NP-MRD: Showing NP-Card for rhodomicranol A (NP0042257)

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Record Information

Version

2.0

Created at

2021-06-20 23:57:50 UTC

Updated at

2021-06-30 00:17:14 UTC

NP-MRD ID

NP0042257

Secondary Accession Numbers

None

Natural Product Identification

Common Name

rhodomicranol A

Provided By

JEOL Database JEOL Logo

Description

(1S,3R,5R,7R,9S,11S,13S,16R,17R,19R)-5-(3,4-dihydroxyphenyl)-9,17-dihydroxy-8,8,17-trimethyl-12-methylidene-4,6-dioxapentacyclo[14.2.1.0¹,¹³.0³,⁷.0⁷,¹¹]Nonadecan-19-yl acetate belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. rhodomicranol A is found in Rhododendron micranthum. rhodomicranol A was first documented in 2013 (Zhang, M., et al.). Based on a literature review very few articles have been published on (1S,3R,5R,7R,9S,11S,13S,16R,17R,19R)-5-(3,4-dihydroxyphenyl)-9,17-dihydroxy-8,8,17-trimethyl-12-methylidene-4,6-dioxapentacyclo[14.2.1.0¹,¹³.0³,⁷.0⁷,¹¹]Nonadecan-19-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101573D          

 75 80  0  0  0  0            999 V2000
   -0.2361   -1.8932   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -0.6778    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    0.3667   -0.1679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5754   -0.1700   -0.9946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4115   -0.0528   -2.5126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7332    1.2509   -2.9576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3542    1.3270   -2.2750 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4627    2.3769   -2.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    2.1073   -4.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    3.3204   -4.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    1.0359   -4.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    1.6655   -0.8151 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4320    2.2837   -0.0359 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3464    2.3006    1.4939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8944    2.8765    1.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    2.0829    2.9830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8949    1.9912    2.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    0.7879    3.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675    0.7189    3.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889    1.8567    2.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0510    1.7890    2.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405    3.0599    2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8124    4.1462    2.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531    3.1377    2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640    0.7942    2.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680    0.9481    2.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7101   -0.2881    1.2785 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0864   -1.4089    2.2770 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5779   -0.7076    3.5539 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6393   -0.9706    4.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    0.8070    3.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0436    1.1198    2.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    1.6805    4.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    2.7333   -1.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4217    2.5414   -2.4605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9425    2.5760   -2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    3.6308   -3.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -2.2326   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -2.6070   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    0.6442    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -1.2000   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    0.4017   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -0.1537   -2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -0.8973   -2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    1.2670   -4.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035    0.3845   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    3.5814   -3.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    3.1063   -5.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668    4.1521   -4.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    3.3260   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    1.7972   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    2.9844    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    2.5710    3.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -0.1130    3.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831   -0.2146    3.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3310    2.6961    2.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    4.9082    2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    4.0751    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -0.0892    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376   -2.0701    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921   -2.0209    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -1.1116    3.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216   -0.6157    4.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329    0.9710    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    2.1585    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.4763    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    1.4921    5.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    2.7456    4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    1.4895    5.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    2.5983   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162    3.7524   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    3.5582   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475    2.4239   -3.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446    1.8278   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080    4.4559   -2.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  6  0  0  0
 34 35  1  0  0  0  0
 29 31  1  0  0  0  0
 35 37  1  6  0  0  0
 14 13  1  0  0  0  0
  2  1  2  3  0  0  0
 12 13  1  1  0  0  0
 29 30  1  0  0  0  0
  3 12  1  0  0  0  0
 31 33  1  0  0  0  0
 31 26  1  0  0  0  0
 26 25  1  1  0  0  0
 14 15  1  0  0  0  0
 35 36  1  0  0  0  0
  3 40  1  1  0  0  0
 26 27  1  0  0  0  0
  7  8  1  0  0  0  0
 27 28  1  0  0  0  0
 27  2  1  0  0  0  0
 24 22  1  0  0  0  0
  3  4  1  0  0  0  0
 22 20  2  0  0  0  0
 12  7  1  0  0  0  0
 20 19  1  0  0  0  0
  7  6  1  0  0  0  0
 19 18  2  0  0  0  0
  6  5  1  0  0  0  0
 18 17  1  0  0  0  0
 17 24  2  0  0  0  0
  5  4  1  0  0  0  0
 17 16  1  0  0  0  0
 25 16  1  0  0  0  0
 15 16  1  0  0  0  0
 28 29  1  0  0  0  0
 16 53  1  1  0  0  0
 12 34  1  0  0  0  0
 22 23  1  0  0  0  0
  6 35  1  0  0  0  0
 20 21  1  0  0  0  0
 26 14  1  0  0  0  0
  8  9  1  0  0  0  0
 27 59  1  6  0  0  0
  9 11  2  0  0  0  0
  2  3  1  0  0  0  0
  9 10  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  1  0  0  0
 14 52  1  1  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
  7 46  1  1  0  0  0
  6 45  1  6  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 37 75  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 30 63  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
 24 58  1  0  0  0  0
 19 55  1  0  0  0  0
 18 54  1  0  0  0  0
 23 57  1  0  0  0  0
 21 56  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
M  END

