NP-MRD: Showing NP-Card for Methylpendolmycin-14-O-α-glucoside (NP0010389)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 19:55:36 UTC

Updated at

2021-07-15 17:05:57 UTC

NP-MRD ID

NP0010389

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methylpendolmycin-14-O-α-glucoside

Provided By

NPAtlas

Description

(2S,3R,4S,5S,6R)-2-{[(10S,13S)-10-[(2S)-butan-2-yl]-11-hydroxy-9-methyl-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]Pentadeca-1,4,6,8(15),11-pentaen-13-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Methylpendolmycin-14-O-α-glucoside is found in Marinactinospora thermotolerans. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-{[(10S,13S)-10-[(2S)-butan-2-yl]-11-hydroxy-9-methyl-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]Pentadeca-1,4,6,8(15),11-pentaen-13-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121323D          

 82 85  0  0  0  0            999 V2000
   -7.0841    1.6631   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1067    2.0590   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888    2.5323   -0.7141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0985    3.2719   -1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015    3.3849    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586    1.3094   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3927    0.0246   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -1.0542   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -0.9173    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    0.3642    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315    0.8622    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    2.2499    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    2.5961    0.2353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365    1.4610    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    0.1565    1.0447 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9344   -0.8171   -0.0982 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0716   -0.1936   -0.8727 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1744    0.0663   -0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729    0.6246   -0.8364 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4443    1.9424   -0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    2.5849   -1.3408 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5052    3.0350   -2.5531 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3875    3.6964   -3.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465    1.8741   -1.6659 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5575    2.2095   -0.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    0.3803   -1.7276 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0184   -0.0922   -2.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4567   -0.1508   -0.6771 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0016    0.1301    0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426   -2.1069    0.4843 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -2.7514    1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -3.4331    2.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -2.6655    1.5479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5720   -3.8342    2.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3344   -5.1751    1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003   -3.8081    3.7270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0387   -2.5397    4.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -2.1698    0.3849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -3.2128   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9187    1.6807    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0346    1.3297   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798    2.0346   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182    4.3559   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    2.8312   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    3.1955   -2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959    2.9379    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672    4.4200    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9792    3.4590    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -0.1204   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -2.0232   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    3.0123    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    3.5913    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -0.4484    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    0.8377    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -0.9046   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -0.8664   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    0.7463   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    0.6625   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5845    3.5379   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    3.8269   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    2.2541   -3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905    3.0555   -4.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701    2.2284   -2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384    2.8472   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113   -0.0494   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263   -1.0810   -2.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -1.2323   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669    0.4607    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -2.4956    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -1.8655    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -3.6362    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -5.2787    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -6.0018    2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -5.4296    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -4.6857    4.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -3.7340    4.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -2.0682    3.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -2.8039    5.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -1.7839    4.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -3.7522   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -2.7938   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -3.8074   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 14  6  1  0  0  0  0
 28 19  1  0  0  0  0
 38  9  1  0  0  0  0
 14 10  2  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  6  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 19 58  1  6  0  0  0
 21 59  1  1  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  6  0  0  0
 25 64  1  0  0  0  0
 26 65  1  1  0  0  0
 27 66  1  0  0  0  0
 28 67  1  6  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 33 70  1  1  0  0  0
 34 71  1  1  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
M  END

