NP-MRD: Showing NP-Card for triptersinine B (NP0043132)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-21 00:37:32 UTC

Updated at

2021-06-30 00:18:39 UTC

NP-MRD ID

NP0043132

Secondary Accession Numbers

None

Natural Product Identification

Common Name

triptersinine B

Provided By

JEOL Database JEOL Logo

Description

Triptersinin B belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). triptersinine B is found in Tripterygium wilfordii. triptersinine B was first documented in 2013 (Wang, C., et al.). Based on a literature review very few articles have been published on Triptersinin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102373D          

 78 82  0  0  0  0            999 V2000
    1.0122   -3.4171   -1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093   -2.6766   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691   -2.8775    0.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -1.7825   -0.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -1.0048    0.6321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1000   -0.0469    0.8230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9326    0.5603    2.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4565    0.7468    2.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565    1.9853    2.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    2.9847    3.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    1.9806    3.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654    0.8152    3.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    0.9154    3.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959    2.1788    3.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919    3.3246    3.5890 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    3.1996    3.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -0.3615    3.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -0.5688    4.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818   -1.0182    3.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6469   -1.8499    1.7784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7135   -2.7733    1.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322   -0.7204    0.7252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5050    0.3180    1.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095    0.0159    2.5734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9726    1.2946    3.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3565   -0.5180    2.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.0621   -0.7165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5209   -2.3481   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683   -1.2910   -0.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    0.1328   -1.6698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4499    0.7195   -1.6251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0651    1.1370   -0.2006 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2404    1.7430   -0.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    3.0592   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    3.7556   -0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404    3.6117   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172    3.0237   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    1.7162   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463    0.7759   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -0.4578   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -0.7528   -2.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585    0.1808   -3.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    1.4134   -2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -4.1406   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514   -3.9459   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   -2.7138   -2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -1.6837    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -0.4282    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579    1.5148    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -0.1680    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455    0.0272    3.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.3064    3.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.1416    3.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -1.6028    3.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -2.4615    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -2.5579    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726    2.0147    2.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271    1.8302    3.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057    1.0695    4.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0503    0.2737    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242   -1.3217    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6636   -0.8700    3.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -3.1046   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -2.8072   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -2.1708   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   -0.4613   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    0.9241   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -0.1608   -2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.0234   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    1.5915   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    1.8889    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    4.6233    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    3.5641   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    0.9958    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281   -1.1888   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -1.7094   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441   -0.0431   -4.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    2.1395   -3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0  0  0  0
 24 26  1  6  0  0  0
 31 32  1  0  0  0  0
 27 28  1  0  0  0  0
  6 22  1  0  0  0  0
  4  2  1  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
 17 18  2  0  0  0  0
 33 34  1  0  0  0  0
 17 19  1  0  0  0  0
 34 36  1  0  0  0  0
 20 21  1  0  0  0  0
 34 35  2  0  0  0  0
 17  7  1  0  0  0  0
 37 36  2  0  0  0  0
 27 29  1  1  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  2  0  0  0  0
 32 33  1  0  0  0  0
  9 11  1  0  0  0  0
 20 22  1  0  0  0  0
 11 16  2  0  0  0  0
  6  5  1  6  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
 15 14  2  0  0  0  0
 19 24  1  0  0  0  0
 14 13  1  0  0  0  0
  6 32  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
 22 23  1  1  0  0  0
 37 38  1  0  0  0  0
 24 23  1  0  0  0  0
 38 39  2  0  0  0  0
 22 27  1  0  0  0  0
 39 40  1  0  0  0  0
 24 25  1  0  0  0  0
 40 41  2  0  0  0  0
 27 30  1  0  0  0  0
 41 42  1  0  0  0  0
  5  4  1  0  0  0  0
 42 43  2  0  0  0  0
 43 38  1  0  0  0  0
 19 54  1  1  0  0  0
 20 55  1  1  0  0  0
  7 49  1  6  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 71  1  1  0  0  0
 21 56  1  0  0  0  0
 29 66  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
 16 53  1  0  0  0  0
 14 52  1  0  0  0  0
 13 51  1  0  0  0  0
 12 50  1  0  0  0  0
 39 74  1  0  0  0  0
 40 75  1  0  0  0  0
 41 76  1  0  0  0  0
 42 77  1  0  0  0  0
 43 78  1  0  0  0  0
M  END