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
   -0.2361   -1.8932   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -0.6778    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    0.3667   -0.1679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5754   -0.1700   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -0.0528   -2.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    1.2509   -2.9576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3542    1.3270   -2.2750 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4627    2.3769   -2.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    2.1073   -4.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    3.3204   -4.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    1.0359   -4.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    1.6655   -0.8151 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4320    2.2837   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464    2.3006    1.4939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8944    2.8765    1.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    2.0829    2.9830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8949    1.9912    2.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    0.7879    3.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675    0.7189    3.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889    1.8567    2.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0510    1.7890    2.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405    3.0599    2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8124    4.1462    2.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531    3.1377    2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640    0.7942    2.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680    0.9481    2.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7101   -0.2881    1.2785 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0864   -1.4089    2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -0.7076    3.5539 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6393   -0.9706    4.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    0.8070    3.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0436    1.1198    2.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    1.6805    4.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    2.7333   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    2.5414   -2.4605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9425    2.5760   -2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    3.6308   -3.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -2.2326   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -2.6070   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    0.6442    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -1.2000   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    0.4017   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -0.1537   -2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -0.8973   -2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    1.2670   -4.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035    0.3845   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    3.5814   -3.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    3.1063   -5.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668    4.1521   -4.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    3.3260   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    1.7972   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    2.9844    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    2.5710    3.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -0.1130    3.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831   -0.2146    3.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3310    2.6961    2.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    4.9082    2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    4.0751    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -0.0892    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376   -2.0701    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921   -2.0209    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -1.1116    3.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216   -0.6157    4.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329    0.9710    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    2.1585    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.4763    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    1.4921    5.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    2.7456    4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    1.4895    5.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    2.5983   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162    3.7524   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    3.5582   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475    2.4239   -3.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446    1.8278   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080    4.4559   -2.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  6
 34 35  1  0
 29 31  1  0
 35 37  1  6
 14 13  1  0
  2  1  2  3
 12 13  1  1
 29 30  1  0
  3 12  1  0
 31 33  1  0
 31 26  1  0
 26 25  1  1
 14 15  1  0
 35 36  1  0
  3 40  1  1
 26 27  1  0
  7  8  1  0
 27 28  1  0
 27  2  1  0
 24 22  1  0
  3  4  1  0
 22 20  2  0
 12  7  1  0
 20 19  1  0
  7  6  1  0
 19 18  2  0
  6  5  1  0
 18 17  1  0
 17 24  2  0
  5  4  1  0
 17 16  1  0
 25 16  1  0
 15 16  1  0
 28 29  1  0
 16 53  1  1
 12 34  1  0
 22 23  1  0
  6 35  1  0
 20 21  1  0
 26 14  1  0
  8  9  1  0
 27 59  1  6
  9 11  2  0
  2  3  1  0
  9 10  1  0
 36 72  1  0
 36 73  1  0
 36 74  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  1
 14 52  1  1
 13 50  1  0
 13 51  1  0
  7 46  1  1
  6 45  1  6
  5 43  1  0
  5 44  1  0
  4 41  1  0
  4 42  1  0
 34 70  1  0
 34 71  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
 37 75  1  0
  1 38  1  0
  1 39  1  0
 30 63  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 24 58  1  0
 19 55  1  0
 18 54  1  0
 23 57  1  0
 21 56  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
M  END


