4141   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    4.8922   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236    5.4046    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146    5.3015   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216    3.1825    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9270    0.8946   -3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457   -1.5542   -3.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -2.5650   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -1.1163    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    1.3139    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    1.4306   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    2.3351   -4.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 30  1  0
 44 45  1  0
 11 10  2  0
 45 46  2  0
 46 41  1  0
 30 31  1  0
 39 40  2  0
  9 18  2  0
 31 32  2  0
 31 33  1  0
  7  6  1  6
 10  9  1  0
  6  5  2  0
 33 34  1  0
  5  4  1  0
 18 19  1  0
  4  3  2  0
 34 35  1  0
  3 48  1  0
 14 11  1  0
 48 47  2  0
 47  6  1  0
 35 36  1  0
  3  2  1  0
  9  8  1  0
  2  1  1  0
 36 37  1  0
 19 20  1  1
 18 15  1  0
 23 24  1  0
 37 38  1  0
 24 25  2  0
 19 23  1  0
 25 26  1  0
 38 39  1  0
 26 27  2  0
 15 14  2  0
 27 28  1  0
 39 41  1  0
 28 29  2  0
 29 24  1  0
  8  7  1  0
 19 21  1  0
  7 21  1  0
 41 42  2  0
 21 22  1  0
 15 16  1  0
 42 43  1  0
 16 17  1  0
 23 30  1  0
 11 12  1  0
 43 44  2  0
 12 13  1  0
 14 58  1  0
 10 54  1  0
 23 65  1  1
 30 71  1  6
 33 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  0
 37 80  1  0
 38 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
  5 53  1  0
  4 52  1  0
 48 88  1  0
 47 87  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 20 62  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 21 63  1  6
 22 64  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
M  END


  Mrv1652306192119183D          

 88 93  0  0  0  0            999 V2000
   -3.4944    4.3394   -5.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    4.5965   -5.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    3.9870   -4.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    4.5794   -4.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    4.0659   -3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    2.9417   -2.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    2.3387   -1.3353 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4841    1.0507   -1.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    0.3879   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -0.8453   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -1.5965   -1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359   -2.8124   -1.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -3.3323   -2.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -1.1101   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    0.1194    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    0.6360    1.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -0.3296    2.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    0.8998   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    2.2387    0.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7837    2.9826    1.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    3.1053   -0.9150 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1265    4.4526   -0.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    2.1347    1.1019 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4684    1.0625    2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -0.2534    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -1.2003    2.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -0.8492    4.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    0.4493    4.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    1.3949    3.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    2.0759    0.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7584    3.0483    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    2.6272    0.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809    4.3883    0.3272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    5.4037    0.8229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9381    6.3061   -0.2765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8855    5.6379   -1.2785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1444    5.0292   -0.6589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0640    3.5846   -0.5826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690    2.7628   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966    3.1841   -2.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016    1.2902   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719    0.4614   -2.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -0.9216   -2.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971   -1.4883   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462   -0.6751    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    0.7094   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709    2.3283   -2.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    2.8443   -3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049    3.3198   -5.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    5.0274   -6.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355    4.5317   -4.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    5.4598   -4.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852    4.5727   -2.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -1.1874   -2.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -2.6659   -3.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -4.2883   -3.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   -3.5250   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231   -1.7117    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106    0.1926    3.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392   -0.7703    1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -1.1041    2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867    2.3213    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.1428   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    4.6606    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    3.0800    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -0.5805    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -2.2158    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -1.5869    5.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.7291    5.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    2.4033    3.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    1.0903   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    4.6959   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    6.0149    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    4.9509    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    7.1422    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    6.7449   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    6.4141   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    4.8922   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236    5.4046    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146    5.3015   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216    3.1825    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9270    0.8946   -3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457   -1.5542   -3.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -2.5650   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -1.1163    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    1.3139    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    1.4306   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    2.3351   -4.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 30  1  0  0  0  0
 44 45  1  0  0  0  0
 11 10  2  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 30 31  1  0  0  0  0
 39 40  2  0  0  0  0
  9 18  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  7  6  1  6  0  0  0
 10  9  1  0  0  0  0
  6  5  2  0  0  0  0
 33 34  1  0  0  0  0
  5  4  1  0  0  0  0
 18 19  1  0  0  0  0
  4  3  2  0  0  0  0
 34 35  1  0  0  0  0
  3 48  1  0  0  0  0
 14 11  1  0  0  0  0
 48 47  2  0  0  0  0
 47  6  1  0  0  0  0
 35 36  1  0  0  0  0
  3  2  1  0  0  0  0
  9  8  1  0  0  0  0
  2  1  1  0  0  0  0
 36 37  1  0  0  0  0
 19 20  1  1  0  0  0
 18 15  1  0  0  0  0
 23 24  1  0  0  0  0
 37 38  1  0  0  0  0
 24 25  2  0  0  0  0
 19 23  1  0  0  0  0
 25 26  1  0  0  0  0
 38 39  1  0  0  0  0
 26 27  2  0  0  0  0
 15 14  2  0  0  0  0
 27 28  1  0  0  0  0
 39 41  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
  8  7  1  0  0  0  0
 19 21  1  0  0  0  0
  7 21  1  0  0  0  0
 41 42  2  0  0  0  0
 21 22  1  0  0  0  0
 15 16  1  0  0  0  0
 42 43  1  0  0  0  0
 16 17  1  0  0  0  0
 23 30  1  0  0  0  0
 11 12  1  0  0  0  0
 43 44  2  0  0  0  0
 12 13  1  0  0  0  0
 14 58  1  0  0  0  0
 10 54  1  0  0  0  0
 23 65  1  1  0  0  0
 30 71  1  6  0  0  0
 33 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 38 81  1  0  0  0  0
 42 82  1  0  0  0  0
 43 83  1  0  0  0  0
 44 84  1  0  0  0  0
 45 85  1  0  0  0  0
 46 86  1  0  0  0  0
  5 53  1  0  0  0  0
  4 52  1  0  0  0  0
 48 88  1  0  0  0  0
 47 87  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
 20 62  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 21 63  1  6  0  0  0
 22 64  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025113