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    1.0122   -3.4171   -1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093   -2.6766   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691   -2.8775    0.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -1.7825   -0.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -1.0048    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -0.0469    0.8230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9326    0.5603    2.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4565    0.7468    2.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565    1.9853    2.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    2.9847    3.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    1.9806    3.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654    0.8152    3.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    0.9154    3.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959    2.1788    3.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919    3.3246    3.5890 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    3.1996    3.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -0.3615    3.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -0.5688    4.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818   -1.0182    3.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6469   -1.8499    1.7784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7135   -2.7733    1.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322   -0.7204    0.7252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5050    0.3180    1.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095    0.0159    2.5734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9726    1.2946    3.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3565   -0.5180    2.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.0621   -0.7165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5209   -2.3481   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683   -1.2910   -0.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    0.1328   -1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    0.7195   -1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    1.1370   -0.2006 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2404    1.7430   -0.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    3.0592   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    3.7556   -0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404    3.6117   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172    3.0237   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    1.7162   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463    0.7759   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -0.4578   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -0.7528   -2.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585    0.1808   -3.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    1.4134   -2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -4.1406   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514   -3.9459   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   -2.7138   -2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -1.6837    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -0.4282    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579    1.5148    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -0.1680    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455    0.0272    3.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.3064    3.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.1416    3.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -1.6028    3.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -2.4615    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -2.5579    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726    2.0147    2.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271    1.8302    3.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057    1.0695    4.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0503    0.2737    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242   -1.3217    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6636   -0.8700    3.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -3.1046   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -2.8072   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -2.1708   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   -0.4613   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    0.9241   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -0.1608   -2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.0234   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    1.5915   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    1.8889    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    4.6233    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    3.5641   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    0.9958    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281   -1.1888   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -1.7094   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441   -0.0431   -4.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    2.1395   -3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 24 26  1  6
 31 32  1  0
 27 28  1  0
  6 22  1  0
  4  2  1  0
  7  8  1  0
  2  1  1  0
  2  3  2  0
 17 18  2  0
 33 34  1  0
 17 19  1  0
 34 36  1  0
 20 21  1  0
 34 35  2  0
 17  7  1  0
 37 36  2  0
 27 29  1  1
  8  9  1  0
 19 20  1  0
  9 10  2  0
 32 33  1  0
  9 11  1  0
 20 22  1  0
 11 16  2  0
  6  5  1  6
 16 15  1  0
  6  7  1  0
 15 14  2  0
 19 24  1  0
 14 13  1  0
  6 32  1  0
 13 12  2  0
 12 11  1  0
 22 23  1  1
 37 38  1  0
 24 23  1  0
 38 39  2  0
 22 27  1  0
 39 40  1  0
 24 25  1  0
 40 41  2  0
 27 30  1  0
 41 42  1  0
  5  4  1  0
 42 43  2  0
 43 38  1  0
 19 54  1  1
 20 55  1  1
  7 49  1  6
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 32 71  1  1
 21 56  1  0
 29 66  1  0
  5 47  1  0
  5 48  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 36 72  1  0
 37 73  1  0
 16 53  1  0
 14 52  1  0
 13 51  1  0
 12 50  1  0
 39 74  1  0
 40 75  1  0
 41 76  1  0
 42 77  1  0
 43 78  1  0
M  END


