NP-MRD: Showing NP-Card for cowagarcinone E (NP0031247)

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Record Information

Version

2.0

Created at

2021-06-19 22:23:08 UTC

Updated at

2021-06-29 23:59:42 UTC

NP-MRD ID

NP0031247

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cowagarcinone E

Provided By

JEOL Database JEOL Logo

Description

(2Z)-4-{8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,6-trihydroxy-7-methoxy-9-oxo-9H-xanthen-2-yl}-2-methylbut-2-en-1-yl acetate belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. cowagarcinone E is found in Garcinia cowa Roxb. cowagarcinone E was first documented in 2005 (Mahabusarakam, W., et al.). Based on a literature review very few articles have been published on (2Z)-4-{8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,6-trihydroxy-7-methoxy-9-oxo-9H-xanthen-2-yl}-2-methylbut-2-en-1-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100233D          

 75 77  0  0  0  0            999 V2000
   -5.4258   -2.6485   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -2.1860   -1.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947   -1.2718   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    0.0802   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    0.4635   -1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    1.0647   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836    0.6944    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724    1.7368    1.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    1.4617    1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    2.5445    1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    2.3280    2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    3.4451    2.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    1.0427    2.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574    0.8023    3.1224 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7620    0.1143    2.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.5022    1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934   -0.3809    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821    1.7737    2.0118 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9618    2.5349    0.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673    3.3652    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    4.0601   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8957    3.5295    0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -0.0321    2.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -1.2940    2.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043    0.1781    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -0.9368    1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -2.0323    2.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -0.6595    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -1.6714   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -3.1181   -0.0772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8017   -3.3031   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -3.9698   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -4.7333    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -4.0256   -1.7154 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7869   -3.3834   -1.2672 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6956   -1.8893   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -0.9266   -1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192    0.5270   -1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482   -1.1569   -2.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177   -1.8349   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9817   -3.4139   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0381   -3.1030    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444   -0.3369   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421    2.1111   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    3.5571    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    3.3298    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    0.1692    4.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    1.7390    3.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -0.8445    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686   -1.3242    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8071    0.1256   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883   -0.6285    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6481    1.5177    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609    2.3887    2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718    4.6474   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5246    3.3238   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644    4.7375   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474   -1.9129    2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999   -3.7606   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717   -3.4795    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -2.8204   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162   -4.2035    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -5.7250    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -4.8974    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -3.5649   -2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -5.0816   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -3.6573   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -3.8152   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506   -1.5847   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7176    1.0693   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.9848   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    0.6652   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -0.5993   -3.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555   -0.8082   -2.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242   -2.2038   -3.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
  3  2  1  0  0  0  0
 28 29  1  0  0  0  0
  2  1  1  0  0  0  0
 29  3  2  0  0  0  0
  4  5  1  0  0  0  0
 25  9  2  0  0  0  0
 26 27  2  0  0  0  0
 28  7  2  0  0  0  0
 23 24  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 16 18  1  0  0  0  0
 10 11  2  0  0  0  0
 29 30  1  0  0  0  0
  4  6  2  0  0  0  0
 30 31  1  0  0  0  0
 11 13  1  0  0  0  0
 31 32  2  0  0  0  0
  6  7  1  0  0  0  0
 13 23  2  0  0  0  0
 34 35  1  0  0  0  0
 23 25  1  0  0  0  0
 35 36  1  0  0  0  0
  3  4  1  0  0  0  0
 36 37  2  3  0  0  0
 13 14  1  0  0  0  0
 37 38  1  0  0  0  0
 32 34  1  0  0  0  0
 28 26  1  0  0  0  0
 32 33  1  0  0  0  0
 14 15  1  0  0  0  0
 37 39  1  0  0  0  0
  7  8  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  2  0  0  0  0
 19 20  1  0  0  0  0
  8  9  1  0  0  0  0
 20 21  1  0  0  0  0
 16 17  1  0  0  0  0
 20 22  2  0  0  0  0
  6 44  1  0  0  0  0
 10 45  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  5 43  1  0  0  0  0
 24 58  1  0  0  0  0
 12 46  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  END

