NP-MRD: Showing NP-Card for kadcoccilactone O (NP0037751)

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Record Information

Version

2.0

Created at

2021-06-20 20:36:12 UTC

Updated at

2021-06-30 00:10:08 UTC

NP-MRD ID

NP0037751

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kadcoccilactone O

Provided By

JEOL Database JEOL Logo

Description

(1R,2R,9S,10R,11S,13S,15S,16S,19R,27S)-2,27-dihydroxy-6,10,15,20,20-pentamethyl-8,12,21-trioxaheptacyclo[13.13.0.0²,¹¹.0⁴,⁹.0¹¹,¹³.0¹⁶,²⁷.0¹⁹,²⁵]Octacosa-3,5,23,25-tetraene-7,22-dione belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. kadcoccilactone O is found in Kadsura coccinea. kadcoccilactone O was first documented in 2008 (Gao, X.-M., et al.). Based on a literature review very few articles have been published on (1R,2R,9S,10R,11S,13S,15S,16S,19R,27S)-2,27-dihydroxy-6,10,15,20,20-pentamethyl-8,12,21-trioxaheptacyclo[13.13.0.0²,¹¹.0⁴,⁹.0¹¹,¹³.0¹⁶,²⁷.0¹⁹,²⁵]Octacosa-3,5,23,25-tetraene-7,22-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122363D          

 73 79  0  0  0  0            999 V2000
   -4.4502    6.1486   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    5.0116   -2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    4.7088   -1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007    3.6054   -2.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    3.3551   -1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    2.1557   -1.8783 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7800    2.6056   -1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    1.0310   -0.8227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8189    1.3182    0.5528 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0295   -0.0566    1.1972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2231   -0.5246    1.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    0.0048    2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -1.0557    2.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -0.8072    3.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -1.6603    4.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526   -3.0990    4.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805   -3.5627    4.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -3.8959    3.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -3.5193    3.8360 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7992   -3.1019    5.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -4.8436    3.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -2.4698    2.7136 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5445   -2.8878    1.3082 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5982   -2.4105    0.1936 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5336   -0.8865   -0.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6370   -0.4252   -1.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6266   -1.3065   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -0.4768   -2.5265 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7158    0.2504   -3.6137 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3724    1.4245   -4.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    1.6254   -3.2902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9735    2.2215   -4.1027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4744    3.3582   -5.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203    2.6912   -3.1725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1654    3.2586   -3.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735    4.2537   -3.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939    4.5457   -4.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    6.8797   -2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540    5.7834   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699    6.6747   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237    5.3059   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    3.9971   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.4936   -2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    0.9820   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    1.8348    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    1.9572    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063   -0.0593    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    1.0016    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994    0.2373    4.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -1.2426    4.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -2.9320    5.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114   -3.8841    5.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.1983    5.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -5.3503    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -4.6819    3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -5.5605    4.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -2.4183    2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -2.5160    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -3.9750    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -2.8188    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -2.8690   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631   -0.5555   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -0.8821   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -2.3169   -1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -1.3993   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -0.0301   -2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -1.5139   -2.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084   -0.3856   -4.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    1.4502   -4.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    2.9834   -5.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    3.8018   -5.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.1538   -4.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597    1.8083   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 10 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  6  1  0  0  0  0
 24 23  1  0  0  0  0
  4 34  1  0  0  0  0
 12 13  2  0  0  0  0
 34 35  1  0  0  0  0
 23 22  1  0  0  0  0
 35 36  1  0  0  0  0
 26 28  1  0  0  0  0
 36  2  1  0  0  0  0
  8  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
 13 22  1  0  0  0  0
 36 37  2  0  0  0  0
  9 10  1  0  0  0  0
  2  1  1  0  0  0  0
 22 19  1  0  0  0  0
 32 33  1  0  0  0  0
 25 26  1  0  0  0  0
 16 17  2  0  0  0  0
 13 14  1  0  0  0  0
 19 20  1  1  0  0  0
 28 29  1  0  0  0  0
 25 62  1  6  0  0  0
 19 18  1  0  0  0  0
 22 57  1  6  0  0  0
 29 31  1  0  0  0  0
 19 21  1  0  0  0  0
 14 15  2  0  0  0  0
 10 11  1  1  0  0  0
 10 25  1  0  0  0  0
 26 27  1  6  0  0  0
 18 16  1  0  0  0  0
 29 30  1  0  0  0  0
 15 16  1  0  0  0  0
  8 44  1  1  0  0  0
 26  8  1  0  0  0  0
 34 73  1  1  0  0  0
 31 30  1  6  0  0  0
 25 24  1  0  0  0  0
  6  7  1  6  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  6  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 12 48  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 32 69  1  6  0  0  0
  5 42  1  0  0  0  0
  3 41  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 11 47  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
  7 43  1  0  0  0  0
M  END

