NP-MRD: Showing NP-Card for scabellone C (NP0040955)

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Record Information

Version

2.0

Created at

2021-06-20 22:59:14 UTC

Updated at

2021-06-30 00:15:11 UTC

NP-MRD ID

NP0040955

Secondary Accession Numbers

None

Natural Product Identification

Common Name

scabellone C

Provided By

JEOL Database JEOL Logo

Description

(5S,12S)-12-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-8,15-dimethoxy-5-methyl-5-(4-methylpent-3-en-1-yl)-6,11-dioxatetracyclo[8.8.0.0²,⁷.0¹³,¹⁸]Octadeca-1,3,7,9,13(18),15-hexaene-14,17-dione belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. scabellone C is found in Aplidium scabellum. scabellone C was first documented in 2011 (Chan, S. T. S., et al.). Based on a literature review very few articles have been published on (5S,12S)-12-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-8,15-dimethoxy-5-methyl-5-(4-methylpent-3-en-1-yl)-6,11-dioxatetracyclo[8.8.0.0²,⁷.0¹³,¹⁸]Octadeca-1,3,7,9,13(18),15-hexaene-14,17-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100593D          

 80 83  0  0  0  0            999 V2000
    1.0265    5.5400   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    4.3262   -1.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    3.2658   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    2.1152   -1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    0.9200   -1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.0112   -2.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    0.9011   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    2.0662    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    3.3437   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.4080    0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647    2.1543    0.9177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4066    1.9246    2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    2.8295    3.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    4.3161    3.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    2.3621    4.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3010    2.4739    4.9952 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4998    1.4923    4.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    1.7529    3.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    3.1246    2.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.6277    2.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837    1.2013    0.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111   -0.0642    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191   -1.1006    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -2.4211    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6086   -3.5155    0.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -3.2809    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -2.6803    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -1.6337   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -0.2978   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325   -2.0118   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -3.2848   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -4.3388   -0.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4026   -5.6506   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -4.5514   -2.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3233   -5.1507   -3.2249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8154   -4.2300   -3.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -4.4731   -3.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300   -3.4006   -3.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686   -5.7634   -3.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -4.0055   -0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    5.3755    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    6.2059   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290    6.0369   -0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    2.0247   -2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624    3.1195    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    0.8790    2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    4.8228    3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    4.6082    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677    4.6964    3.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    1.3249    4.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    2.9537    5.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    2.2463    6.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    3.5059    4.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    0.4496    4.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    3.1731    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    3.9183    3.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    3.3475    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -0.3563    2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    0.7172    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.6569    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274   -0.8404    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4833   -4.2532    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280   -2.7622    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4542   -2.7306   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -1.2750   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -3.5707   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -5.9994   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -5.5316    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531   -6.4423   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -3.6027   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234   -5.2106   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -6.1221   -2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -5.3600   -4.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -3.2455   -3.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.7391   -4.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -3.1664   -3.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -2.4710   -4.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460   -6.5494   -2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -5.5970   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   -6.1484   -3.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  1  0  0  0
 22 21  1  0  0  0  0
 31 32  1  0  0  0  0
 24 25  1  0  0  0  0
 32 40  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  2  0  0  0  0
 27 28  1  0  0  0  0
 11 12  1  0  0  0  0
 27 24  2  0  0  0  0
 12 13  2  0  0  0  0
 29 28  2  0  0  0  0
 13 15  1  0  0  0  0
 24 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 23 22  2  0  0  0  0
 17 18  2  3  0  0  0
  7  5  1  0  0  0  0
 18 19  1  0  0  0  0
  8  9  1  0  0  0  0
 18 20  1  0  0  0  0
  9  3  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  2  0  0  0  0
  2  1  1  0  0  0  0
  4  5  1  0  0  0  0
 25 26  1  0  0  0  0
 29  7  1  0  0  0  0
 32 34  1  0  0  0  0
 22 29  1  0  0  0  0
 34 35  1  0  0  0  0
  9 10  2  0  0  0  0
 35 36  1  0  0  0  0
 27 40  1  0  0  0  0
 36 37  2  3  0  0  0
 11 21  1  0  0  0  0
  5  6  2  0  0  0  0
 11 45  1  1  0  0  0
 28 30  1  0  0  0  0
 37 38  1  0  0  0  0
  3  2  1  0  0  0  0
 37 39  1  0  0  0  0
 23 61  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
  4 44  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 12 46  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    1.0265    5.5400   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    4.3262   -1.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    3.2658   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    2.1152   -1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    0.9200   -1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.0112   -2.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    0.9011   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    2.0662    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    3.3437   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.4080    0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647    2.1543    0.9177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4066    1.9246    2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    2.8295    3.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    4.3161    3.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    2.3621    4.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010    2.4739    4.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    1.4923    4.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    1.7529    3.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    3.1246    2.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.6277    2.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837    1.2013    0.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111   -0.0642    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191   -1.1006    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -2.4211    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6086   -3.5155    0.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -3.2809    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -2.6803    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -1.6337   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -0.2978   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325   -2.0118   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -3.2848   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -4.3388   -0.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4026   -5.6506   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -4.5514   -2.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -5.1507   -3.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -4.2300   -3.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -4.4731   -3.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300   -3.4006   -3.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686   -5.7634   -3.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -4.0055   -0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    5.3755    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    6.2059   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290    6.0369   -0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    2.0247   -2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624    3.1195    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    0.8790    2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    4.8228    3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    4.6082    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677    4.6964    3.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    1.3249    4.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    2.9537    5.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    2.2463    6.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    3.5059    4.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    0.4496    4.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    3.1731    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    3.9183    3.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    3.3475    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -0.3563    2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    0.7172    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.6569    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274   -0.8404    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4833   -4.2532    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280   -2.7622    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4542   -2.7306   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -1.2750   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -3.5707   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -5.9994   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -5.5316    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531   -6.4423   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -3.6027   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234   -5.2106   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -6.1221   -2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -5.3600   -4.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -3.2455   -3.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.7391   -4.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -3.1664   -3.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -2.4710   -4.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460   -6.5494   -2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -5.5970   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   -6.1484   -3.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  2  0
 32 33  1  1
 22 21  1  0
 31 32  1  0
 24 25  1  0
 32 40  1  0
  8 11  1  0
  7  8  2  0
 27 28  1  0
 11 12  1  0
 27 24  2  0
 12 13  2  0
 29 28  2  0
 13 15  1  0
 24 23  1  0
 15 16  1  0
 16 17  1  0
 23 22  2  0
 17 18  2  3
  7  5  1  0
 18 19  1  0
  8  9  1  0
 18 20  1  0
  9  3  1  0
 13 14  1  0
  3  4  2  0
  2  1  1  0
  4  5  1  0
 25 26  1  0
 29  7  1  0
 32 34  1  0
 22 29  1  0
 34 35  1  0
  9 10  2  0
 35 36  1  0
 27 40  1  0
 36 37  2  3
 11 21  1  0
  5  6  2  0
 11 45  1  1
 28 30  1  0
 37 38  1  0
  3  2  1  0
 37 39  1  0
 23 61  1  0
 30 65  1  0
 31 66  1  0
  4 44  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 12 46  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
  1 41  1  0
  1 42  1  0
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 26 62  1  0
 26 63  1  0
 26 64  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 38 75  1  0
 38 76  1  0
 38 77  1  0
 39 78  1  0
 39 79  1  0
 39 80  1  0
M  END