  Mrv1652306212101573D          

 75 80  0  0  0  0            999 V2000
   -0.2361   -1.8932   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -0.6778    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    0.3667   -0.1679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5754   -0.1700   -0.9946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4115   -0.0528   -2.5126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7332    1.2509   -2.9576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3542    1.3270   -2.2750 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4627    2.3769   -2.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    2.1073   -4.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    3.3204   -4.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    1.0359   -4.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    1.6655   -0.8151 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4320    2.2837   -0.0359 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3464    2.3006    1.4939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8944    2.8765    1.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    2.0829    2.9830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8949    1.9912    2.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    0.7879    3.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675    0.7189    3.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889    1.8567    2.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0510    1.7890    2.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405    3.0599    2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8124    4.1462    2.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531    3.1377    2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640    0.7942    2.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680    0.9481    2.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7101   -0.2881    1.2785 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0864   -1.4089    2.2770 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5779   -0.7076    3.5539 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6393   -0.9706    4.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    0.8070    3.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0436    1.1198    2.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    1.6805    4.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    2.7333   -1.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4217    2.5414   -2.4605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9425    2.5760   -2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    3.6308   -3.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -2.2326   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -2.6070   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    0.6442    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -1.2000   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    0.4017   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -0.1537   -2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -0.8973   -2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    1.2670   -4.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035    0.3845   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    3.5814   -3.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    3.1063   -5.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668    4.1521   -4.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    3.3260   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    1.7972   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    2.9844    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    2.5710    3.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -0.1130    3.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831   -0.2146    3.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3310    2.6961    2.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    4.9082    2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    4.0751    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -0.0892    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376   -2.0701    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921   -2.0209    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -1.1116    3.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216   -0.6157    4.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329    0.9710    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    2.1585    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.4763    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    1.4921    5.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    2.7456    4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    1.4895    5.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    2.5983   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162    3.7524   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    3.5582   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475    2.4239   -3.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446    1.8278   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080    4.4559   -2.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  6  0  0  0
 34 35  1  0  0  0  0
 29 31  1  0  0  0  0
 35 37  1  6  0  0  0
 14 13  1  0  0  0  0
  2  1  2  3  0  0  0
 12 13  1  1  0  0  0
 29 30  1  0  0  0  0
  3 12  1  0  0  0  0
 31 33  1  0  0  0  0
 31 26  1  0  0  0  0
 26 25  1  1  0  0  0
 14 15  1  0  0  0  0
 35 36  1  0  0  0  0
  3 40  1  1  0  0  0
 26 27  1  0  0  0  0
  7  8  1  0  0  0  0
 27 28  1  0  0  0  0
 27  2  1  0  0  0  0
 24 22  1  0  0  0  0
  3  4  1  0  0  0  0
 22 20  2  0  0  0  0
 12  7  1  0  0  0  0
 20 19  1  0  0  0  0
  7  6  1  0  0  0  0
 19 18  2  0  0  0  0
  6  5  1  0  0  0  0
 18 17  1  0  0  0  0
 17 24  2  0  0  0  0
  5  4  1  0  0  0  0
 17 16  1  0  0  0  0
 25 16  1  0  0  0  0
 15 16  1  0  0  0  0
 28 29  1  0  0  0  0
 16 53  1  1  0  0  0
 12 34  1  0  0  0  0
 22 23  1  0  0  0  0
  6 35  1  0  0  0  0
 20 21  1  0  0  0  0
 26 14  1  0  0  0  0
  8  9  1  0  0  0  0
 27 59  1  6  0  0  0
  9 11  2  0  0  0  0
  2  3  1  0  0  0  0
  9 10  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  1  0  0  0
 14 52  1  1  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
  7 46  1  1  0  0  0
  6 45  1  6  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 37 75  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 30 63  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
 24 58  1  0  0  0  0
 19 55  1  0  0  0  0
 18 54  1  0  0  0  0
 23 57  1  0  0  0  0
 21 56  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042257