     RDKit          3D

 73 79  0  0  0  0  0  0  0  0999 V2000
   -4.4502    6.1486   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    5.0116   -2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    4.7088   -1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007    3.6054   -2.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    3.3551   -1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    2.1557   -1.8783 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7800    2.6056   -1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    1.0310   -0.8227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8189    1.3182    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295   -0.0566    1.1972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2231   -0.5246    1.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    0.0048    2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -1.0557    2.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -0.8072    3.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -1.6603    4.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526   -3.0990    4.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805   -3.5627    4.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -3.8959    3.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -3.5193    3.8360 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7992   -3.1019    5.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -4.8436    3.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -2.4698    2.7136 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5445   -2.8878    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982   -2.4105    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -0.8865   -0.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6370   -0.4252   -1.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6266   -1.3065   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -0.4768   -2.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    0.2504   -3.6137 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3724    1.4245   -4.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    1.6254   -3.2902 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4744    3.3582   -5.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203    2.6912   -3.1725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1654    3.2586   -3.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735    4.2537   -3.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939    4.5457   -4.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    6.8797   -2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540    5.7834   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699    6.6747   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237    5.3059   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    3.9971   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.4936   -2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    0.9820   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    1.8348    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    1.9572    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063   -0.0593    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    1.0016    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994    0.2373    4.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -1.2426    4.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -2.9320    5.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114   -3.8841    5.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.1983    5.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -5.3503    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -4.6819    3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -5.5605    4.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -2.4183    2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -2.5160    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -3.9750    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -2.8188    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -2.8690   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631   -0.5555   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -0.8821   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -2.3169   -1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -1.3993   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -0.0301   -2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -1.5139   -2.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084   -0.3856   -4.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    1.4502   -4.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    2.9834   -5.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    3.8018   -5.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.1538   -4.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597    1.8083   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 31  1  0
 31 32  1  0
 32 34  1  0
 10 12  1  0
  4  5  2  0
  5  6  1  0
  8  6  1  0
 24 23  1  0
  4 34  1  0
 12 13  2  0
 34 35  1  0
 23 22  1  0
 35 36  1  0
 26 28  1  0
 36  2  1  0
  8  9  1  0
  2  3  2  0
  3  4  1  0
 13 22  1  0
 36 37  2  0
  9 10  1  0
  2  1  1  0
 22 19  1  0
 32 33  1  0
 25 26  1  0
 16 17  2  0
 13 14  1  0
 19 20  1  1
 28 29  1  0
 25 62  1  6
 19 18  1  0
 22 57  1  6
 29 31  1  0
 19 21  1  0
 14 15  2  0
 10 11  1  1
 10 25  1  0
 26 27  1  6
 18 16  1  0
 29 30  1  0
 15 16  1  0
  8 44  1  1
 26  8  1  0
 34 73  1  1
 31 30  1  6
 25 24  1  0
  6  7  1  6
 28 66  1  0
 28 67  1  0
 29 68  1  6
  9 45  1  0
  9 46  1  0
 24 60  1  0
 24 61  1  0
 12 48  1  0
 23 58  1  0
 23 59  1  0
 14 49  1  0
 15 50  1  0
 32 69  1  6
  5 42  1  0
  3 41  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 11 47  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
  7 43  1  0
M  END