     RDKit          3D

 75 77  0  0  0  0  0  0  0  0999 V2000
   -5.4258   -2.6485   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -2.1860   -1.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947   -1.2718   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    0.0802   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    0.4635   -1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    1.0647   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836    0.6944    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724    1.7368    1.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    1.4617    1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    2.5445    1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    2.3280    2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    3.4451    2.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    1.0427    2.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574    0.8023    3.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.1143    2.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.5022    1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934   -0.3809    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821    1.7737    2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618    2.5349    0.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673    3.3652    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    4.0601   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8957    3.5295    0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -0.0321    2.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -1.2940    2.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043    0.1781    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -0.9368    1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -2.0323    2.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -0.6595    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -1.6714   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -3.1181   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -3.3031   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -3.9698   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -4.7333    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -4.0256   -1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869   -3.3834   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956   -1.8893   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -0.9266   -1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192    0.5270   -1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482   -1.1569   -2.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177   -1.8349   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9817   -3.4139   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0381   -3.1030    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444   -0.3369   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421    2.1111   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    3.5571    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    3.3298    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    0.1692    4.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    1.7390    3.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -0.8445    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686   -1.3242    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8071    0.1256   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883   -0.6285    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5644    4.7375   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474   -1.9129    2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999   -3.7606   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717   -3.4795    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -2.8204   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162   -4.2035    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -5.7250    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -4.8974    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -3.5649   -2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -5.0816   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -3.6573   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -3.8152   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506   -1.5847   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7176    1.0693   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.9848   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    0.6652   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -0.5993   -3.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555   -0.8082   -2.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242   -2.2038   -3.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
  3  2  1  0
 28 29  1  0
  2  1  1  0
 29  3  2  0
  4  5  1  0
 25  9  2  0
 26 27  2  0
 28  7  2  0
 23 24  1  0
  9 10  1  0
 11 12  1  0
 16 18  1  0
 10 11  2  0
 29 30  1  0
  4  6  2  0
 30 31  1  0
 11 13  1  0
 31 32  2  0
  6  7  1  0
 13 23  2  0
 34 35  1  0
 23 25  1  0
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  3  4  1  0
 36 37  2  3
 13 14  1  0
 37 38  1  0
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 14 15  1  0
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 18 19  1  0
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 33 64  1  0
 39 73  1  0
 39 74  1  0
 39 75  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
M  END


  Mrv1652306202100233D          

 75 77  0  0  0  0            999 V2000
   -5.4258   -2.6485   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -2.1860   -1.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947   -1.2718   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    0.0802   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    0.4635   -1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    1.0647   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836    0.6944    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724    1.7368    1.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    1.4617    1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    2.5445    1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    2.3280    2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    3.4451    2.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    1.0427    2.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574    0.8023    3.1224 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7620    0.1143    2.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.5022    1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934   -0.3809    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821    1.7737    2.0118 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9618    2.5349    0.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673    3.3652    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    4.0601   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8957    3.5295    0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -0.0321    2.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -1.2940    2.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043    0.1781    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -0.9368    1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -2.0323    2.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -0.6595    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -1.6714   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -3.1181   -0.0772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8017   -3.3031   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -3.9698   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -4.7333    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -4.0256   -1.7154 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7869   -3.3834   -1.2672 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6956   -1.8893   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -0.9266   -1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192    0.5270   -1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482   -1.1569   -2.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177   -1.8349   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9817   -3.4139   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0381   -3.1030    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444   -0.3369   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421    2.1111   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    3.5571    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    3.3298    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    0.1692    4.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    1.7390    3.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -0.8445    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686   -1.3242    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8071    0.1256   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883   -0.6285    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6481    1.5177    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609    2.3887    2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718    4.6474   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5246    3.3238   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644    4.7375   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474   -1.9129    2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999   -3.7606   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717   -3.4795    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -2.8204   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162   -4.2035    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -5.7250    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -4.8974    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -3.5649   -2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -5.0816   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -3.6573   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -3.8152   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506   -1.5847   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7176    1.0693   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.9848   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    0.6652   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -0.5993   -3.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555   -0.8082   -2.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242   -2.2038   -3.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
  3  2  1  0  0  0  0
 28 29  1  0  0  0  0
  2  1  1  0  0  0  0
 29  3  2  0  0  0  0
  4  5  1  0  0  0  0
 25  9  2  0  0  0  0
 26 27  2  0  0  0  0
 28  7  2  0  0  0  0
 23 24  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 16 18  1  0  0  0  0
 10 11  2  0  0  0  0
 29 30  1  0  0  0  0
  4  6  2  0  0  0  0
 30 31  1  0  0  0  0
 11 13  1  0  0  0  0
 31 32  2  0  0  0  0
  6  7  1  0  0  0  0
 13 23  2  0  0  0  0
 34 35  1  0  0  0  0
 23 25  1  0  0  0  0
 35 36  1  0  0  0  0
  3  4  1  0  0  0  0
 36 37  2  3  0  0  0
 13 14  1  0  0  0  0
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 32 34  1  0  0  0  0
 28 26  1  0  0  0  0
 32 33  1  0  0  0  0
 14 15  1  0  0  0  0
 37 39  1  0  0  0  0
  7  8  1  0  0  0  0
 18 19  1  0  0  0  0
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 39 73  1  0  0  0  0
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 39 75  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031247