  Mrv1652306212102373D          

 78 82  0  0  0  0            999 V2000
    1.0122   -3.4171   -1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093   -2.6766   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691   -2.8775    0.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -1.7825   -0.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -1.0048    0.6321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1000   -0.0469    0.8230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9326    0.5603    2.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4565    0.7468    2.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565    1.9853    2.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    2.9847    3.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    1.9806    3.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654    0.8152    3.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    0.9154    3.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959    2.1788    3.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919    3.3246    3.5890 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    3.1996    3.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -0.3615    3.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -0.5688    4.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818   -1.0182    3.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6469   -1.8499    1.7784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7135   -2.7733    1.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322   -0.7204    0.7252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5050    0.3180    1.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095    0.0159    2.5734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9726    1.2946    3.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3565   -0.5180    2.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.0621   -0.7165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5209   -2.3481   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683   -1.2910   -0.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    0.1328   -1.6698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4499    0.7195   -1.6251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0651    1.1370   -0.2006 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2404    1.7430   -0.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    3.0592   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    3.7556   -0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404    3.6117   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172    3.0237   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    1.7162   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463    0.7759   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -0.4578   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -0.7528   -2.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585    0.1808   -3.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    1.4134   -2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -4.1406   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514   -3.9459   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   -2.7138   -2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -1.6837    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -0.4282    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579    1.5148    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -0.1680    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455    0.0272    3.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.3064    3.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.1416    3.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -1.6028    3.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -2.4615    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -2.5579    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726    2.0147    2.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271    1.8302    3.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057    1.0695    4.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0503    0.2737    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242   -1.3217    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6636   -0.8700    3.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -3.1046   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -2.8072   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -2.1708   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   -0.4613   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    0.9241   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -0.1608   -2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.0234   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    1.5915   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    1.8889    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    4.6233    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    3.5641   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    0.9958    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281   -1.1888   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -1.7094   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441   -0.0431   -4.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    2.1395   -3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0  0  0  0
 24 26  1  6  0  0  0
 31 32  1  0  0  0  0
 27 28  1  0  0  0  0
  6 22  1  0  0  0  0
  4  2  1  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
 17 18  2  0  0  0  0
 33 34  1  0  0  0  0
 17 19  1  0  0  0  0
 34 36  1  0  0  0  0
 20 21  1  0  0  0  0
 34 35  2  0  0  0  0
 17  7  1  0  0  0  0
 37 36  2  0  0  0  0
 27 29  1  1  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  2  0  0  0  0
 32 33  1  0  0  0  0
  9 11  1  0  0  0  0
 20 22  1  0  0  0  0
 11 16  2  0  0  0  0
  6  5  1  6  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
 15 14  2  0  0  0  0
 19 24  1  0  0  0  0
 14 13  1  0  0  0  0
  6 32  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
 22 23  1  1  0  0  0
 37 38  1  0  0  0  0
 24 23  1  0  0  0  0
 38 39  2  0  0  0  0
 22 27  1  0  0  0  0
 39 40  1  0  0  0  0
 24 25  1  0  0  0  0
 40 41  2  0  0  0  0
 27 30  1  0  0  0  0
 41 42  1  0  0  0  0
  5  4  1  0  0  0  0
 42 43  2  0  0  0  0
 43 38  1  0  0  0  0
 19 54  1  1  0  0  0
 20 55  1  1  0  0  0
  7 49  1  6  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 71  1  1  0  0  0
 21 56  1  0  0  0  0
 29 66  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
 16 53  1  0  0  0  0
 14 52  1  0  0  0  0
 13 51  1  0  0  0  0
 12 50  1  0  0  0  0
 39 74  1  0  0  0  0
 40 75  1  0  0  0  0
 41 76  1  0  0  0  0
 42 77  1  0  0  0  0
 43 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043132

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]2([H])C(=O)[C@@]([H])(OC(=O)C3=C([H])N=C([H])C([H])=C3[H])[C@]3(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(\[H])C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]13OC2(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H35NO10/c1-19(34)40-18-31-22(41-23(35)13-12-20-9-6-5-7-10-20)14-15-30(4,39)32(31)26(37)24(29(2,3)43-32)25(36)27(31)42-28(38)21-11-8-16-33-17-21/h5-13,16-17,22,24,26-27,37,39H,14-15,18H2,1-4H3/b13-12-/t22-,24+,26+,27+,30-,31-,32-/m0/s1

> <INCHI_KEY>
BBRQXPPJMGLPCU-CTDAYVEMSA-N

> <FORMULA>
C32H35NO10

> <MOLECULAR_WEIGHT>
593.629

> <EXACT_MASS>
593.226096331

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.10002175135811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,6S,7S,9R,12R)-6-[(acetyloxy)methyl]-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-{[(2Z)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.5620414066666664