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]2(O[H])C3=C(O[C@@]1(C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]2([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])=C(OC([H])([H])[H])C([H])=C3OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H40N2O8/c1-45-27-18-16-26(17-19-27)38-33(35(42)40-21-11-10-20-39-34(41)25-14-8-5-9-15-25)31(24-12-6-4-7-13-24)37(44,36(38)43)32-29(47-3)22-28(46-2)23-30(32)48-38/h4-9,12-19,22-23,31,33,36,43-44H,10-11,20-21H2,1-3H3,(H,39,41)(H,40,42)/t31-,33+,36+,37-,38+/m1/s1

> <INCHI_KEY>
OUOMPABBALUSRC-JXONVXQFSA-N

> <FORMULA>
C38H40N2O8

> <MOLECULAR_WEIGHT>
652.744

> <EXACT_MASS>
652.278466256

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
68.73012722875835

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-{[(1R,9R,10R,11S,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-trien-10-yl]formamido}butyl)benzamide

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
3.6182151190000016

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.557675876059985

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.172135875754236

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6900966355019164

> <JCHEM_POLAR_SURFACE_AREA>
135.58

> <JCHEM_REFRACTIVITY>
178.93889999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[(1R,9R,10R,11S,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-trien-10-yl]formamido}butyl)benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 93  0  0  0  0  0  0  0  0999 V2000
   -3.4944    4.3394   -5.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    4.5965   -5.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    3.9870   -4.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    4.5794   -4.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    4.0659   -3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    2.9417   -2.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    2.3387   -1.3353 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4841    1.0507   -1.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    0.3879   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -0.8453   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -1.5965   -1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359   -2.8124   -1.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -3.3323   -2.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -1.1101   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    0.1194    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    0.6360    1.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -0.3296    2.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    0.8998   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    2.2387    0.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7837    2.9826    1.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    3.1053   -0.9150 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1265    4.4526   -0.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    2.1347    1.1019 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4684    1.0625    2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -0.2534    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -1.2003    2.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -0.8492    4.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    0.4493    4.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    1.3949    3.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    2.0759    0.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7584    3.0483    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    2.6272    0.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809    4.3883    0.3272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    5.4037    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    6.3061   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    5.6379   -1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    5.0292   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640    3.5846   -0.5826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690    2.7628   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966    3.1841   -2.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016    1.2902   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719    0.4614   -2.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -0.9216   -2.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971   -1.4883   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462   -0.6751    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    0.7094   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709    2.3283   -2.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    2.8443   -3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049    3.3198   -5.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    5.0274   -6.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355    4.5317   -4.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    5.4598   -4.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852    4.5727   -2.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -1.1874   -2.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -2.6659   -3.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -4.2883   -3.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   -3.5250   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231   -1.7117    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106    0.1926    3.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392   -0.7703    1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -1.1041    2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867    2.3213    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.1428   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    4.6606    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    3.0800    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -0.5805    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -2.2158    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -1.5869    5.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.7291    5.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    2.4033    3.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    1.0903   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    4.6959   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    6.0149    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    4.9509    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    7.1422    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    6.7449   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    6.4141   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    4.8922   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236    5.4046    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146    5.3015   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216    3.1825    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9270    0.8946   -3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457   -1.5542   -3.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -2.5650   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -1.1163    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    1.3139    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    1.4306   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    2.3351   -4.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 30  1  0
 44 45  1  0
 11 10  2  0
 45 46  2  0
 46 41  1  0
 30 31  1  0
 39 40  2  0
  9 18  2  0
 31 32  2  0
 31 33  1  0
  7  6  1  6
 10  9  1  0
  6  5  2  0
 33 34  1  0
  5  4  1  0
 18 19  1  0
  4  3  2  0
 34 35  1  0
  3 48  1  0
 14 11  1  0
 48 47  2  0
 47  6  1  0
 35 36  1  0
  3  2  1  0
  9  8  1  0
  2  1  1  0
 36 37  1  0
 19 20  1  1
 18 15  1  0
 23 24  1  0
 37 38  1  0
 24 25  2  0
 19 23  1  0
 25 26  1  0
 38 39  1  0
 26 27  2  0
 15 14  2  0
 27 28  1  0
 39 41  1  0
 28 29  2  0
 29 24  1  0
  8  7  1  0
 19 21  1  0
  7 21  1  0
 41 42  2  0
 21 22  1  0
 15 16  1  0
 42 43  1  0
 16 17  1  0
 23 30  1  0
 11 12  1  0
 43 44  2  0
 12 13  1  0
 14 58  1  0
 10 54  1  0
 23 65  1  1
 30 71  1  6
 33 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  0
 37 80  1  0
 38 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
  5 53  1  0
  4 52  1  0
 48 88  1  0
 47 87  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 20 62  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 21 63  1  6