  Mrv1652306202122363D          

 73 79  0  0  0  0            999 V2000
   -4.4502    6.1486   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    5.0116   -2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    4.7088   -1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007    3.6054   -2.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    3.3551   -1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    2.1557   -1.8783 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7800    2.6056   -1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    1.0310   -0.8227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8189    1.3182    0.5528 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0295   -0.0566    1.1972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2231   -0.5246    1.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    0.0048    2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -1.0557    2.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -0.8072    3.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -1.6603    4.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526   -3.0990    4.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805   -3.5627    4.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -3.8959    3.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -3.5193    3.8360 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7992   -3.1019    5.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -4.8436    3.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -2.4698    2.7136 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5445   -2.8878    1.3082 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5982   -2.4105    0.1936 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5336   -0.8865   -0.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6370   -0.4252   -1.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6266   -1.3065   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -0.4768   -2.5265 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7158    0.2504   -3.6137 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3724    1.4245   -4.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    1.6254   -3.2902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9735    2.2215   -4.1027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4744    3.3582   -5.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203    2.6912   -3.1725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1654    3.2586   -3.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735    4.2537   -3.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939    4.5457   -4.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    6.8797   -2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540    5.7834   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699    6.6747   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237    5.3059   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    3.9971   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.4936   -2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    0.9820   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    1.8348    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    1.9572    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063   -0.0593    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    1.0016    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994    0.2373    4.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -1.2426    4.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -2.9320    5.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114   -3.8841    5.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.1983    5.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -5.3503    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -4.6819    3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -5.5605    4.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -2.4183    2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -2.5160    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -3.9750    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -2.8188    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -2.8690   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631   -0.5555   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -0.8821   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -2.3169   -1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -1.3993   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -0.0301   -2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -1.5139   -2.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084   -0.3856   -4.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    1.4502   -4.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    2.9834   -5.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    3.8018   -5.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.1538   -4.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597    1.8083   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 10 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  6  1  0  0  0  0
 24 23  1  0  0  0  0
  4 34  1  0  0  0  0
 12 13  2  0  0  0  0
 34 35  1  0  0  0  0
 23 22  1  0  0  0  0
 35 36  1  0  0  0  0
 26 28  1  0  0  0  0
 36  2  1  0  0  0  0
  8  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
 13 22  1  0  0  0  0
 36 37  2  0  0  0  0
  9 10  1  0  0  0  0
  2  1  1  0  0  0  0
 22 19  1  0  0  0  0
 32 33  1  0  0  0  0
 25 26  1  0  0  0  0
 16 17  2  0  0  0  0
 13 14  1  0  0  0  0
 19 20  1  1  0  0  0
 28 29  1  0  0  0  0
 25 62  1  6  0  0  0
 19 18  1  0  0  0  0
 22 57  1  6  0  0  0
 29 31  1  0  0  0  0
 19 21  1  0  0  0  0
 14 15  2  0  0  0  0
 10 11  1  1  0  0  0
 10 25  1  0  0  0  0
 26 27  1  6  0  0  0
 18 16  1  0  0  0  0
 29 30  1  0  0  0  0
 15 16  1  0  0  0  0
  8 44  1  1  0  0  0
 26  8  1  0  0  0  0
 34 73  1  1  0  0  0
 31 30  1  6  0  0  0
 25 24  1  0  0  0  0
  6  7  1  6  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  6  0  0  0
  9 45  1  0  0  0  0
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 24 60  1  0  0  0  0
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 12 48  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 32 69  1  6  0  0  0
  5 42  1  0  0  0  0
  3 41  1  0  0  0  0
  1 38  1  0  0  0  0
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  1 40  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 20 51  1  0  0  0  0
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 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 11 47  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
  7 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C([H])=C3C([H])=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]1([H])[C@]1(C([H])([H])[H])C([H])([H])[C@]3([H])O[C@@]33[C@]([H])(C([H])([H])[H])[C@]4([H])OC(=O)C(=C([H])C4=C([H])[C@@]3(O[H])[C@]1([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O7/c1-15-10-18-12-29(34)21-13-28(33)11-17-6-9-23(31)37-26(3,4)19(17)7-8-20(28)27(21,5)14-22-30(29,36-22)16(2)24(18)35-25(15)32/h6,9-12,16,19-22,24,33-34H,7-8,13-14H2,1-5H3/t16-,19-,20+,21-,22+,24+,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
RPWSLVSSXLPIGH-REMUIGNESA-N

> <FORMULA>
C30H36O7

> <MOLECULAR_WEIGHT>
508.611

> <EXACT_MASS>
508.246103499

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.314872072291976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,9S,10R,11S,13S,15S,16S,19R,27S)-2,27-dihydroxy-6,10,15,20,20-pentamethyl-8,12,21-trioxaheptacyclo[13.13.0.0^{2,11}.0^{4,9}.0^{11,13}.0^{16,27}.0^{19,25}]octacosa-3,5,23,25-tetraene-7,22-dione

