NP-MRD: Showing NP-Card for formoxanthone B (NP0031986)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 22:54:54 UTC

Updated at

2021-06-30 00:00:55 UTC

NP-MRD ID

NP0031986

Secondary Accession Numbers

None

Natural Product Identification

Common Name

formoxanthone B

Provided By

JEOL Database JEOL Logo

Description

Formoxanthone B belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-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. formoxanthone B is found in Cratoxylum formosum. formoxanthone B was first documented in 2006 (Boonsri S., et al.). Based on a literature review very few articles have been published on Formoxanthone B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100543D          

 63 66  0  0  0  0            999 V2000
    1.6453   -0.6419    1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741   -0.6084   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -1.3055   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    0.0248   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414    0.1697   -1.9703 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2714    1.6236   -2.4649 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8578    2.1719   -2.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.7127   -3.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    3.0001   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    3.6195   -1.4679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7725    2.9724   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948    1.9416   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    1.2937    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    1.6840    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    1.0145    2.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    1.3597    4.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813    0.6547    5.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536   -0.3383    4.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362    0.9403    6.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580    1.9465    6.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309    2.6602    5.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    2.3598    4.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392    3.0910    3.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    3.9876    3.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    2.7104    2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    3.3512    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    4.3606    1.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102    0.2098    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -0.0373   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    0.7428   -2.3347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3637   -0.2337   -3.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    1.6346   -3.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    1.5915   -1.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928   -0.1627    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -1.6771    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -0.1210    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -2.3775   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758   -0.9082   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -1.1900   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    0.5078    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -0.4837   -2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -0.1733   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    1.6876   -3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849    2.2585   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002    2.2002   -3.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    0.6340   -3.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268    1.9291   -4.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.2582   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    3.5985   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    4.6908   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -0.4047    3.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    0.3809    7.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    2.1739    7.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    3.4451    6.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    4.5066    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -0.3665    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728   -0.8226   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322   -0.8981   -3.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    0.3074   -4.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750   -0.8529   -2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323    1.0520   -3.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    2.2075   -3.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884    2.3717   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0  0  0  0
 22 23  1  0  0  0  0
 11 10  1  0  0  0  0
 16 15  1  0  0  0  0
 10  9  1  0  0  0  0
 15 14  1  0  0  0  0
  9  7  2  0  0  0  0
 25 23  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 19 20  2  0  0  0  0
  5  4  1  0  0  0  0
 25 14  1  0  0  0  0
  4  2  2  3  0  0  0
 14 13  2  0  0  0  0
  7  8  1  0  0  0  0
 16 17  2  0  0  0  0
  2  1  1  0  0  0  0
 12 11  2  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
 20 21  1  0  0  0  0
 11 26  1  0  0  0  0
 26 25  2  0  0  0  0
 21 22  2  0  0  0  0
 17 18  1  0  0  0  0
 22 16  1  0  0  0  0
 12 33  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  0  0  0  0
 23 24  2  0  0  0  0
 30 31  1  6  0  0  0
 17 19  1  0  0  0  0
 30 32  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 18 51  1  0  0  0  0
 27 55  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
  9 48  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  4 40  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END

     RDKit          3D

 63 66  0  0  0  0  0  0  0  0999 V2000
    1.6453   -0.6419    1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741   -0.6084   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -1.3055   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    0.0248   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414    0.1697   -1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    1.6236   -2.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578    2.1719   -2.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.7127   -3.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    3.0001   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    3.6195   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725    2.9724   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948    1.9416   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    1.2937    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    1.6840    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    1.0145    2.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    1.3597    4.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813    0.6547    5.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536   -0.3383    4.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362    0.9403    6.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580    1.9465    6.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309    2.6602    5.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    2.3598    4.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392    3.0910    3.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    3.9876    3.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    2.7104    2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    3.3512    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    4.3606    1.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102    0.2098    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -0.0373   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    0.7428   -2.3347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3637   -0.2337   -3.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    1.6346   -3.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    1.5915   -1.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928   -0.1627    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -1.6771    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -0.1210    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -2.3775   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758   -0.9082   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -1.1900   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    0.5078    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -0.4837   -2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -0.1733   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    1.6876   -3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849    2.2585   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002    2.2002   -3.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    0.6340   -3.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268    1.9291   -4.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.2582   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    3.5985   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    4.6908   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -0.4047    3.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    0.3809    7.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    2.1739    7.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    3.4451    6.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    4.5066    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -0.3665    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728   -0.8226   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322   -0.8981   -3.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    0.3074   -4.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750   -0.8529   -2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323    1.0520   -3.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    2.2075   -3.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884    2.3717   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 22 23  1  0
 11 10  1  0
 16 15  1  0
 10  9  1  0
 15 14  1  0
  9  7  2  0
 25 23  1  0
  7  6  1  0
  6  5  1  0
 19 20  2  0
  5  4  1  0
 25 14  1  0
  4  2  2  3
 14 13  2  0
  7  8  1  0
 16 17  2  0
  2  1  1  0
 12 11  2  0
  2  3  1  0
 12 13  1  0
 20 21  1  0
 11 26  1  0
 26 25  2  0
 21 22  2  0
 17 18  1  0
 22 16  1  0
 12 33  1  0
 13 28  1  0
 28 29  2  0
 29 30  1  0
 30 33  1  0
 23 24  2  0
 30 31  1  6
 17 19  1  0
 30 32  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 18 51  1  0
 27 55  1  0
 10 49  1  0
 10 50  1  0
  9 48  1  0
  6 43  1  0
  6 44  1  0
  5 41  1  0
  5 42  1  0
  4 40  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
 28 56  1  0
 29 57  1  0
 31 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
M  END


