NP-MRD: Showing NP-Card for (1s,2s,3r,6r,7r,12r,15r,16s,19r,22s,23r,26s)-6,19-dihydroxy-12-methoxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.0²,⁶.0³,¹⁹.0³,²².0⁷,¹⁶.0¹⁰,¹⁵]heptacosa-8,10-diene-5,14,20,25-tetrone (NP0160563)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 18:32:31 UTC

Updated at

2022-09-02 18:32:31 UTC

NP-MRD ID

NP0160563

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3r,6r,7r,12r,15r,16s,19r,22s,23r,26s)-6,19-dihydroxy-12-methoxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.0²,⁶.0³,¹⁹.0³,²².0⁷,¹⁶.0¹⁰,¹⁵]heptacosa-8,10-diene-5,14,20,25-tetrone

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022220322D          

 39 45  0  0  1  0            999 V2000
    6.9466    1.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    0.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    0.7385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3180    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036    1.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    1.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    1.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    0.9811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3966    0.3419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3341   -0.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -1.0584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2454   -1.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -2.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137   -1.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -0.7340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1533   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307   -0.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1412    0.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232    0.9628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9401    1.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    1.4181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2027    2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    1.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    0.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083    0.5124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0308    0.9487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2794    1.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531    0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -0.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749   -0.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -0.3615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2109    0.4741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9183   -0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5470   -0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  1  0  0  0
  8 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  6  0  0  0
 28 34  1  0  0  0  0
 17 34  1  0  0  0  0
 12 34  1  0  0  0  0
  9 35  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  3 39  1  0  0  0  0
M  END

     RDKit          2D

 73 79  0  0  0  0  0  0  0  0999 V2000
    0.3015   11.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   10.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    9.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157    8.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    7.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    6.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    5.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513    4.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    4.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    3.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    2.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -0.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   -1.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085   -0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660    1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3966   -0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875   -1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0613   -2.5698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -2.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688    1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    2.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277    2.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4465    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    4.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    2.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129    6.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    5.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    6.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    5.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    8.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964   12.9278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   12.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   11.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966    9.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    9.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689    7.6687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385    4.9116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262    3.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    5.1335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    4.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    5.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    1.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    3.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836    0.2078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627   -2.8897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -2.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949   -0.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -3.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729   -1.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627   -2.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2842    2.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905    2.8152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1067    0.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7978    1.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8665   -0.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957    1.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2790   -1.9309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    0.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1337    4.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    4.2608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    5.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    3.7967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204    9.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    7.4937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 39  1  0
 39 37  1  0
 37 38  2  0
 37 35  1  0
 35 36  1  1
 35  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 28  1  0
 28 29  1  0
 29 30  1  1
 29  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 34 33  1  6
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
  4  3  1  0
  5 35  1  0
  8  9  1  0
 34 12  1  0
 34 17  1  0
 27 19  1  0
 34 28  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  1
 39 72  1  0
 39 73  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
  9 48  1  6
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  1
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 28 67  1  6
 30 68  1  0
  8 47  1  1
  7 46  1  0
  6 45  1  0
  4 44  1  0
 23 63  1  6
 24 64  1  0
 24 65  1  0
 24 66  1  0
M  END


  Mrv1652309022220322D          

 39 45  0  0  1  0            999 V2000
    6.9466    1.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    0.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    0.7385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3180    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036    1.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    1.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    1.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    0.9811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3966    0.3419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3341   -0.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -1.0584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2454   -1.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -2.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137   -1.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -0.7340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1533   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307   -0.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1412    0.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232    0.9628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9401    1.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    1.4181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2027    2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    1.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    0.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083    0.5124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0308    0.9487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2794    1.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531    0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -0.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749   -0.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -0.3615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2109    0.4741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9183   -0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5470   -0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  1  0  0  0
  8 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  6  0  0  0
 28 34  1  0  0  0  0
 17 34  1  0  0  0  0
 12 34  1  0  0  0  0
  9 35  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  3 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160563

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1CC(=O)[C@]2(C)[C@H]3CC[C@]4(O)C(=O)O[C@@]5(C)[C@H]6C[C@@](C)([C@H]7[C@](O)([C@@H]3C=CC2=C1)C(=O)O[C@]457)[C@H](C)C(=O)O6

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O10/c1-13-20(31)37-19-12-24(13,2)21-28(35)17-7-6-14-10-15(36-5)11-18(30)25(14,3)16(17)8-9-27(34)22(32)38-26(19,4)29(21,27)39-23(28)33/h6-7,10,13,15-17,19,21,34-35H,8-9,11-12H2,1-5H3/t13-,15+,16+,17-,19?,21+,24-,25+,26+,27+,28-,29+/m1/s1

> <INCHI_KEY>
NNFMRPSQYZBXBB-MKXIINSSSA-N

> <FORMULA>
C29H34O10

> <MOLECULAR_WEIGHT>
542.581

> <EXACT_MASS>
542.215197295

> <ALOGPS_LOGP>
1.45

> <ALOGPS_LOGS>
-3.29

> <ALOGPS_SOLUBILITY>
2.81e-01 g/l

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      12.967   3.065   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.421   1.625   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.901   1.379   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.927   2.572   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.407   2.325   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.433   3.518   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.913   3.271   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.367   1.831   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.340   0.638   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.224  -0.974   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.060  -2.038   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.469  -1.976   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.191  -3.336   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.641  -3.312   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.219  -4.739   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.146  -2.935   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.010  -1.370   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.286  -2.201   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.431  -0.551   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.264   0.615   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.977   1.797   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.755   3.126   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.445   2.647   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.378   4.186   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.885   1.947   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.206   2.739   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.824   0.336   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.442   0.957   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.791   1.771   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.388   2.407   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.766   0.568   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.091  -0.217   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.060  -0.743   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.502  -0.675   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.860   0.885   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.314  -0.555   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.834  -0.308   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.288  -1.748   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.354  -0.061   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10   35                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   34                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   34                                             
CONECT   18   17                                                            
CONECT   19   17   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   28                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   19                                                       
CONECT   28   21   29   34                                                  
CONECT   29   28    8   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28   17   12                                             
CONECT   35    9    5   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    3                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄O₁₀