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.775164693999998

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.149460367091162

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.931314094757251

> <JCHEM_PKA_STRONGEST_BASIC>
-3.186576271071144

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
137.13670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,9S,10R,11S,13S,15S,16S,19R,27S)-2,27-dihydroxy-6,10,15,20,20-pentamethyl-8,12,21-trioxaheptacyclo[13.13.0.0^{2,11}.0^{4,9}.0^{11,13}.0^{16,27}.0^{19,25}]octacosa-3,5,23,25-tetraene-7,22-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 79  0  0  0  0  0  0  0  0999 V2000
   -4.4502    6.1486   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    5.0116   -2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    4.7088   -1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007    3.6054   -2.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    3.3551   -1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    2.1557   -1.8783 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7800    2.6056   -1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    1.0310   -0.8227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8189    1.3182    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295   -0.0566    1.1972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2231   -0.5246    1.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    0.0048    2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -1.0557    2.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -0.8072    3.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -1.6603    4.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526   -3.0990    4.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805   -3.5627    4.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3188   -3.5193    3.8360 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7992   -3.1019    5.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5445   -2.8878    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982   -2.4105    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -0.8865   -0.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6370   -0.4252   -1.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6266   -1.3065   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -0.4768   -2.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    0.2504   -3.6137 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3724    1.4245   -4.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    1.6254   -3.2902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9735    2.2215   -4.1027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4744    3.3582   -5.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203    2.6912   -3.1725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1654    3.2586   -3.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735    4.2537   -3.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939    4.5457   -4.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    6.8797   -2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540    5.7834   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699    6.6747   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237    5.3059   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    3.9971   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.4936   -2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    0.9820   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    1.8348    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    1.9572    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063   -0.0593    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    1.0016    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994    0.2373    4.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -1.2426    4.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -2.9320    5.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114   -3.8841    5.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.1983    5.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -5.3503    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -4.6819    3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -5.5605    4.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -2.4183    2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -2.5160    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -3.9750    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -2.8188    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -2.8690   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631   -0.5555   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -0.8821   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -2.3169   -1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -1.3993   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -0.0301   -2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -1.5139   -2.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084   -0.3856   -4.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    1.4502   -4.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    2.9834   -5.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    3.8018   -5.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.1538   -4.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597    1.8083   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 31  1  0
 31 32  1  0
 32 34  1  0
 10 12  1  0
  4  5  2  0
  5  6  1  0
  8  6  1  0
 24 23  1  0
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 23 22  1  0
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  2  3  2  0
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  9 10  1  0
  2  1  1  0
 22 19  1  0
 32 33  1  0
 25 26  1  0
 16 17  2  0
 13 14  1  0
 19 20  1  1
 28 29  1  0
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 22 57  1  6
 29 31  1  0
 19 21  1  0
 14 15  2  0
 10 11  1  1
 10 25  1  0
 26 27  1  6
 18 16  1  0
 29 30  1  0
 15 16  1  0
  8 44  1  1
 26  8  1  0
 34 73  1  1
 31 30  1  6
 25 24  1  0
  6  7  1  6
 28 66  1  0
 28 67  1  0
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  9 46  1  0
 24 60  1  0
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 33 70  1  0
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 27 65  1  0
  7 43  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.450   6.149  -1.962  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.561   5.012  -2.361  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.432   4.709  -1.708  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.601   3.605  -2.095  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.417   3.355  -1.508  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.426   2.156  -1.878  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.780   2.606  -1.795  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.175   1.031  -0.823  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.819   1.318   0.553  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.030  -0.057   1.197  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.223  -0.525   1.676  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.009   0.005   2.342  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.546  -1.056   2.984  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.654  -0.807   3.888  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.559  -1.660   4.382  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.753  -3.099   4.176  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.880  -3.563   4.321  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.713  -3.896   3.881  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.319  -3.519   3.836  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.799  -3.102   5.228  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.583  -4.844   3.511  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.049  -2.470   2.714  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.545  -2.888   1.308  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.598  -2.410   0.194  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.534  -0.887  -0.005  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.637  -0.425  -1.209  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.627  -1.307  -1.393  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.442  -0.477  -2.527  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.716   0.250  -3.614  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.372   1.425  -4.073  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.166   1.625  -3.290  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.974   2.221  -4.103  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.474   3.358  -5.014  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.120   2.691  -3.172  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.165   3.259  -3.984  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.974   4.254  -3.562  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.994   4.546  -4.175  0.00  0.00           O+0
HETATM   38  H   UNK     0      -4.529   6.880  -2.773  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.454   5.783  -1.721  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.070   6.675  -1.079  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.124   5.306  -0.853  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.033   3.997  -0.719  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.164   2.494  -2.687  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.912   0.982  -0.654  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.779   1.835   0.442  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.161   1.957   1.153  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.406  -0.059   2.510  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.392   1.002   2.560  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.799   0.237   4.170  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.355  -1.243   4.997  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.717  -2.932   5.209  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.011  -3.884   5.967  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.265  -2.198   5.624  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.001  -5.350   2.636  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.512  -4.682   3.347  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.696  -5.561   4.333  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.952  -2.418   2.680  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.560  -2.516   1.118  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.611  -3.975   1.218  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.601  -2.819   0.396  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.936  -2.869  -0.745  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.563  -0.556  -0.215  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.301  -0.882  -2.146  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.368  -2.317  -1.728  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.203  -1.399  -0.468  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.434  -0.030  -2.385  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.619  -1.514  -2.835  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.208  -0.386  -4.325  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.385   1.450  -4.768  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.257   2.983  -5.739  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.294   3.802  -5.588  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.014   4.154  -4.441  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.560   1.808  -2.688  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2   36    3    1                                                  
CONECT    3    2    4   41                                                  
CONECT    4    5   34    3                                                  
CONECT    5    4    6   42                                                  
CONECT    6   31    5    8    7                                             
CONECT    7    6   43                                                       
CONECT    8    6    9   44   26                                             
CONECT    9    8   10   45   46                                             
CONECT   10   12    9   11   25                                             
CONECT   11   10   47                                                       
CONECT   12   10   13   48                                                  
CONECT   13   12   22   14                                                  
CONECT   14   13   15   49                                                  
CONECT   15   14   16   50                                                  
CONECT   16   17   18   15                                                  
CONECT   17   16                                                            
CONECT   18   19   16                                                       
CONECT   19   22   20   18   21                                             
CONECT   20   19   51   52   53                                             
CONECT   21   19   54   55   56                                             
CONECT   22   23   13   19   57                                             
CONECT   23   24   22   58   59                                             
CONECT   24   23   25   60   61                                             
CONECT   25   26   62   10   24                                             
CONECT   26   28   25   27    8                                             
CONECT   27   26   63   64   65                                             
CONECT   28   26   29   66   67                                             
CONECT   29   28   31   30   68                                             
CONECT   30   29   31                                                       
CONECT   31    6   32   29   30                                             
CONECT   32   31   34   33   69                                             
CONECT   33   32   70   71   72                                             
CONECT   34   32    4   35   73                                             
CONECT   35   34   36                                                       
CONECT   36   35    2   37                                                  
CONECT   37   36                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    5                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  158    0
END