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])[C@]1([H])O[C@]2([H])C([H])([H])[C@]34C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3([H])C(=C([H])[H])[C@]3([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]23O1)[C@@]4([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O8/c1-14-17-7-8-18-24(35-15(2)30)28(17,13-27(18,5)34)12-23-29(19(14)11-22(33)26(29,3)4)37-25(36-23)16-6-9-20(31)21(32)10-16/h6,9-10,17-19,22-25,31-34H,1,7-8,11-13H2,2-5H3/t17-,18+,19-,22-,23+,24+,25+,27+,28-,29-/m0/s1

> <INCHI_KEY>
CNUFBMNSOMUHCS-GRSMLQHESA-N

> <FORMULA>
C29H38O8

> <MOLECULAR_WEIGHT>
514.615

> <EXACT_MASS>
514.256668184

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.99435697804123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5R,7R,9S,11S,13S,16R,17R,19R)-5-(3,4-dihydroxyphenyl)-9,17-dihydroxy-8,8,17-trimethyl-12-methylidene-4,6-dioxapentacyclo[14.2.1.0^{1,13}.0^{3,7}.0^{7,11}]nonadecan-19-yl acetate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.710661886333333

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.590995444244744

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.140292763862938

> <JCHEM_PKA_STRONGEST_BASIC>
-2.937494290331607

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
133.14370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,5R,7R,9S,11S,13S,16R,17R,19R)-5-(3,4-dihydroxyphenyl)-9,17-dihydroxy-8,8,17-trimethyl-12-methylidene-4,6-dioxapentacyclo[14.2.1.0^{1,13}.0^{3,7}.0^{7,11}]nonadecan-19-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
   -0.2361   -1.8932   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -0.6778    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    0.3667   -0.1679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5754   -0.1700   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -0.0528   -2.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    1.2509   -2.9576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3542    1.3270   -2.2750 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4627    2.3769   -2.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    2.1073   -4.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    3.3204   -4.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    1.0359   -4.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    1.6655   -0.8151 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4320    2.2837   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464    2.3006    1.4939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8944    2.8765    1.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    2.0829    2.9830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8949    1.9912    2.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    0.7879    3.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675    0.7189    3.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889    1.8567    2.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0510    1.7890    2.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405    3.0599    2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8124    4.1462    2.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531    3.1377    2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640    0.7942    2.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680    0.9481    2.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7101   -0.2881    1.2785 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0864   -1.4089    2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -0.7076    3.5539 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6393   -0.9706    4.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    0.8070    3.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0436    1.1198    2.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    1.6805    4.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    2.7333   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    2.5414   -2.4605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9425    2.5760   -2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    3.6308   -3.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -2.2326   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -2.6070   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    0.6442    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -1.2000   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    0.4017   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -0.1537   -2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -0.8973   -2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    1.2670   -4.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035    0.3845   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    3.5814   -3.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    3.1063   -5.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668    4.1521   -4.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    3.3260   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    1.7972   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    2.9844    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    2.5710    3.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -0.1130    3.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831   -0.2146    3.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3310    2.6961    2.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    4.9082    2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    4.0751    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -0.0892    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376   -2.0701    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921   -2.0209    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -1.1116    3.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216   -0.6157    4.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329    0.9710    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    2.1585    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.4763    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    1.4921    5.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    2.7456    4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    1.4895    5.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    2.5983   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162    3.7524   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    3.5582   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475    2.4239   -3.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446    1.8278   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080    4.4559   -2.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  6
 34 35  1  0
 29 31  1  0
 35 37  1  6
 14 13  1  0
  2  1  2  3
 12 13  1  1
 29 30  1  0
  3 12  1  0
 31 33  1  0
 31 26  1  0
 26 25  1  1
 14 15  1  0
 35 36  1  0
  3 40  1  1
 26 27  1  0
  7  8  1  0
 27 28  1  0
 27  2  1  0
 24 22  1  0
  3  4  1  0
 22 20  2  0
 12  7  1  0
 20 19  1  0
  7  6  1  0
 19 18  2  0
  6  5  1  0
 18 17  1  0
 17 24  2  0
  5  4  1  0
 17 16  1  0
 25 16  1  0
 15 16  1  0
 28 29  1  0
 16 53  1  1
 12 34  1  0
 22 23  1  0
  6 35  1  0
 20 21  1  0
 26 14  1  0
  8  9  1  0
 27 59  1  6
  9 11  2  0
  2  3  1  0
  9 10  1  0
 36 72  1  0
 36 73  1  0
 36 74  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  1
 14 52  1  1
 13 50  1  0
 13 51  1  0
  7 46  1  1
  6 45  1  6
  5 43  1  0
  5 44  1  0
  4 41  1  0
  4 42  1  0
 34 70  1  0
 34 71  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
 37 75  1  0
  1 38  1  0
  1 39  1  0
 30 63  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 24 58  1  0
 19 55  1  0
 18 54  1  0
 23 57  1  0
 21 56  1  0
 10 47  1  0
 10 48  1  0