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.320632778633595

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.310716254524328

> <JCHEM_PKA_STRONGEST_BASIC>
3.2372214545461673

> <JCHEM_POLAR_SURFACE_AREA>
158.54999999999998

> <JCHEM_REFRACTIVITY>
150.86359999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,7S,9R,12R)-6-[(acetyloxy)methyl]-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-{[(2Z)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    1.0122   -3.4171   -1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093   -2.6766   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691   -2.8775    0.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -1.7825   -0.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -1.0048    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -0.0469    0.8230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9326    0.5603    2.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4565    0.7468    2.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565    1.9853    2.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    2.9847    3.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    1.9806    3.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654    0.8152    3.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    0.9154    3.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959    2.1788    3.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919    3.3246    3.5890 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    3.1996    3.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -0.3615    3.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -0.5688    4.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818   -1.0182    3.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6469   -1.8499    1.7784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7135   -2.7733    1.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322   -0.7204    0.7252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5050    0.3180    1.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095    0.0159    2.5734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9726    1.2946    3.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3565   -0.5180    2.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.0621   -0.7165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5209   -2.3481   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683   -1.2910   -0.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    0.1328   -1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    0.7195   -1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    1.1370   -0.2006 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2404    1.7430   -0.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    3.0592   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    3.7556   -0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404    3.6117   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172    3.0237   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    1.7162   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463    0.7759   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -0.4578   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -0.7528   -2.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585    0.1808   -3.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    1.4134   -2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -4.1406   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514   -3.9459   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   -2.7138   -2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -1.6837    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -0.4282    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579    1.5148    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -0.1680    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455    0.0272    3.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.3064    3.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.1416    3.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -1.6028    3.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -2.4615    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -2.5579    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726    2.0147    2.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271    1.8302    3.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057    1.0695    4.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0503    0.2737    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242   -1.3217    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6636   -0.8700    3.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -3.1046   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -2.8072   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -2.1708   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   -0.4613   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    0.9241   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -0.1608   -2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.0234   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    1.5915   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    1.8889    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    4.6233    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    3.5641   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    0.9958    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281   -1.1888   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -1.7094   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441   -0.0431   -4.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    2.1395   -3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 24 26  1  6
 31 32  1  0
 27 28  1  0
  6 22  1  0
  4  2  1  0
  7  8  1  0
  2  1  1  0
  2  3  2  0
 17 18  2  0
 33 34  1  0
 17 19  1  0
 34 36  1  0
 20 21  1  0
 34 35  2  0
 17  7  1  0
 37 36  2  0
 27 29  1  1
  8  9  1  0
 19 20  1  0
  9 10  2  0
 32 33  1  0
  9 11  1  0
 20 22  1  0
 11 16  2  0
  6  5  1  6
 16 15  1  0
  6  7  1  0
 15 14  2  0
 19 24  1  0
 14 13  1  0
  6 32  1  0
 13 12  2  0
 12 11  1  0
 22 23  1  1
 37 38  1  0
 24 23  1  0
 38 39  2  0
 22 27  1  0
 39 40  1  0
 24 25  1  0
 40 41  2  0
 27 30  1  0
 41 42  1  0
  5  4  1  0
 42 43  2  0
 43 38  1  0
 19 54  1  1
 20 55  1  1
  7 49  1  6
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 32 71  1  1
 21 56  1  0
 29 66  1  0
  5 47  1  0
  5 48  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 36 72  1  0
 37 73  1  0
 16 53  1  0
 14 52  1  0
 13 51  1  0
 12 50  1  0
 39 74  1  0
 40 75  1  0
 41 76  1  0
 42 77  1  0