  Mrv1652306212100593D          

 80 83  0  0  0  0            999 V2000
    1.0265    5.5400   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    4.3262   -1.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    3.2658   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    2.1152   -1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    0.9200   -1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.0112   -2.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    0.9011   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    2.0662    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    3.3437   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.4080    0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647    2.1543    0.9177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4066    1.9246    2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    2.8295    3.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    4.3161    3.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    2.3621    4.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3010    2.4739    4.9952 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4998    1.4923    4.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    1.7529    3.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    3.1246    2.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.6277    2.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837    1.2013    0.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111   -0.0642    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191   -1.1006    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -2.4211    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6086   -3.5155    0.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -3.2809    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -2.6803    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -1.6337   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -0.2978   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325   -2.0118   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -3.2848   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -4.3388   -0.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4026   -5.6506   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -4.5514   -2.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3233   -5.1507   -3.2249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8154   -4.2300   -3.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -4.4731   -3.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300   -3.4006   -3.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686   -5.7634   -3.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -4.0055   -0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    5.3755    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    6.2059   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290    6.0369   -0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    2.0247   -2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624    3.1195    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    0.8790    2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    4.8228    3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    4.6082    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677    4.6964    3.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    1.3249    4.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    2.9537    5.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    2.2463    6.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    3.5059    4.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    0.4496    4.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    3.1731    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    3.9183    3.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    3.3475    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -0.3563    2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    0.7172    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.6569    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274   -0.8404    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4833   -4.2532    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280   -2.7622    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4542   -2.7306   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -1.2750   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -3.5707   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -5.9994   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -5.5316    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531   -6.4423   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -3.6027   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234   -5.2106   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -6.1221   -2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -5.3600   -4.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -3.2455   -3.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.7391   -4.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -3.1664   -3.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -2.4710   -4.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460   -6.5494   -2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -5.5970   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   -6.1484   -3.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  1  0  0  0
 22 21  1  0  0  0  0
 31 32  1  0  0  0  0
 24 25  1  0  0  0  0
 32 40  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  2  0  0  0  0
 27 28  1  0  0  0  0
 11 12  1  0  0  0  0
 27 24  2  0  0  0  0
 12 13  2  0  0  0  0
 29 28  2  0  0  0  0
 13 15  1  0  0  0  0
 24 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 23 22  2  0  0  0  0
 17 18  2  3  0  0  0
  7  5  1  0  0  0  0
 18 19  1  0  0  0  0
  8  9  1  0  0  0  0
 18 20  1  0  0  0  0
  9  3  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  2  0  0  0  0
  2  1  1  0  0  0  0
  4  5  1  0  0  0  0
 25 26  1  0  0  0  0
 29  7  1  0  0  0  0
 32 34  1  0  0  0  0
 22 29  1  0  0  0  0
 34 35  1  0  0  0  0
  9 10  2  0  0  0  0
 35 36  1  0  0  0  0
 27 40  1  0  0  0  0
 36 37  2  3  0  0  0
 11 21  1  0  0  0  0
  5  6  2  0  0  0  0
 11 45  1  1  0  0  0
 28 30  1  0  0  0  0
 37 38  1  0  0  0  0
  3  2  1  0  0  0  0
 37 39  1  0  0  0  0
 23 61  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
  4 44  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 12 46  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040955

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])[C@]1([H])OC2=C([H])C(OC([H])([H])[H])=C3O[C@@](C([H])=C([H])C3=C2C2=C1C(=O)C(OC([H])([H])[H])=C([H])C2=O)(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H40O6/c1-20(2)11-9-13-22(5)17-25-31-30(24(35)18-27(37-7)32(31)36)29-23-14-16-34(6,15-10-12-21(3)4)40-33(23)28(38-8)19-26(29)39-25/h11-12,14,16-19,25H,9-10,13,15H2,1-8H3/b22-17+/t25-,34-/m0/s1

> <INCHI_KEY>
UFSDVPUEJQRNDS-YCGPZKKWSA-N

> <FORMULA>
C34H40O6

> <MOLECULAR_WEIGHT>
544.688

> <EXACT_MASS>
544.282489008

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
60.9284420679641

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,12S)-12-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-8,15-dimethoxy-5-methyl-5-(4-methylpent-3-en-1-yl)-6,11-dioxatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1,3,7,9,13(18),15-hexaene-14,17-dione