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(=O)C3=C(O2)C([H])=C(O[H])C(=C3O[H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H])C(=C1OC([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H36O8/c1-17(2)8-7-9-18(3)10-13-22-27-25(15-24(34)31(22)37-6)39-26-14-23(33)21(29(35)28(26)30(27)36)12-11-19(4)16-38-20(5)32/h8,10-11,14-15,33-35H,7,9,12-13,16H2,1-6H3/b18-10+,19-11-

> <INCHI_KEY>
UOQPQEKMOLGUPY-PAUOAVIZSA-N

> <FORMULA>
C31H36O8

> <MOLECULAR_WEIGHT>
536.621

> <EXACT_MASS>
536.241018119

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.813692769380424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-4-{8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,6-trihydroxy-7-methoxy-9-oxo-9H-xanthen-2-yl}-2-methylbut-2-en-1-yl acetate

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
6.818475516999998

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.94339799530397

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.236230256104509

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7378825621153218

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
152.4366

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-{8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,6-trihydroxy-7-methoxy-9-oxoxanthen-2-yl}-2-methylbut-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 77  0  0  0  0  0  0  0  0999 V2000
   -5.4258   -2.6485   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -2.1860   -1.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947   -1.2718   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    0.0802   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    0.4635   -1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    1.0647   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836    0.6944    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724    1.7368    1.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    1.4617    1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    2.5445    1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    2.3280    2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    3.4451    2.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    1.0427    2.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574    0.8023    3.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.1143    2.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.5022    1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934   -0.3809    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821    1.7737    2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8957    3.5295    0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -0.0321    2.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3043    0.1781    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -0.9368    1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -2.0323    2.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0107   -3.1181   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -3.3031   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7869   -3.3834   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956   -1.8893   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2482   -1.1569   -2.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177   -1.8349   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2444   -0.3369   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5872    3.3298    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    0.1692    4.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    1.7390    3.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -0.8445    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686   -1.3242    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8071    0.1256   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883   -0.6285    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6481    1.5177    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609    2.3887    2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718    4.6474   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5644    4.7375   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474   -1.9129    2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999   -3.7606   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717   -3.4795    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -2.8204   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162   -4.2035    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -5.7250    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -4.8974    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -3.5649   -2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -5.0816   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -3.6573   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -3.8152   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506   -1.5847   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7176    1.0693   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.9848   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    0.6652   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -0.5993   -3.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555   -0.8082   -2.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242   -2.2038   -3.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
  3  2  1  0
 28 29  1  0
  2  1  1  0
 29  3  2  0
  4  5  1  0
 25  9  2  0
 26 27  2  0
 28  7  2  0
 23 24  1  0
  9 10  1  0
 11 12  1  0
 16 18  1  0
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  6  7  1  0
 13 23  2  0
 34 35  1  0
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 14 15  1  0
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  7  8  1  0
 18 19  1  0
 15 16  2  0
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 21 55  1  0
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 21 57  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      -5.426  -2.648  -0.617  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.368  -2.186  -1.465  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.595  -1.272  -0.789  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.925   0.080  -0.931  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.970   0.464  -1.722  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.182   1.065  -0.303  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.084   0.694   0.470  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.372   1.737   1.020  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.133   1.462   1.537  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.703   2.545   1.786  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.991   2.328   2.279  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.752   3.445   2.468  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.462   1.043   2.583  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.857   0.802   3.122  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.762   0.114   2.127  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.960   0.502   1.643  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.693  -0.381   0.664  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.682   1.774   2.012  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.962   2.535   0.828  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.967   3.365   0.421  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.366   4.060  -0.845  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.896   