 22 64  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.494   4.339  -5.513  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.092   4.596  -5.514  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.381   3.987  -4.518  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.159   4.579  -4.207  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.645   4.066  -3.184  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.245   2.942  -2.446  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.094   2.339  -1.335  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.484   1.051  -1.910  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.541   0.388  -1.344  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.863  -0.845  -1.910  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.907  -1.597  -1.380  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.336  -2.812  -1.838  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.683  -3.332  -2.990  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.607  -1.110  -0.272  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.274   0.119   0.307  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.919   0.636   1.401  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.402  -0.330   2.335  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.252   0.900  -0.253  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.796   2.239   0.288  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.784   2.983   1.009  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.367   3.105  -0.915  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.127   4.453  -0.467  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.472   2.135   1.102  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.468   1.063   2.183  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.034  -0.253   1.968  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.083  -1.200   2.995  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.569  -0.849   4.252  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.011   0.449   4.483  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.964   1.395   3.457  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.355   2.076   0.014  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.758   3.048   0.390  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.840   2.627   0.804  0.00  0.00           O+0
HETATM   33  N   UNK     0      -0.481   4.388   0.327  0.00  0.00           N+0
HETATM   34  C   UNK     0      -1.387   5.404   0.823  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.938   6.306  -0.277  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.886   5.638  -1.278  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.144   5.029  -0.659  0.00  0.00           C+0
HETATM   38  N   UNK     0      -4.064   3.585  -0.583  0.00  0.00           N+0
HETATM   39  C   UNK     0      -4.669   2.763  -1.510  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.297   3.184  -2.478  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.502   1.290  -1.327  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.672   0.461  -2.446  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.515  -0.922  -2.335  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.197  -1.488  -1.102  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.046  -0.675   0.020  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.205   0.709  -0.089  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.971   2.328  -2.805  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.775   2.844  -3.828  0.00  0.00           C+0
HETATM   49  H   UNK     0      -3.705   3.320  -5.850  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.959   5.027  -6.225  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.936   4.532  -4.529  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.165   5.460  -4.756  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.585   4.573  -2.981  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.281  -1.187  -2.760  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.809  -2.666  -3.850  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.155  -4.288  -3.238  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.624  -3.525  -2.790  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.423  -1.712   0.118  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.611   0.193   3.274  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.339  -0.770   1.983  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.655  -1.104   2.543  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.387   2.321   1.406  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.136   3.143  -1.696  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.915   4.661   0.084  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.355   3.080   1.654  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.667  -0.581   1.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.743  -2.216   2.810  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.601  -1.587   5.049  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.390   0.729   5.462  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.321   2.403   3.660  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.121   1.090  -0.039  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.422   4.696  -0.040  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.798   6.015   1.516  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.193   4.951   1.407  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.468   7.142   0.197  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.101   6.745  -0.835  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.197   6.414  -1.989  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.338   4.892  -1.858  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.324   5.405   0.353  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.015   5.301  -1.266  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.422   3.183   0.101  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.927   0.895  -3.411  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.646  -1.554  -3.209  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.077  -2.565  -1.013  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.810  -1.116   0.986  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.104   1.314   0.808  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.309   1.431  -2.288  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.704   2.335  -4.059  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    3    1                                                       
CONECT    3    4   48    2                                                  
CONECT    4    5    3   52                                                  
CONECT    5    6    4   53                                                  
CONECT    6    7    5   47                                                  
CONECT    7   30    6    8   21                                             
CONECT    8    9    7                                                       
CONECT    9   18   10    8                                                  
CONECT   10   11    9   54                                                  
CONECT   11   10   14   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   55   56   57                                             
CONECT   14   11   15   58                                                  
CONECT   15   18   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   59   60   61                                             
CONECT   18    9   19   15                                                  
CONECT   19   18   20   23   21                                             
CONECT   20   19   62                                                       
CONECT   21   19    7   22   63                                             
CONECT   22   21   64                                                       
CONECT   23   24   19   30   65                                             
CONECT   24   23   25   29                                                  
CONECT   25   24   26   66                                                  
CONECT   26   25   27   67                                                  
CONECT   27   26   28   68                                                  
CONECT   28   27   29   69                                                  
CONECT   29   28   24   70                                                  
CONECT   30    7   31   23   71                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   72                                                  
CONECT   34   33   35   73   74                                             
CONECT   35   34   36   75   76                                             
CONECT   36   35   37   77   78                                             
CONECT   37   36   38   79   80                                             
CONECT   38   37   39   81                                                  
CONECT   39   40   38   41                                                  
CONECT   40   39                                                            
CONECT   41   46   39   42                                                  
CONECT   42   41   43   82                                                  
CONECT   43   42   44   83                                                  
CONECT   44   45   43   84                                                  
CONECT   45   44   46   85                                                  
CONECT   46   45   41   86                                                  
CONECT   47   48    6   87                                                  
CONECT   48    3   47   88                                                  
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54   10                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   42                                                            
CONECT   83   43                                                            
CONECT   84   44                                                            
CONECT   85   45                                                            
CONECT   86   46                                                            
CONECT   87   47                                                            
CONECT   88   48                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  186    0
END