RDKit          3D

73 79  0  0  0  0  0  0  0  0999 V2000
   -4.4502    6.1486   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    5.0116   -2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    4.7088   -1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007    3.6054   -2.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    3.3551   -1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    2.1557   -1.8783 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7800    2.6056   -1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    1.0310   -0.8227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8189    1.3182    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295   -0.0566    1.1972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2231   -0.5246    1.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    0.0048    2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -1.0557    2.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -0.8072    3.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -1.6603    4.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526   -3.0990    4.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805   -3.5627    4.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -3.8959    3.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -3.5193    3.8360 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7992   -3.1019    5.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -4.8436    3.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -2.4698    2.7136 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5445   -2.8878    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982   -2.4105    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -0.8865   -0.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6370   -0.4252   -1.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6266   -1.3065   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -0.4768   -2.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    0.2504   -3.6137 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3724    1.4245   -4.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    1.6254   -3.2902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9735    2.2215   -4.1027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4744    3.3582   -5.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203    2.6912   -3.1725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1654    3.2586   -3.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735    4.2537   -3.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939    4.5457   -4.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    6.8797   -2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540    5.7834   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699    6.6747   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237    5.3059   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    3.9971   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.4936   -2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    0.9820   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    1.8348    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    1.9572    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063   -0.0593    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    1.0016    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994    0.2373    4.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -1.2426    4.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -2.9320    5.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114   -3.8841    5.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.1983    5.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -5.3503    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -4.6819    3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -5.5605    4.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -2.4183    2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -2.5160    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -3.9750    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -2.8188    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -2.8690   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631   -0.5555   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -0.8821   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -2.3169   -1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -1.3993   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -0.0301   -2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -1.5139   -2.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084   -0.3856   -4.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    1.4502   -4.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    2.9834   -5.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    3.8018   -5.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.1538   -4.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597    1.8083   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 31  1  0
 31 32  1  0
 32 34  1  0
 10 12  1  0
  4  5  2  0
  5  6  1  0
  8  6  1  0
 24 23  1  0
  4 34  1  0
 12 13  2  0
 34 35  1  0
 23 22  1  0
 35 36  1  0
 26 28  1  0
 36  2  1  0
  8  9  1  0
  2  3  2  0
  3  4  1  0
 13 22  1  0
 36 37  2  0
  9 10  1  0
  2  1  1  0
 22 19  1  0
 32 33  1  0
 25 26  1  0
 16 17  2  0
 13 14  1  0
 19 20  1  1
 28 29  1  0
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 19 18  1  0
 22 57  1  6
 29 31  1  0
 19 21  1  0
 14 15  2  0
 10 11  1  1
 10 25  1  0
 26 27  1  6
 18 16  1  0
 29 30  1  0
 15 16  1  0
  8 44  1  1
 26  8  1  0
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 31 30  1  6
 25 24  1  0
  6  7  1  6
 28 66  1  0
 28 67  1  0
 29 68  1  6
  9 45  1  0
  9 46  1  0
 24 60  1  0
 24 61  1  0
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 23 59  1  0
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  5 42  1  0
  3 41  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
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 21 55  1  0
 21 56  1  0
 11 47  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
  7 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₇