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
   -7.0841    1.6631   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1067    2.0590   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888    2.5323   -0.7141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0985    3.2719   -1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015    3.3849    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586    1.3094   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3927    0.0246   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -1.0542   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -0.9173    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    0.3642    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315    0.8622    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    2.2499    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    2.5961    0.2353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365    1.4610    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    0.1565    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -0.8171   -0.0982 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0716   -0.1936   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    0.0663   -0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729    0.6246   -0.8364 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4443    1.9424   -0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    2.5849   -1.3408 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5052    3.0350   -2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    3.6964   -3.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465    1.8741   -1.6659 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5575    2.2095   -0.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    0.3803   -1.7276 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0184   -0.0922   -2.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4567   -0.1508   -0.6771 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0016    0.1301    0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426   -2.1069    0.4843 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -2.7514    1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -3.4331    2.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -2.6655    1.5479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5720   -3.8342    2.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3344   -5.1751    1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003   -3.8081    3.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387   -2.5397    4.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -2.1698    0.3849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -3.2128   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9187    1.6807    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0346    1.3297   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798    2.0346   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182    4.3559   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    2.8312   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    3.1955   -2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959    2.9379    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672    4.4200    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9792    3.4590    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -0.1204   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -2.0232   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    3.0123    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    3.5913    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -0.4484    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    0.8377    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -0.9046   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -0.8664   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    0.7463   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    0.6625   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5845    3.5379   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    3.8269   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    2.2541   -3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905    3.0555   -4.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701    2.2284   -2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384    2.8472   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113   -0.0494   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263   -1.0810   -2.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -1.2323   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669    0.4607    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -2.4956    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -1.8655    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -3.6362    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -5.2787    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -6.0018    2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -5.4296    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -4.6857    4.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -3.7340    4.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -2.0682    3.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -2.8039    5.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -1.7839    4.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -3.7522   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -2.7938   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -3.8074   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 33 38  1  0
 38 39  1  0
 14  6  1  0
 28 19  1  0
 38  9  1  0
 14 10  2  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  5 48  1  0
  7 49  1  0
  8 50  1  0
 12 51  1  0
 13 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 17 56  1  0
 17 57  1  0
 19 58  1  6
 21 59  1  1
 22 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  6
 25 64  1  0
 26 65  1  1
 27 66  1  0
 28 67  1  6
 29 68  1  0
 30 69  1  0
 33 70  1  1
 34 71  1  1
 35 72  1  0
 35 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
 39 80  1  0
 39 81  1  0
 39 82  1  0
M  END


  Mrv1652307012121323D          

 82 85  0  0  0  0            999 V2000
   -7.0841    1.6631   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1067    2.0590   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888    2.5323   -0.7141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0985    3.2719   -1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015    3.3849    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586    1.3094   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3927    0.0246   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -1.0542   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -0.9173    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    0.3642    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315    0.8622    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    2.2499    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    2.5961    0.2353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365    1.4610    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    0.1565    1.0447 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9344   -0.8171   -0.0982 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0716   -0.1936   -0.8727 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1744    0.0663   -0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729    0.6246   -0.8364 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4443    1.9424   -0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    2.5849   -1.3408 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5052    3.0350   -2.5531 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3875    3.6964   -3.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465    1.8741   -1.6659 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5575    2.2095   -0.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    0.3803   -1.7276 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0184   -0.0922   -2.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4567   -0.1508   -0.6771 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0016    0.1301    0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426   -2.1069    0.4843 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -2.7514    1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -3.4331    2.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -2.6655    1.5479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5720   -3.8342    2.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3344   -5.1751    1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003   -3.8081    3.7270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0387   -2.5397    4.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -2.1698    0.3849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -3.2128   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9187    1.6807    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0346    1.3297   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798    2.0346   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182    4.3559   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    2.8312   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    3.1955   -2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959    2.9379    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672    4.4200    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9792    3.4590    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -0.1204   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -2.0232   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    3.0123    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    3.5913    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -0.4484    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    0.8377    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -0.9046   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -0.8664   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    0.7463   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    0.6625   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5845    3.5379   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    3.8269   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    2.2541   -3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905    3.0555   -4.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701    2.2284   -2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384    2.8472   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113   -0.0494   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263   -1.0810   -2.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -1.2323   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669    0.4607    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -2.4956    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -1.8655    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -3.6362    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -5.2787    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -6.0018    2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -5.4296    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -4.6857    4.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -3.7340    4.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -2.0682    3.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -2.8039    5.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -1.7839    4.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -3.7522   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -2.7938   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -3.8074   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 14  6  1  0  0  0  0
 28 19  1  0  0  0  0
 38  9  1  0  0  0  0
 14 10  2  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  6  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 19 58  1  6  0  0  0
 21 59  1  1  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  6  0  0  0
 25 64  1  0  0  0  0
 26 65  1  1  0  0  0
 27 66  1  0  0  0  0
 28 67  1  6  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 33 70  1  1  0  0  0
 34 71  1  1  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010389

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(OC([H])([H])[C@@]2([H])N([H])C(=O)[C@@]([H])(N(C3=C([H])C([H])=C(C4=C3C(=C([H])N4[H])C2([H])[H])C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H43N3O7/c1-7-15(3)23-27(37)31-17(14-38-28-26(36)25(35)24(34)20(13-33)39-28)11-16-12-30-22-18(29(4,5)8-2)9-10-19(21(16)22)32(23)6/h8-10,12,15,17,20,23-26,28,30,33-36H,2,7,11,13-14H2,1,3-6H3,(H,31,37)/t15-,17-,20+,23-,24+,25-,26+,28-/m0/s1