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
7.323404026333335

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.334534315777381

> <JCHEM_POLAR_SURFACE_AREA>
71.06000000000002

> <JCHEM_REFRACTIVITY>
163.7064

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.69e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,12S)-12-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-8,15-dimethoxy-5-methyl-5-(4-methylpent-3-en-1-yl)-6,11-dioxatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1,3,7,9,13(18),15-hexaene-14,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    1.0265    5.5400   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    4.3262   -1.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    3.2658   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    2.1152   -1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    0.9200   -1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.0112   -2.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    0.9011   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    2.0662    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    3.3437   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.4080    0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647    2.1543    0.9177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4066    1.9246    2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    2.8295    3.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    4.3161    3.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    2.3621    4.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010    2.4739    4.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    1.4923    4.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    1.7529    3.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    3.1246    2.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.6277    2.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837    1.2013    0.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111   -0.0642    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191   -1.1006    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -2.4211    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6086   -3.5155    0.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -3.2809    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -2.6803    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -1.6337   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -0.2978   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325   -2.0118   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -3.2848   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -4.3388   -0.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4026   -5.6506   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -4.5514   -2.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -5.1507   -3.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -4.2300   -3.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -4.4731   -3.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300   -3.4006   -3.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686   -5.7634   -3.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -4.0055   -0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    5.3755    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    6.2059   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290    6.0369   -0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    2.0247   -2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624    3.1195    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    0.8790    2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    4.8228    3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    4.6082    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677    4.6964    3.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    1.3249    4.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    2.9537    5.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    2.2463    6.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    3.5059    4.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    0.4496    4.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    3.1731    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    3.9183    3.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    3.3475    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -0.3563    2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    0.7172    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.6569    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274   -0.8404    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4833   -4.2532    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280   -2.7622    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4542   -2.7306   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -1.2750   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -3.5707   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -5.9994   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -5.5316    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531   -6.4423   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -3.6027   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234   -5.2106   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -6.1221   -2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -5.3600   -4.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -3.2455   -3.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.7391   -4.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -3.1664   -3.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -2.4710   -4.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460   -6.5494   -2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -5.5970   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   -6.1484   -3.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  2  0
 32 33  1  1
 22 21  1  0
 31 32  1  0
 24 25  1  0
 32 40  1  0
  8 11  1  0
  7  8  2  0
 27 28  1  0
 11 12  1  0
 27 24  2  0
 12 13  2  0
 29 28  2  0
 13 15  1  0
 24 23  1  0
 15 16  1  0
 16 17  1  0
 23 22  2  0
 17 18  2  3
  7  5  1  0
 18 19  1  0
  8  9  1  0
 18 20  1  0
  9  3  1  0
 13 14  1  0
  3  4  2  0
  2  1  1  0
  4  5  1  0
 25 26  1  0
 29  7  1  0
 32 34  1  0
 22 29  1  0
 34 35  1  0
  9 10  2  0
 35 36  1  0
 27 40  1  0
 36 37  2  3
 11 21  1  0
  5  6  2  0
 11 45  1  1
 28 30  1  0
 37 38  1  0
  3  2  1  0
 37 39  1  0
 23 61  1  0
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 33 67  1  0
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 16 52  1  0
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 17 54  1  0
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 20 59  1  0
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 14 47  1  0
 14 48  1  0
 14 49  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 38 75  1  0
 38 76  1  0
 38 77  1  0
 39 78  1  0
 39 79  1  0
 39 80  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       1.026   5.540  -0.593  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.268   4.326  -1.294  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.394   3.266  -1.095  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.686   2.115  -1.706  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.164   0.920  -1.611  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.001   0.011  -2.414  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.204   0.901  -0.549  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.563   2.066   0.017  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.865   3.344  -0.285  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.317   4.408   0.121  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.765   2.154   0.918  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.407   1.925   2.371  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.231   2.829   3.357  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.406   4.316   3.211  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.813   2.362   4.741  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.301   2.474   4.995  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.500   1.492   4.176  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.407   1.753   3.215  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.802   3.125   2.744  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.121   0.628   2.511  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.784   1.201   0.520  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.311  -0.064   0.254  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.219  -1.101   0.480  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.806  -2.421   0.347  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.609  -3.515   0.543  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.987  -3.281   0.797  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.464  -2.680   0.022  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.542  -1.634  -0.200  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.991  -0.298  -0.172  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.133  -2.012  -0.335  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.165  -3.285  -0.612  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.900  -4.339  -0.775  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.403  -5.651  -0.150  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.343  -4.551  -2.247  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.323  -5.151  -3.225  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.815  -4.230  -3.562  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.139  -4.473  -3.486  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.130  -3.401  -3.860  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.769  -5.763  -3.041  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.088  -4.005  -0.016  0.00  0.00           O+0