RDKit          3D

88 93  0  0  0  0  0  0  0  0999 V2000
   -3.4944    4.3394   -5.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    4.5965   -5.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    3.9870   -4.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    4.5794   -4.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    4.0659   -3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    2.9417   -2.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    2.3387   -1.3353 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4841    1.0507   -1.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    0.3879   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -0.8453   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -1.5965   -1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359   -2.8124   -1.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -3.3323   -2.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -1.1101   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    0.1194    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    0.6360    1.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -0.3296    2.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    0.8998   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    2.2387    0.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7837    2.9826    1.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    3.1053   -0.9150 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1265    4.4526   -0.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    2.1347    1.1019 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4684    1.0625    2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -0.2534    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -1.2003    2.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -0.8492    4.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    0.4493    4.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    1.3949    3.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    2.0759    0.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7584    3.0483    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    2.6272    0.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809    4.3883    0.3272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    5.4037    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    6.3061   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    5.6379   -1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    5.0292   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640    3.5846   -0.5826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690    2.7628   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966    3.1841   -2.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016    1.2902   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719    0.4614   -2.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -0.9216   -2.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971   -1.4883   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462   -0.6751    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    0.7094   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709    2.3283   -2.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    2.8443   -3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049    3.3198   -5.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    5.0274   -6.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355    4.5317   -4.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    5.4598   -4.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852    4.5727   -2.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -1.1874   -2.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -2.6659   -3.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -4.2883   -3.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   -3.5250   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231   -1.7117    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106    0.1926    3.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392   -0.7703    1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -1.1041    2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867    2.3213    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.1428   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    4.6606    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    3.0800    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -0.5805    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -2.2158    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -1.5869    5.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.7291    5.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    2.4033    3.