> <INCHI_KEY>
NJXBUEOOZBMGFZ-HSLJXRPUSA-N

> <FORMULA>
C29H43N3O7

> <MOLECULAR_WEIGHT>
545.677

> <EXACT_MASS>
545.310100737

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.94989767960185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,13S)-10-[(2S)-butan-2-yl]-9-methyl-5-(2-methylbut-3-en-2-yl)-13-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4(15),5,7-tetraen-11-one

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.2999514246666646

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.799361883347217

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.120813131657636

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6375871874273807

> <JCHEM_POLAR_SURFACE_AREA>
147.51000000000002

> <JCHEM_REFRACTIVITY>
147.46350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,13S)-10-[(2S)-butan-2-yl]-9-methyl-5-(2-methylbut-3-en-2-yl)-13-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4(15),5,7-tetraen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
   -7.0841    1.6631   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1067    2.0590   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888    2.5323   -0.7141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0985    3.2719   -1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015    3.3849    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586    1.3094   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3927    0.0246   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -1.0542   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -0.9173    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    0.3642    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315    0.8622    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    2.2499    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    2.5961    0.2353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365    1.4610    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    0.1565    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -0.8171   -0.0982 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0716   -0.1936   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    0.0663   -0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729    0.6246   -0.8364 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4443    1.9424   -0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    2.5849   -1.3408 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5052    3.0350   -2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    3.6964   -3.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465    1.8741   -1.6659 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5575    2.2095   -0.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    0.3803   -1.7276 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0184   -0.0922   -2.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4567   -0.1508   -0.6771 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0016    0.1301    0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426   -2.1069    0.4843 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -2.7514    1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -3.4331    2.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -2.6655    1.5479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5720   -3.8342    2.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3344   -5.1751    1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003   -3.8081    3.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387   -2.5397    4.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -2.1698    0.3849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -3.2128   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9187    1.6807    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0346    1.3297   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798    2.0346   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182    4.3559   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    2.8312   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    3.1955   -2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959    2.9379    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672    4.4200    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9792    3.4590    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -0.1204   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -2.0232   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    3.0123    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    3.5913    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -0.4484    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    0.8377    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -0.9046   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -0.8664   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    0.7463   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    0.6625   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5845    3.5379   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    3.8269   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    2.2541   -3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905    3.0555   -4.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701    2.2284   -2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384    2.8472   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113   -0.0494   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263   -1.0810   -2.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -1.2323   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669    0.4607    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -2.4956    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -1.8655    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -3.6362    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -5.2787    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -6.0018    2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -5.4296    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -4.6857    4.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -3.7340    4.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -2.0682    3.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -2.8039    5.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -1.7839    4.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -3.7522   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -2.7938   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -3.8074   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 33 38  1  0
 38 39  1  0
 14  6  1  0
 28 19  1  0
 38  9  1  0
 14 10  2  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  5 48  1  0
  7 49  1  0
  8 50  1  0
 12 51  1  0
 13 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 17 56  1  0
 17 57  1  0
 19 58  1  6
 21 59  1  1
 22 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  6
 25 64  1  0
 26 65  1  1
 27 66  1  0
 28 67  1  6
 29 68  1  0
 30 69  1  0
 33 70  1  1
 34 71  1  1
 35 72  1  0
 35 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
 39 80  1  0
 39 81  1  0