HETATM   41  H   UNK     0       0.975   5.375   0.487  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.874   6.206  -0.784  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.129   6.037  -0.973  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.557   2.025  -2.344  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.262   3.119   0.792  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.234   0.879   2.627  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.440   4.823   3.299  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.852   4.608   2.259  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.068   4.696   3.996  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.135   1.325   4.906  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.348   2.954   5.494  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.113   2.246   6.052  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.031   3.506   4.852  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.301   0.450   4.427  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.760   3.173   1.652  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.153   3.918   3.120  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.827   3.348   3.056  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.816  -0.356   2.882  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.203   0.717   2.655  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.908   0.657   1.438  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.227  -0.840   0.782  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.483  -4.253   0.871  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.128  -2.762   1.750  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.454  -2.731  -0.027  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.651  -1.275  -0.218  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.204  -3.571  -0.748  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.535  -5.999  -0.594  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.240  -5.532   0.929  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.153  -6.442  -0.260  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.718  -3.603  -2.657  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.223  -5.211  -2.242  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.013  -6.122  -2.857  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.850  -5.360  -4.165  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.495  -3.245  -3.910  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.760  -3.739  -4.689  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.774  -3.166  -3.005  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.642  -2.471  -4.171  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.046  -6.549  -2.815  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.367  -5.597  -2.139  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.429  -6.148  -3.826  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3                                                       
CONECT    3    9    4    2                                                  
CONECT    4    3    5   44                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5   29                                                  
CONECT    8   11    7    9                                                  
CONECT    9    8    3   10                                                  
CONECT   10    9                                                            
CONECT   11    8   12   21   45                                             
CONECT   12   11   13   46                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13   47   48   49                                             
CONECT   15   13   16   50   51                                             
CONECT   16   15   17   52   53                                             
CONECT   17   16   18   54                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   55   56   57                                             
CONECT   20   18   58   59   60                                             
CONECT   21   22   11                                                       
CONECT   22   21   23   29                                                  
CONECT   23   24   22   61                                                  
CONECT   24   25   27   23                                                  
CONECT   25   24   26                                                       
CONECT   26   25   62   63   64                                             
CONECT   27   28   24   40                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28    7   22                                                  
CONECT   30   31   28   65                                                  
CONECT   31   30   32   66                                                  
CONECT   32   33   31   40   34                                             
CONECT   33   32   67   68   69                                             
CONECT   34   32   35   70   71                                             
CONECT   35   34   36   72   73                                             
CONECT   36   35   37   74                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   75   76   77                                             
CONECT   39   37   78   79   80                                             
CONECT   40   32   27                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    4                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   23                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   38                                                            
CONECT   76   38                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
    1.0265    5.5400   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    4.3262   -1.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    3.2658   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    2.1152   -1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    0.9200   -1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.0112   -2.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    0.9011   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    2.0662    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    3.3437   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.4080    0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3013    0.4496    4.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    3.1731    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    3.9183    3.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    3.3475    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -0.3563    2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    0.7172    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4833   -4.2532    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280   -2.7622    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4542   -2.7306   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2397   -5.5316    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2234   -5.2106   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8501   -5.3600   -4.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -3.2455   -3.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.7391   -4.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -3.1664   -3.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4288   -6.1484   -3.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₀O₆