3.530   0.990  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.579  -0.032   2.379  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.003  -1.294   2.721  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.304   0.178   1.830  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.598  -0.937   1.522  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.375  -2.032   2.024  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.744  -0.660   0.629  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.469  -1.671  -0.044  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.011  -3.118  -0.077  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.802  -3.303  -0.964  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.339  -3.970  -0.691  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.593  -4.733   0.582  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.463  -4.026  -1.715  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.787  -3.383  -1.267  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.696  -1.889  -1.100  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.321  -0.927  -1.807  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.119   0.527  -1.462  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.248  -1.157  -2.966  0.00  0.00           C+0
HETATM   40  H   UNK     0      -6.118  -1.835  -0.373  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.982  -3.414  -1.166  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.038  -3.103   0.302  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.244  -0.337  -2.209  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.442   2.111  -0.433  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.370   3.557   1.576  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.587   3.330   1.959  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.780   0.169   4.016  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.289   1.739   3.484  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.370  -0.845   1.783  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.169  -1.324   0.478  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.807   0.126  -0.300  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.688  -0.629   1.048  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.648   1.518   2.462  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.161   2.389   2.751  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.272   4.647  -0.676  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.525   3.324  -1.636  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.564   4.737  -1.153  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.247  -1.913   2.595  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.800  -3.761  -0.484  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.872  -3.479   0.944  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.889  -2.820  -1.938  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.316  -4.204   1.210  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.998  -5.725   0.353  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.311  -4.897   1.173  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.148  -3.565  -2.661  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.651  -5.082  -1.950  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.560  -3.657  -1.991  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.116  -3.815  -0.315  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.051  -1.585  -0.277  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.718   1.069  -2.324  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.072   0.985  -1.176  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.419   0.665  -0.633  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.900  -0.599  -3.842  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.255  -0.808  -2.715  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.324  -2.204  -3.266  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1                                                       
CONECT    3    2   29    4                                                  
CONECT    4    5    6    3                                                  
CONECT    5    4   43                                                       
CONECT    6    4    7   44                                                  
CONECT    7   28    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9   25   10    8                                                  
CONECT   10    9   11   45                                                  
CONECT   11   12   10   13                                                  
CONECT   12   11   46                                                       
CONECT   13   11   23   14                                                  
CONECT   14   13   15   47   48                                             
CONECT   15   14   16   49                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16   50   51   52                                             
CONECT   18   16   19   53   54                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   55   56   57                                             
CONECT   22   20                                                            
CONECT   23   24   13   25                                                  
CONECT   24   23   58                                                       
CONECT   25   26    9   23                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   29    7   26                                                  
CONECT   29   28    3   30                                                  
CONECT   30   29   31   59   60                                             
CONECT   31   30   32   61                                                  
CONECT   32   31   34   33                                                  
CONECT   33   32   62   63   64                                             
CONECT   34   35   32   65   66                                             
CONECT   35   34   36   67   68                                             
CONECT   36   35   37   69                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   70   71   72                                             
CONECT   39   37   73   74   75                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45   10                                                            
CONECT   46   12                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   24                                                            
CONECT   59   30                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   33                                                            
CONECT   63   33                                                            
CONECT   64   33                                                            
CONECT   65   34                                                            
CONECT   66   34                                                            
CONECT   67   35                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   38                                                            
CONECT   71   38                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   39                                                            
CONECT   75   39                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  154    0
END