 43 78  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.012  -3.417  -1.967  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.109  -2.677  -0.669  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.969  -2.878   0.177  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.082  -1.783  -0.556  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.123  -1.005   0.632  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.100  -0.047   0.823  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.933   0.560   2.263  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.457   0.747   2.595  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.857   1.985   2.959  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.160   2.985   3.003  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.307   1.981   3.240  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.065   0.815   3.379  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.434   0.915   3.625  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.996   2.179   3.720  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.292   3.325   3.589  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.960   3.200   3.363  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.544  -0.362   3.348  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.987  -0.569   4.427  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.882  -1.018   3.029  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.647  -1.850   1.778  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.713  -2.773   1.598  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.532  -0.720   0.725  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.505   0.318   1.213  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.910   0.016   2.573  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.973   1.295   3.426  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.356  -0.518   2.550  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.042  -1.062  -0.717  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.521  -2.348  -1.366  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.468  -1.291  -0.602  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.856   0.133  -1.670  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.450   0.720  -1.625  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.065   1.137  -0.201  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.240   1.743  -0.206  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.288   3.059  -0.530  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.657   3.756  -0.867  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.640   3.612  -0.328  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.817   3.024  -0.593  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.033   1.716  -1.218  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.846   0.776  -0.579  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.104  -0.458  -1.179  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.564  -0.753  -2.430  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.759   0.181  -3.078  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.496   1.413  -2.477  0.00  0.00           C+0
HETATM   44  H   UNK     0       0.195  -4.141  -1.919  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.951  -3.946  -2.153  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.852  -2.714  -2.789  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.198  -1.684   1.490  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.055  -0.428   0.604  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.458   1.515   2.312  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.608  -0.168   3.303  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.045   0.027   3.742  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.058   2.306   3.911  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.424   4.142   3.275  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.228  -1.603   3.887  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.745  -2.462   1.840  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.195  -2.558   0.770  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.673   2.015   2.985  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.027   1.830   3.504  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.306   1.069   4.445  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.050   0.274   2.241  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.524  -1.322   1.835  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.664  -0.870   3.541  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.245  -3.105  -0.626  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.293  -2.807  -1.997  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.667  -2.171  -2.022  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.841  -0.461  -0.237  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.577   0.924  -1.423  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.105  -0.161  -2.698  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.715   0.023  -2.041  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.411   1.591  -2.289  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.794   1.889   0.133  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.628   4.623   0.067  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.732   3.564  -0.353  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.286   0.996   0.391  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.728  -1.189  -0.671  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.778  -1.709  -2.900  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.344  -0.043  -4.058  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.883   2.139  -3.006  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    6    4   47   48                                             
CONECT    6   22    5    7   32                                             
CONECT    7    8   17    6   49                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   16   12                                                  
CONECT   12   13   11   50                                                  
CONECT   13   14   12   51                                                  
CONECT   14   15   13   52                                                  
CONECT   15   16   14                                                       
CONECT   16   11   15   53                                                  
CONECT   17   18   19    7                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24   54                                             
CONECT   20   21   19   22   55                                             
CONECT   21   20   56                                                       
CONECT   22    6   20   23   27                                             
CONECT   23   22   24                                                       
CONECT   24   26   19   23   25                                             
CONECT   25   24   57   58   59                                             
CONECT   26   24   60   61   62                                             
CONECT   27   28   29   22   30                                             
CONECT   28   27   63   64   65                                             
CONECT   29   27   66                                                       
CONECT   30   31   27   67   68                                             
CONECT   31   30   32   69   70                                             
CONECT   32   31   33    6   71                                             
CONECT   33   34   32                                                       
CONECT   34   33   36   35                                                  
CONECT   35   34                                                            
CONECT   36   34   37   72                                                  
CONECT   37   36   38   73                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   74                                                  
CONECT   40   39   41   75                                                  
CONECT   41   40   42   76                                                  
CONECT   42   41   43   77                                                  
CONECT   43   42   38   78                                                  
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    7                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   16                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   39                                                            
CONECT   75   40                                                            
CONECT   76   41                                                            
CONECT   77   42                                                            
CONECT   78   43                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  164    0
END