 10 49  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      -0.236  -1.893  -0.363  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.319  -0.678   0.214  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.373   0.367  -0.168  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.575  -0.170  -0.995  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.412  -0.053  -2.513  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.733   1.251  -2.958  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.354   1.327  -2.275  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.463   2.377  -2.820  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.045   2.107  -4.019  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.768   3.320  -4.517  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.005   1.036  -4.607  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.763   1.666  -0.815  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.432   2.284  -0.036  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.346   2.301   1.494  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.894   2.877   1.904  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.383   2.083   2.983  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.895   1.991   2.917  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.573   0.788   3.192  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.968   0.719   3.134  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.689   1.857   2.812  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.051   1.789   2.752  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.040   3.060   2.553  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.812   4.146   2.246  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.653   3.138   2.609  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.764   0.794   2.935  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.468   0.948   2.199  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.710  -0.288   1.278  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.086  -1.409   2.277  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.578  -0.708   3.554  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.639  -0.971   4.596  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.656   0.807   3.221  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.044   1.120   2.608  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.515   1.681   4.482  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.899   2.733  -1.020  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.422   2.541  -2.461  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.942   2.576  -2.580  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.943   3.631  -3.268  0.00  0.00           O+0
HETATM   38  H   UNK     0      -0.913  -2.233  -1.138  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.537  -2.607  -0.092  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.846   0.644   0.773  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.833  -1.200  -0.722  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.462   0.402  -0.697  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.392  -0.154  -2.993  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.813  -0.897  -2.876  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.637   1.267  -4.049  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.204   0.385  -2.328  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.573   3.581  -3.825  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.203   3.106  -5.497  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.067   4.152  -4.623  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.551   3.326  -0.363  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.369   1.797  -0.335  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.124   2.984   1.849  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.112   2.571   3.926  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.017  -0.113   3.444  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.483  -0.215   3.338  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.331   2.696   2.518  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.222   4.908   2.115  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.143   4.075   2.405  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.616  -0.089   0.690  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.238  -2.070   2.488  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.892  -2.021   1.854  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.541  -1.112   3.883  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.222  -0.616   4.295  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.833   0.971   3.355  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.114   2.159   2.271  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.300   0.476   1.762  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.588   1.492   5.031  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.538   2.746   4.228  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.338   1.490   5.180  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.693   2.598  -0.279  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.516   3.752  -0.889  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.330   3.558  -2.284  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.247   2.424  -3.622  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.445   1.828  -1.964  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.308   4.456  -2.906  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    1   27    3                                                  
CONECT    3   12   40    4    2                                             
CONECT    4    3    5   41   42                                             
CONECT    5    6    4   43   44                                             
CONECT    6    7    5   35   45                                             
CONECT    7    8   12    6   46                                             
CONECT    8    7    9                                                       
CONECT    9    8   11   10                                                  
CONECT   10    9   47   48   49                                             
CONECT   11    9                                                            
CONECT   12   13    3    7   34                                             
CONECT   13   14   12   50   51                                             
CONECT   14   13   15   26   52                                             
CONECT   15   14   16                                                       
CONECT   16   17   25   15   53                                             
CONECT   17   18   24   16                                                  
CONECT   18   19   17   54                                                  
CONECT   19   20   18   55                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20   56                                                       
CONECT   22   24   20   23                                                  
CONECT   23   22   57                                                       
CONECT   24   22   17   58                                                  
CONECT   25   26   16                                                       
CONECT   26   31   25   27   14                                             
CONECT   27   26   28    2   59                                             
CONECT   28   27   29   60   61                                             
CONECT   29   31   30   28   62                                             
CONECT   30   29   63                                                       
CONECT   31   32   29   33   26                                             
CONECT   32   31   64   65   66                                             
CONECT   33   31   67   68   69                                             
CONECT   34   35   12   70   71                                             
CONECT   35   34   37   36    6                                             
CONECT   36   35   72   73   74                                             
CONECT   37   35   75                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   21                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   32                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   36                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  160    0
END