 39 82  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.084   1.663  -0.393  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.107   2.059  -1.178  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.789   2.532  -0.714  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.098   3.272  -1.832  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.902   3.385   0.535  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.959   1.309  -0.438  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.393   0.025  -0.595  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.581  -1.054  -0.320  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.245  -0.917   0.145  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.830   0.364   0.295  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.632   0.862   0.681  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.746   2.250   0.636  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.962   2.596   0.235  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.636   1.461   0.021  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.610   0.157   1.045  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.934  -0.817  -0.098  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.072  -0.194  -0.873  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.174   0.066  -0.034  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.173   0.625  -0.836  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.444   1.942  -0.449  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.254   2.585  -1.341  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.505   3.035  -2.553  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.388   3.696  -3.443  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.547   1.874  -1.666  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.558   2.209  -0.768  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.420   0.380  -1.728  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.018  -0.092  -2.969  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.457  -0.151  -0.677  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.002   0.130   0.557  0.00  0.00           O+0
HETATM   30  N   UNK     0       1.343  -2.107   0.484  0.00  0.00           N+0
HETATM   31  C   UNK     0       0.541  -2.751   1.472  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.174  -3.433   2.314  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.909  -2.666   1.548  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.572  -3.834   2.232  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334  -5.175   1.689  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.400  -3.808   3.727  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.039  -2.540   4.286  0.00  0.00           C+0
HETATM   38  N   UNK     0      -1.630  -2.170   0.385  0.00  0.00           N+0
HETATM   39  C   UNK     0      -1.738  -3.213  -0.684  0.00  0.00           C+0
HETATM   40  H   UNK     0      -6.919   1.681   0.681  0.00  0.00           H+0
HETATM   41  H   UNK     0      -8.035   1.330  -0.785  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.280   2.035  -2.267  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.018   4.356  -1.590  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.109   2.831  -2.075  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.713   3.196  -2.750  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.396   2.938   1.396  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.567   4.420   0.295  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.979   3.459   0.791  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.413  -0.120  -0.950  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.041  -2.023  -0.503  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.008   3.012   0.879  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.321   3.591   0.108  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.565  -0.448   1.965  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.481   0.838   1.208  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.085  -0.905  -0.764  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.420  -0.866  -1.703  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.806   0.746  -1.354  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.846   0.663  -1.894  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.585   3.538  -0.822  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.765   3.827  -2.275  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.963   2.254  -3.084  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.590   3.055  -4.156  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.870   2.228  -2.667  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.238   2.847  -0.072  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.411  -0.049  -1.488  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.026  -1.081  -2.936  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.338  -1.232  -0.873  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.367   0.461   1.219  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.234  -2.496   0.124  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.137  -1.865   2.338  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.685  -3.636   2.094  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.330  -5.279   1.180  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.444  -6.002   2.451  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.089  -5.430   0.924  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.892  -4.686   4.215  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.329  -3.734   4.022  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.725  -2.068   3.545  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.682  -2.804   5.180  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.316  -1.784   4.602  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.681  -3.752  -0.600  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.709  -2.794  -1.702  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.819  -3.807  -0.609  0.00  0.00           H+0
CONECT    1    2   40   41                                                  
CONECT    2    1    3   42                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   43   44   45                                             
CONECT    5    3   46   47   48                                             
CONECT    6    3    7   14                                                  
CONECT    7    6    8   49                                                  
CONECT    8    7    9   50                                                  
CONECT    9    8   10   38                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   51                                                  
CONECT   13   12   14   52                                                  
CONECT   14   13    6   10                                                  
CONECT   15   11   16   53   54                                             
CONECT   16   15   17   30   55                                             
CONECT   17   16   18   56   57                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   28   58                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   24   59                                             
CONECT   22   21   23   60   61                                             
CONECT   23   22   62                                                       
CONECT   24   21   25   26   63                                             
CONECT   25   24   64                                                       
CONECT   26   24   27   28   65                                             
CONECT   27   26   66                                                       
CONECT   28   26   29   19   67                                             
CONECT   29   28   68                                                       
CONECT   30   16   31   69                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38   70                                             
CONECT   34   33   35   36   71                                             
CONECT   35   34   72   73   74                                             
CONECT   36   34   37   75   76                                             
CONECT   37   36   77   78   79                                             
CONECT   38   33   39    9                                                  
CONECT   39   38   80   81   82                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