RDKit          3D

78 82  0  0  0  0  0  0  0  0999 V2000
    1.0122   -3.4171   -1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093   -2.6766   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691   -2.8775    0.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -1.7825   -0.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -1.0048    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -0.0469    0.8230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9326    0.5603    2.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4565    0.7468    2.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565    1.9853    2.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    2.9847    3.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    1.9806    3.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654    0.8152    3.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    0.9154    3.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959    2.1788    3.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919    3.3246    3.5890 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    3.1996    3.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -0.3615    3.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -0.5688    4.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818   -1.0182    3.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6469   -1.8499    1.7784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7135   -2.7733    1.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322   -0.7204    0.7252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5050    0.3180    1.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095    0.0159    2.5734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9726    1.2946    3.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3565   -0.5180    2.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.0621   -0.7165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5209   -2.3481   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683   -1.2910   -0.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    0.1328   -1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    0.7195   -1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    1.1370   -0.2006 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2404    1.7430   -0.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    3.0592   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    3.7556   -0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404    3.6117   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172    3.0237   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    1.7162   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463    0.7759   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -0.4578   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -0.7528   -2.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585    0.1808   -3.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    1.4134   -2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -4.1406   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514   -3.9459   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   -2.7138   -2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -1.6837    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -0.4282    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579    1.5148    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -0.1680    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455    0.0272    3.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.3064    3.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.1416    3.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -1.6028    3.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -2.4615    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -2.5579    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726    2.0147    2.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271    1.8302    3.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057    1.0695    4.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0503    0.2737    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242   -1.3217    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6636   -0.8700    3.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -3.1046   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -2.8072   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -2.1708   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   -0.4613   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    0.9241   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -0.1608   -2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.0234   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    1.5915   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    1.8889    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    4.6233    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    3.5641   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    0.9958    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281   -1.1888   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -1.7094   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441   -0.0431   -4.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    2.1395   -3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 24 26  1  6
 31 32  1  0
 27 28  1  0
  6 22  1  0
  4  2  1  0
  7  8  1  0
  2  1  1  0
  2  3  2  0
 17 18  2  0
 33 34  1  0
 17 19  1  0
 34 36  1  0
 20 21  1  0
 34 35  2  0
 17  7  1  0
 37 36  2  0
 27 29  1  1
  8  9  1  0
 19 20  1  0
  9 10  2  0
 32 33  1  0
  9 11  1  0
 20 22  1  0
 11 16  2  0
  6  5  1  6
 16 15  1  0
  6  7  1  0
 15 14  2  0
 19 24  1  0
 14 13  1  0
  6 32  1  0
 13 12  2  0
 12 11  1  0
 22 23  1  1
 37 38  1  0
 24 23  1  0
 38 39  2  0
 22 27  1  0
 39 40  1  0
 24 25  1  0
 40 41  2  0
 27 30  1  0
 41 42  1  0
  5  4  1  0
 42 43  2  0
 43 38  1  0
 19 54  1  1
 20 55  1  1
  7 49  1  6
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 32 71  1  1
 21 56  1  0
 29 66  1  0
  5 47  1  0
  5 48  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 36 72  1  0
 37 73  1  0
 16 53  1  0
 14 52  1  0
 13 51  1  0
 12 50  1  0
 39 74  1  0
 40 75  1  0
 41 76  1  0
 42 77  1  0
 43 78  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₅NO₁₀

Average Mass

593.6290 Da

Monoisotopic Mass

593.22610 Da

IUPAC Name

(1S,2S,5S,6S,7S,9R,12R)-6-[(acetyloxy)methyl]-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-{[(2Z)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate

Traditional Name

(1S,2S,5S,6S,7S,9R,12R)-6-[(acetyloxy)methyl]-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-{[(2Z)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@@]2([H])C(=O)[C@@]([H])(OC(=O)C3=C([H])N=C([H])C([H])=C3[H])[C@]3(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(\[H])C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]13OC2(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H35NO10/c1-19(34)40-18-31-22(41-23(35)13-12-20-9-6-5-7-10-20)14-15-30(4,39)32(31)26(37)24(29(2,3)43-32)25(36)27(31)42-28(38)21-11-8-16-33-17-21/h5-13,16-17,22,24,26-27,37,39H,14-15,18H2,1-4H3/b13-12-/t22-,24+,26+,27+,30-,31-,32-/m0/s1

InChI Key

BBRQXPPJMGLPCU-CTDAYVEMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Tripterygium wilfordii	JEOL database	Wang, C., et al, J. Nat. Prod. 76, 85 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Agarofurans

Alternative Parents

Substituents

Agarofuran
Cinnamic acid or derivatives
Cinnamic acid ester
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Tricarboxylic acid or derivatives
Styrene
Fatty acid ester
Oxepane
Monocyclic benzene moiety
Pyridine
Fatty acyl
Benzenoid
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.34	ALOGPS
logP	2.56	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.31	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	158.55 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	150.86 m³·mol⁻¹	ChemAxon
Polarizability	58.1 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

29419924

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71524355

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, C., et al. (2013). Wang, C., et al, J. Nat. Prod. 76, 85 (2013). J. Nat. Prod..

Showing NP-Card for triptersinine B (NP0043132)

MOL for NP0043132 (triptersinine B)

3D MOL for NP0043132 (triptersinine B)

3D SDF for NP0043132 (triptersinine B)

3D-SDF for NP0043132 (triptersinine B)

PDB for NP0043132 (triptersinine B)

3D PDB for NP0043132 (triptersinine B)

SMILES for NP0043132 (triptersinine B)

INCHI for NP0043132 (triptersinine B)

Structure for NP0043132 (triptersinine B)

3D Structure for NP0043132 (triptersinine B)