Average Mass

542.5810 Da

Monoisotopic Mass

542.21520 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@@H]1CC(=O)[C@]2(C)[C@H]3CC[C@]4(O)C(=O)O[C@@]5(C)[C@H]6C[C@@](C)([C@H]7[C@](O)([C@@H]3C=CC2=C1)C(=O)O[C@]457)[C@H](C)C(=O)O6

InChI Identifier

InChI=1S/C29H34O10/c1-13-20(31)37-19-12-24(13,2)21-28(35)17-7-6-14-10-15(36-5)11-18(30)25(14,3)16(17)8-9-27(34)22(32)38-26(19,4)29(21,27)39-23(28)33/h6-7,10,13,15-17,19,21,34-35H,8-9,11-12H2,1-5H3/t13-,15+,16+,17-,19?,21+,24-,25+,26+,27+,28-,29+/m1/s1

InChI Key

NNFMRPSQYZBXBB-MKXIINSSSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Alkekengi officinarum var. franchetii	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.45	ALOGPS
logS	-3.3	ALOGPS

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3r,6r,7r,12r,15r,16s,19r,22s,23r,26s)-6,19-dihydroxy-12-methoxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.0²,⁶.0³,¹⁹.0³,²².0⁷,¹⁶.0¹⁰,¹⁵]heptacosa-8,10-diene-5,14,20,25-tetrone (NP0160563)

MOL for NP0160563 ((1s,2s,3r,6r,7r,12r,15r,16s,19r,22s,23r,26s)-6,19-dihydroxy-12-methoxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.0²,⁶.0³,¹⁹.0³,²².0⁷,¹⁶.0¹⁰,¹⁵]heptacosa-8,10-diene-5,14,20,25-tetrone)

3D MOL for NP0160563 ((1s,2s,3r,6r,7r,12r,15r,16s,19r,22s,23r,26s)-6,19-dihydroxy-12-methoxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.0²,⁶.0³,¹⁹.0³,²².0⁷,¹⁶.0¹⁰,¹⁵]heptacosa-8,10-diene-5,14,20,25-tetrone)

3D SDF for NP0160563 ((1s,2s,3r,6r,7r,12r,15r,16s,19r,22s,23r,26s)-6,19-dihydroxy-12-methoxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.0²,⁶.0³,¹⁹.0³,²².0⁷,¹⁶.0¹⁰,¹⁵]heptacosa-8,10-diene-5,14,20,25-tetrone)

3D-SDF for NP0160563 ((1s,2s,3r,6r,7r,12r,15r,16s,19r,22s,23r,26s)-6,19-dihydroxy-12-methoxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.0²,⁶.0³,¹⁹.0³,²².0⁷,¹⁶.0¹⁰,¹⁵]heptacosa-8,10-diene-5,14,20,25-tetrone)

PDB for NP0160563 ((1s,2s,3r,6r,7r,12r,15r,16s,19r,22s,23r,26s)-6,19-dihydroxy-12-methoxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.0²,⁶.0³,¹⁹.0³,²².0⁷,¹⁶.0¹⁰,¹⁵]heptacosa-8,10-diene-5,14,20,25-tetrone)

3D PDB for NP0160563 ((1s,2s,3r,6r,7r,12r,15r,16s,19r,22s,23r,26s)-6,19-dihydroxy-12-methoxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.0²,⁶.0³,¹⁹.0³,²².0⁷,¹⁶.0¹⁰,¹⁵]heptacosa-8,10-diene-5,14,20,25-tetrone)

SMILES for NP0160563 ((1s,2s,3r,6r,7r,12r,15r,16s,19r,22s,23r,26s)-6,19-dihydroxy-12-methoxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.0²,⁶.0³,¹⁹.0³,²².0⁷,¹⁶.0¹⁰,¹⁵]heptacosa-8,10-diene-5,14,20,25-tetrone)

INCHI for NP0160563 ((1s,2s,3r,6r,7r,12r,15r,16s,19r,22s,23r,26s)-6,19-dihydroxy-12-methoxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.0²,⁶.0³,¹⁹.0³,²².0⁷,¹⁶.0¹⁰,¹⁵]heptacosa-8,10-diene-5,14,20,25-tetrone)

Structure for NP0160563 ((1s,2s,3r,6r,7r,12r,15r,16s,19r,22s,23r,26s)-6,19-dihydroxy-12-methoxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.0²,⁶.0³,¹⁹.0³,²².0⁷,¹⁶.0¹⁰,¹⁵]heptacosa-8,10-diene-5,14,20,25-tetrone)

3D Structure for NP0160563 ((1s,2s,3r,6r,7r,12r,15r,16s,19r,22s,23r,26s)-6,19-dihydroxy-12-methoxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.0²,⁶.0³,¹⁹.0³,²².0⁷,¹⁶.0¹⁰,¹⁵]heptacosa-8,10-diene-5,14,20,25-tetrone)