RDKit          3D

75 77  0  0  0  0  0  0  0  0999 V2000
   -5.4258   -2.6485   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -2.1860   -1.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947   -1.2718   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    0.0802   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    0.4635   -1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    1.0647   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836    0.6944    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724    1.7368    1.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    1.4617    1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    2.5445    1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    2.3280    2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    3.4451    2.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    1.0427    2.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574    0.8023    3.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.1143    2.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.5022    1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934   -0.3809    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3657    4.0601   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8957    3.5295    0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3043    0.1781    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -0.9368    1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -2.0323    2.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -0.6595    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -1.6714   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -3.1181   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -3.3031   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -3.9698   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -4.7333    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -4.0256   -1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869   -3.3834   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956   -1.8893   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -0.9266   -1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192    0.5270   -1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482   -1.1569   -2.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177   -1.8349   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9817   -3.4139   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0381   -3.1030    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444   -0.3369   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421    2.1111   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    3.5571    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    3.3298    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    0.1692    4.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    1.7390    3.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -0.8445    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686   -1.3242    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8071    0.1256   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883   -0.6285    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6481    1.5177    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609    2.3887    2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718    4.6474   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5246    3.3238   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644    4.7375   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474   -1.9129    2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999   -3.7606   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717   -3.4795    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -2.8204   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162   -4.2035    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -5.7250    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -4.8974    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -3.5649   -2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -5.0816   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -3.6573   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -3.8152   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506   -1.5847   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7176    1.0693   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.9848   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    0.6652   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -0.5993   -3.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555   -0.8082   -2.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242   -2.2038   -3.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
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  2  1  1  0
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 21 57  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2Z)-4-{8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,6-trihydroxy-7-methoxy-9-oxo-9H-xanthen-2-yl}-2-methylbut-2-en-1-yl acetic acid	Generator

Chemical Formula

C₃₁H₃₆O₈

Average Mass

536.6210 Da

Monoisotopic Mass

536.24102 Da

IUPAC Name

(2Z)-4-{8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,6-trihydroxy-7-methoxy-9-oxo-9H-xanthen-2-yl}-2-methylbut-2-en-1-yl acetate

Traditional Name

(2Z)-4-{8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,6-trihydroxy-7-methoxy-9-oxoxanthen-2-yl}-2-methylbut-2-en-1-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(=O)C3=C(O2)C([H])=C(O[H])C(=C3O[H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H])C(=C1OC([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H36O8/c1-17(2)8-7-9-18(3)10-13-22-27-25(15-24(34)31(22)37-6)39-26-14-23(33)21(29(35)28(26)30(27)36)12-11-19(4)16-38-20(5)32/h8,10-11,14-15,33-35H,7,9,12-13,16H2,1-6H3/b18-10+,19-11-

InChI Key

UOQPQEKMOLGUPY-PAUOAVIZSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Garcinia cowa	KNApSAcK Database	22123792
Garcinia cowa Roxb.	JEOL database	Mahabusarakam, W., et al, Phytochemistry 66, 1148 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

8-prenylated xanthones

Alternative Parents

Substituents

8-prenylated xanthone
2-prenylated xanthone
Chromone
Aromatic monoterpenoid
Monoterpenoid
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Ether
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	5.55	ALOGPS
logP	6.82	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	7.24	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	152.44 m³·mol⁻¹	ChemAxon
Polarizability	57.81 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00035280

Chemspider ID

9596188

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11421303

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mahabusarakam, W., et al. (2005). Mahabusarakam, W., et al, Phytochemistry 66, 1148 (2005) . Phytochem..

Showing NP-Card for cowagarcinone E (NP0031247)

MOL for NP0031247 (cowagarcinone E)

3D MOL for NP0031247 (cowagarcinone E)

3D SDF for NP0031247 (cowagarcinone E)

3D-SDF for NP0031247 (cowagarcinone E)

PDB for NP0031247 (cowagarcinone E)

3D PDB for NP0031247 (cowagarcinone E)

SMILES for NP0031247 (cowagarcinone E)

INCHI for NP0031247 (cowagarcinone E)

Structure for NP0031247 (cowagarcinone E)

3D Structure for NP0031247 (cowagarcinone E)