Average Mass

508.6110 Da

Monoisotopic Mass

508.24610 Da

IUPAC Name

(1R,2R,9S,10R,11S,13S,15S,16S,19R,27S)-2,27-dihydroxy-6,10,15,20,20-pentamethyl-8,12,21-trioxaheptacyclo[13.13.0.0^{2,11}.0^{4,9}.0^{11,13}.0^{16,27}.0^{19,25}]octacosa-3,5,23,25-tetraene-7,22-dione

Traditional Name

(1R,2R,9S,10R,11S,13S,15S,16S,19R,27S)-2,27-dihydroxy-6,10,15,20,20-pentamethyl-8,12,21-trioxaheptacyclo[13.13.0.0^{2,11}.0^{4,9}.0^{11,13}.0^{16,27}.0^{19,25}]octacosa-3,5,23,25-tetraene-7,22-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C([H])=C3C([H])=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]1([H])[C@]1(C([H])([H])[H])C([H])([H])[C@]3([H])O[C@@]33[C@]([H])(C([H])([H])[H])[C@]4([H])OC(=O)C(=C([H])C4=C([H])[C@@]3(O[H])[C@]1([H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H36O7/c1-15-10-18-12-29(34)21-13-28(33)11-17-6-9-23(31)37-26(3,4)19(17)7-8-20(28)27(21,5)14-22-30(29,36-22)16(2)24(18)35-25(15)32/h6,9-12,16,19-22,24,33-34H,7-8,13-14H2,1-5H3/t16-,19-,20+,21-,22+,24+,27+,28-,29-,30+/m1/s1

InChI Key

RPWSLVSSXLPIGH-REMUIGNESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Kadsura coccinea	JEOL database	Gao, X.-M., et al, Tetrahedron 64, 11673 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Dihydropyranone
Oxepane
Dicarboxylic acid or derivatives
Pyran
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.95	ALOGPS
logP	2.78	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.93	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.59 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	137.14 m³·mol⁻¹	ChemAxon
Polarizability	55.31 Å³	ChemAxon
Number of Rings	7	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

32742409

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25180772

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gao, X.-M., et al. (2008). Gao, X.-M., et al, Tetrahedron 64, 11673 (2008). Tetrahedron.

Showing NP-Card for kadcoccilactone O (NP0037751)

MOL for NP0037751 (kadcoccilactone O)

3D MOL for NP0037751 (kadcoccilactone O)

3D SDF for NP0037751 (kadcoccilactone O)

3D-SDF for NP0037751 (kadcoccilactone O)

PDB for NP0037751 (kadcoccilactone O)

3D PDB for NP0037751 (kadcoccilactone O)

SMILES for NP0037751 (kadcoccilactone O)

INCHI for NP0037751 (kadcoccilactone O)

Structure for NP0037751 (kadcoccilactone O)

3D Structure for NP0037751 (kadcoccilactone O)