Average Mass

544.6880 Da

Monoisotopic Mass

544.28249 Da

IUPAC Name

(5S,12S)-12-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-8,15-dimethoxy-5-methyl-5-(4-methylpent-3-en-1-yl)-6,11-dioxatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1,3,7,9,13(18),15-hexaene-14,17-dione

Traditional Name

(5S,12S)-12-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-8,15-dimethoxy-5-methyl-5-(4-methylpent-3-en-1-yl)-6,11-dioxatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1,3,7,9,13(18),15-hexaene-14,17-dione

CAS Registry Number

Not Available

SMILES

[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])[C@]1([H])OC2=C([H])C(OC([H])([H])[H])=C3O[C@@](C([H])=C([H])C3=C2C2=C1C(=O)C(OC([H])([H])[H])=C([H])C2=O)(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C34H40O6/c1-20(2)11-9-13-22(5)17-25-31-30(24(35)18-27(37-7)32(31)36)29-23-14-16-34(6,15-10-12-21(3)4)40-33(23)28(38-8)19-26(29)39-25/h11-12,14,16-19,25H,9-10,13,15H2,1-8H3/b22-17+/t25-,34-/m0/s1

InChI Key

UFSDVPUEJQRNDS-YCGPZKKWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aplidium scabellum	JEOL database	Chan, S. T. S., et al, J. Org. Chem. 76, 9151 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Benzopyran
1-benzopyran
Anisole
Phenol ether
Alkyl aryl ether
Benzenoid
Vinylogous ester
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxide
Organic oxygen 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	5.48	ALOGPS
logP	7.32	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	163.71 m³·mol⁻¹	ChemAxon
Polarizability	60.93 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28185144

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56654277

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chan, S. T. S., et al. (2011). Chan, S. T. S., et al, J. Org. Chem. 76, 9151 (2011). J. Org. Chem..

Showing NP-Card for scabellone C (NP0040955)

MOL for NP0040955 (scabellone C)

3D MOL for NP0040955 (scabellone C)

3D SDF for NP0040955 (scabellone C)

3D-SDF for NP0040955 (scabellone C)

PDB for NP0040955 (scabellone C)

3D PDB for NP0040955 (scabellone C)

SMILES for NP0040955 (scabellone C)

INCHI for NP0040955 (scabellone C)

Structure for NP0040955 (scabellone C)

3D Structure for NP0040955 (scabellone C)