RDKit          3D

75 80  0  0  0  0  0  0  0  0999 V2000
   -0.2361   -1.8932   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -0.6778    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    0.3667   -0.1679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5754   -0.1700   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -0.0528   -2.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    1.2509   -2.9576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3542    1.3270   -2.2750 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4627    2.3769   -2.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    2.1073   -4.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    3.3204   -4.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    1.0359   -4.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    1.6655   -0.8151 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4320    2.2837   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464    2.3006    1.4939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8944    2.8765    1.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    2.0829    2.9830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8949    1.9912    2.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    0.7879    3.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675    0.7189    3.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889    1.8567    2.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0510    1.7890    2.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405    3.0599    2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8124    4.1462    2.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531    3.1377    2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640    0.7942    2.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680    0.9481    2.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7101   -0.2881    1.2785 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0864   -1.4089    2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -0.7076    3.5539 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6393   -0.9706    4.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    0.8070    3.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0436    1.1198    2.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    1.6805    4.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    2.7333   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    2.5414   -2.4605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9425    2.5760   -2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    3.6308   -3.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -2.2326   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -2.6070   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    0.6442    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -1.2000   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    0.4017   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -0.1537   -2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -0.8973   -2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    1.2670   -4.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035    0.3845   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    3.5814   -3.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    3.1063   -5.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668    4.1521   -4.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    3.3260   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    1.7972   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    2.9844    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    2.5710    3.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -0.1130    3.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831   -0.2146    3.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3310    2.6961    2.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    4.9082    2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    4.0751    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -0.0892    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376   -2.0701    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921   -2.0209    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -1.1116    3.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216   -0.6157    4.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329    0.9710    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    2.1585    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.4763    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    1.4921    5.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    2.7456    4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    1.4895    5.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    2.5983   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162    3.7524   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    3.5582   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475    2.4239   -3.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446    1.8278   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080    4.4559   -2.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  6
 34 35  1  0
 29 31  1  0
 35 37  1  6
 14 13  1  0
  2  1  2  3
 12 13  1  1
 29 30  1  0
  3 12  1  0
 31 33  1  0
 31 26  1  0
 26 25  1  1
 14 15  1  0
 35 36  1  0
  3 40  1  1
 26 27  1  0
  7  8  1  0
 27 28  1  0
 27  2  1  0
 24 22  1  0
  3  4  1  0
 22 20  2  0
 12  7  1  0
 20 19  1  0
  7  6  1  0
 19 18  2  0
  6  5  1  0
 18 17  1  0
 17 24  2  0
  5  4  1  0
 17 16  1  0
 25 16  1  0
 15 16  1  0
 28 29  1  0
 16 53  1  1
 12 34  1  0
 22 23  1  0
  6 35  1  0
 20 21  1  0
 26 14  1  0
  8  9  1  0
 27 59  1  6
  9 11  2  0
  2  3  1  0
  9 10  1  0
 36 72  1  0
 36 73  1  0
 36 74  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  1
 14 52  1  1
 13 50  1  0
 13 51  1  0
  7 46  1  1
  6 45  1  6
  5 43  1  0
  5 44  1  0
  4 41  1  0
  4 42  1  0
 34 70  1  0
 34 71  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
 37 75  1  0
  1 38  1  0
  1 39  1  0
 30 63  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 24 58  1  0
 19 55  1  0
 18 54  1  0
 23 57  1  0
 21 56  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,3R,5R,7R,9S,11S,13S,16R,17R,19R)-5-(3,4-Dihydroxyphenyl)-9,17-dihydroxy-8,8,17-trimethyl-12-methylidene-4,6-dioxapentacyclo[14.2.1.0,.0,.0,]nonadecan-19-yl acetic acid	Generator