RDKit          3D

82 85  0  0  0  0  0  0  0  0999 V2000
   -7.0841    1.6631   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1067    2.0590   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888    2.5323   -0.7141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0985    3.2719   -1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015    3.3849    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586    1.3094   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3927    0.0246   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -1.0542   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -0.9173    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    0.3642    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315    0.8622    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    2.2499    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    2.5961    0.2353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365    1.4610    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    0.1565    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -0.8171   -0.0982 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0716   -0.1936   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    0.0663   -0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729    0.6246   -0.8364 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4443    1.9424   -0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    2.5849   -1.3408 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5052    3.0350   -2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    3.6964   -3.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465    1.8741   -1.6659 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5575    2.2095   -0.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    0.3803   -1.7276 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0184   -0.0922   -2.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4567   -0.1508   -0.6771 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0016    0.1301    0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426   -2.1069    0.4843 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -2.7514    1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -3.4331    2.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -2.6655    1.5479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5720   -3.8342    2.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3344   -5.1751    1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003   -3.8081    3.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387   -2.5397    4.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -2.1698    0.3849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -3.2128   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9187    1.6807    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0346    1.3297   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798    2.0346   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182    4.3559   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    2.8312   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    3.1955   -2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959    2.9379    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672    4.4200    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9792    3.4590    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -0.1204   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -2.0232   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    3.0123    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    3.5913    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -0.4484    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    0.8377    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -0.9046   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -0.8664   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    0.7463   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    0.6625   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5845    3.5379   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    3.8269   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    2.2541   -3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905    3.0555   -4.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701    2.2284   -2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384    2.8472   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113   -0.0494   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263   -1.0810   -2.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -1.2323   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669    0.4607    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -2.4956    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -1.8655    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -3.6362    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -5.2787    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -6.0018    2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -5.4296    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -4.6857    4.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -3.7340    4.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -2.0682    3.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -2.8039    5.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -1.7839    4.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -3.7522   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -2.7938   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -3.8074   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 33 38  1  0
 38 39  1  0
 14  6  1  0
 28 19  1  0
 38  9  1  0
 14 10  2  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  5 48  1  0
  7 49  1  0
  8 50  1  0
 12 51  1  0
 13 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 17 56  1  0
 17 57  1  0
 19 58  1  6
 21 59  1  1
 22 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  6
 25 64  1  0
 26 65  1  1
 27 66  1  0
 28 67  1  6
 29 68  1  0
 30 69  1  0
 33 70  1  1
 34 71  1  1
 35 72  1  0
 35 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
 39 80  1  0
 39 81  1  0
 39 82  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methylpendolmycin-14-O-a-glucoside	Generator
Methylpendolmycin-14-O-α-glucoside	Generator

Chemical Formula

C₂₉H₄₃N₃O₇

Average Mass

545.6770 Da

Monoisotopic Mass

545.31010 Da

IUPAC Name

(10S,13S)-10-[(2S)-butan-2-yl]-9-methyl-5-(2-methylbut-3-en-2-yl)-13-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4(15),5,7-tetraen-11-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N(C)C2=C3C(C[C@@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)NC1=O)=CNC3=C(C=C2)C(C)(C)C=C

InChI Identifier

InChI=1S/C29H43N3O7/c1-7-15(3)23-27(37)31-17(14-38-28-26(36)25(35)24(34)20(13-33)39-28)11-16-12-30-22-18(29(4,5)8-2)9-10-19(21(16)22)32(23)6/h8-10,12,15,17,20,23-26,28,30,33-36H,2,7,11,13-14H2,1,3-6H3,(H,31,37)/t15-,17-,20+,23-,24+,25-,26+,28-/m0/s1

InChI Key

NJXBUEOOZBMGFZ-HSLJXRPUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Marinactinospora thermotolerans	NPAtlas	21977916

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Alpha-amino acid amide
Hexose monosaccharide
O-glycosyl compound
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Oxane
Monosaccharide
Benzenoid
Heteroaromatic compound
Pyrrole
Secondary alcohol
Carboxamide group
Lactam
Amino acid or derivatives
Secondary carboxylic acid amide
Tertiary amine
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Amine
Primary alcohol
Organic oxide
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

O-acyl carbohydrate (CHEBI:69597 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.29	ALOGPS
logP	2.3	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	-0.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.46 m³·mol⁻¹	ChemAxon
Polarizability	59.95 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA009264

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35518274

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56601652

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Methylpendolmycin-14-O-α-glucoside (NP0010389)

MOL for NP0010389 (Methylpendolmycin-14-O-α-glucoside)

3D MOL for NP0010389 (Methylpendolmycin-14-O-α-glucoside)

3D SDF for NP0010389 (Methylpendolmycin-14-O-α-glucoside)

3D-SDF for NP0010389 (Methylpendolmycin-14-O-α-glucoside)

PDB for NP0010389 (Methylpendolmycin-14-O-α-glucoside)

3D PDB for NP0010389 (Methylpendolmycin-14-O-α-glucoside)

SMILES for NP0010389 (Methylpendolmycin-14-O-α-glucoside)

INCHI for NP0010389 (Methylpendolmycin-14-O-α-glucoside)

Structure for NP0010389 (Methylpendolmycin-14-O-α-glucoside)

3D Structure for NP0010389 (Methylpendolmycin-14-O-α-glucoside)