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    1.0903   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    4.6959   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    6.0149    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    4.9509    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    7.1422    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    6.7449   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    6.4141   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    4.8922   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236    5.4046    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146    5.3015   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216    3.1825    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9270    0.8946   -3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457   -1.5542   -3.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -2.5650   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -1.1163    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    1.3139    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    1.4306   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    2.3351   -4.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 30  1  0
 44 45  1  0
 11 10  2  0
 45 46  2  0
 46 41  1  0
 30 31  1  0
 39 40  2  0
  9 18  2  0
 31 32  2  0
 31 33  1  0
  7  6  1  6
 10  9  1  0
  6  5  2  0
 33 34  1  0
  5  4  1  0
 18 19  1  0
  4  3  2  0
 34 35  1  0
  3 48  1  0
 14 11  1  0
 48 47  2  0
 47  6  1  0
 35 36  1  0
  3  2  1  0
  9  8  1  0
  2  1  1  0
 36 37  1  0
 19 20  1  1
 18 15  1  0
 23 24  1  0
 37 38  1  0
 24 25  2  0
 19 23  1  0
 25 26  1  0
 38 39  1  0
 26 27  2  0
 15 14  2  0
 27 28  1  0
 39 41  1  0
 28 29  2  0
 29 24  1  0
  8  7  1  0
 19 21  1  0
  7 21  1  0
 41 42  2  0
 21 22  1  0
 15 16  1  0
 42 43  1  0
 16 17  1  0
 23 30  1  0
 11 12  1  0
 43 44  2  0
 12 13  1  0
 14 58  1  0
 10 54  1  0
 23 65  1  1
 30 71  1  6
 33 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  0
 37 80  1  0
 38 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
  5 53  1  0
  4 52  1  0
 48 88  1  0
 47 87  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 20 62  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 21 63  1  6
 22 64  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2R,10S)-2-(4-Methoxyphenyl)-3a-[[4-(benzoylamino)butyl]carbamoyl]-4b-phenyl-6,8-dimethoxy-2a,5a-methano-2,3,4,5-tetrahydro-1-benzooxepin-5,10-diol	Generator
(2R,10S)-2-(4-Methoxyphenyl)-3α-[[4-(benzoylamino)butyl]carbamoyl]-4β-phenyl-6,8-dimethoxy-2α,5α-methano-2,3,4,5-tetrahydro-1-benzooxepin-5,10-diol	Generator
(1R,9R,10R,11S,12S)-1,12-Dihydroxy-N-(4-{[hydroxy(phenyl)methylidene]amino}butyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0,]dodeca-2,4,6-triene-10-carboximidate	Generator

Chemical Formula

C₃₈H₄₀N₂O₈

Average Mass

652.7440 Da

Monoisotopic Mass

652.27847 Da

IUPAC Name

N-(4-{[(1R,9R,10R,11S,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-trien-10-yl]formamido}butyl)benzamide

Traditional Name

N-(4-{[(1R,9R,10R,11S,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-trien-10-yl]formamido}butyl)benzamide

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]2(O[H])C3=C(O[C@@]1(C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]2([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])=C(OC([H])([H])[H])C([H])=C3OC([H])([H])[H]

InChI Identifier

InChI=1S/C38H40N2O8/c1-45-27-18-16-26(17-19-27)38-33(35(42)40-21-11-10-20-39-34(41)25-14-8-5-9-15-25)31(24-12-6-4-7-13-24)37(44,36(38)43)32-29(47-3)22-28(46-2)23-30(32)48-38/h4-9,12-19,22-23,31,33,36,43-44H,10-11,20-21H2,1-3H3,(H,39,41)(H,40,42)/t31-,33+,36+,37-,38+/m1/s1

InChI Key

OUOMPABBALUSRC-JXONVXQFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Aglaia foveolata	JEOL database	Salim, A. A., et al, Tetrahedron 63, 7926 (2007)

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	4.41	ALOGPS
logP	3.62	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-0.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.58 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	178.94 m³·mol⁻¹	ChemAxon
Polarizability	68.73 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24764406

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Salim, A. A., et al. (2007). Salim, A. A., et al, Tetrahedron 63, 7926 (2007). Tetrahedron.

Showing NP-Card for foveoglin A (NP0025113)

MOL for NP0025113 (foveoglin A)

3D MOL for NP0025113 (foveoglin A)

3D SDF for NP0025113 (foveoglin A)

3D-SDF for NP0025113 (foveoglin A)

PDB for NP0025113 (foveoglin A)

3D PDB for NP0025113 (foveoglin A)

SMILES for NP0025113 (foveoglin A)

INCHI for NP0025113 (foveoglin A)

Structure for NP0025113 (foveoglin A)

3D Structure for NP0025113 (foveoglin A)