Chemical Formula

C₂₉H₃₈O₈

Average Mass

514.6150 Da

Monoisotopic Mass

514.25667 Da

IUPAC Name

(1S,3R,5R,7R,9S,11S,13S,16R,17R,19R)-5-(3,4-dihydroxyphenyl)-9,17-dihydroxy-8,8,17-trimethyl-12-methylidene-4,6-dioxapentacyclo[14.2.1.0^{1,13}.0^{3,7}.0^{7,11}]nonadecan-19-yl acetate

Traditional Name

(1S,3R,5R,7R,9S,11S,13S,16R,17R,19R)-5-(3,4-dihydroxyphenyl)-9,17-dihydroxy-8,8,17-trimethyl-12-methylidene-4,6-dioxapentacyclo[14.2.1.0^{1,13}.0^{3,7}.0^{7,11}]nonadecan-19-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])[C@]1([H])O[C@]2([H])C([H])([H])[C@]34C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3([H])C(=C([H])[H])[C@]3([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]23O1)[C@@]4([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C29H38O8/c1-14-17-7-8-18-24(35-15(2)30)28(17,13-27(18,5)34)12-23-29(19(14)11-22(33)26(29,3)4)37-25(36-23)16-6-9-20(31)21(32)10-16/h6,9-10,17-19,22-25,31-34H,1,7-8,11-13H2,2-5H3/t17-,18+,19-,22-,23+,24+,25+,27+,28-,29-/m0/s1

InChI Key

CNUFBMNSOMUHCS-GRSMLQHESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Rhododendron micranthum	JEOL database	Zhang, M., et al, Org. Lett. 15, 3094 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Meta-dioxolane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen 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	2.89	ALOGPS
logP	2.71	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.14	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	133.14 m³·mol⁻¹	ChemAxon
Polarizability	53.99 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71725361

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, M., et al. (2013). Zhang, M., et al, Org. Lett. 15, 3094 (2013). Org. Lett..

Showing NP-Card for rhodomicranol A (NP0042257)

MOL for NP0042257 (rhodomicranol A)

3D MOL for NP0042257 (rhodomicranol A)

3D SDF for NP0042257 (rhodomicranol A)

3D-SDF for NP0042257 (rhodomicranol A)

PDB for NP0042257 (rhodomicranol A)

3D PDB for NP0042257 (rhodomicranol A)

SMILES for NP0042257 (rhodomicranol A)

INCHI for NP0042257 (rhodomicranol A)

Structure for NP0042257 (rhodomicranol A)

3D Structure for NP0042257 (rhodomicranol A)