  Mrv1652306202100543D          

 63 66  0  0  0  0            999 V2000
    1.6453   -0.6419    1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741   -0.6084   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -1.3055   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    0.0248   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414    0.1697   -1.9703 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2714    1.6236   -2.4649 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8578    2.1719   -2.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.7127   -3.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    3.0001   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    3.6195   -1.4679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7725    2.9724   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948    1.9416   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    1.2937    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    1.6840    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    1.0145    2.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    1.3597    4.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813    0.6547    5.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536   -0.3383    4.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362    0.9403    6.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580    1.9465    6.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309    2.6602    5.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    2.3598    4.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392    3.0910    3.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    3.9876    3.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    2.7104    2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    3.3512    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    4.3606    1.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102    0.2098    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -0.0373   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    0.7428   -2.3347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3637   -0.2337   -3.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    1.6346   -3.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    1.5915   -1.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928   -0.1627    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -1.6771    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -0.1210    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -2.3775   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758   -0.9082   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -1.1900   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    0.5078    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -0.4837   -2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -0.1733   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    1.6876   -3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849    2.2585   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002    2.2002   -3.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    0.6340   -3.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268    1.9291   -4.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.2582   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    3.5985   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    4.6908   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -0.4047    3.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    0.3809    7.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    2.1739    7.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    3.4451    6.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    4.5066    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -0.3665    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728   -0.8226   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322   -0.8981   -3.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    0.3074   -4.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750   -0.8529   -2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323    1.0520   -3.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    2.2075   -3.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884    2.3717   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0  0  0  0
 22 23  1  0  0  0  0
 11 10  1  0  0  0  0
 16 15  1  0  0  0  0
 10  9  1  0  0  0  0
 15 14  1  0  0  0  0
  9  7  2  0  0  0  0
 25 23  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 19 20  2  0  0  0  0
  5  4  1  0  0  0  0
 25 14  1  0  0  0  0
  4  2  2  3  0  0  0
 14 13  2  0  0  0  0
  7  8  1  0  0  0  0
 16 17  2  0  0  0  0
  2  1  1  0  0  0  0
 12 11  2  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
 20 21  1  0  0  0  0
 11 26  1  0  0  0  0
 26 25  2  0  0  0  0
 21 22  2  0  0  0  0
 17 18  1  0  0  0  0
 22 16  1  0  0  0  0
 12 33  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  0  0  0  0
 23 24  2  0  0  0  0
 30 31  1  6  0  0  0
 17 19  1  0  0  0  0
 30 32  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 18 51  1  0  0  0  0
 27 55  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
  9 48  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  4 40  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031986

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2OC3=C4C([H])=C([H])C(OC4=C(C(O[H])=C3C(=O)C2=C([H])C([H])=C1[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])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O5/c1-16(2)8-6-9-17(3)12-13-19-24(31)22-23(30)18-10-7-11-21(29)26(18)32-27(22)20-14-15-28(4,5)33-25(19)20/h7-8,10-12,14-15,29,31H,6,9,13H2,1-5H3/b17-12+

> <INCHI_KEY>
GNCKRVVIXVBNGH-SFQUDFHCSA-N

> <FORMULA>
C28H30O5

> <MOLECULAR_WEIGHT>
446.543

> <EXACT_MASS>
446.209324066

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
49.01835314742712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,11-dihydroxy-2,2-dimethyl-2,10-dihydro-1,5-dioxatetraphen-10-one

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
7.291414253333333

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.511084007966707

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.757617078906205

> <JCHEM_PKA_STRONGEST_BASIC>
-3.785891718040705

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
133.21689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,11-dihydroxy-2,2-dimethyl-1,5-dioxatetraphen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 66  0  0  0  0  0  0  0  0999 V2000
    1.6453   -0.6419    1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741   -0.6084   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -1.3055   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    0.0248   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414    0.1697   -1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    1.6236   -2.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578    2.1719   -2.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.7127   -3.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    3.0001   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    3.6195   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725    2.9724   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948    1.9416   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    1.2937    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    1.6840    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    1.0145    2.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    1.3597    4.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813    0.6547    5.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536   -0.3383    4.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362    0.9403    6.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580    1.9465    6.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309    2.6602    5.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    2.3598    4.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392    3.0910    3.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    3.9876    3.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    2.7104    2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    3.3512    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    4.3606    1.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102    0.2098    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -0.0373   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    0.7428   -2.3347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3637   -0.2337   -3.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    1.6346   -3.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    1.5915   -1.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928   -0.1627    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -1.6771    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -0.1210    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -2.3775   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758   -0.9082   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -1.1900   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    0.5078    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -0.4837   -2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -0.1733   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    1.6876   -3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849    2.2585   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002    2.2002   -3.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    0.6340   -3.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268    1.9291   -4.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.2582   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    3.5985   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    4.6908   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -0.4047    3.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    0.3809    7.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    2.1739    7.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    3.4451    6.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    4.5066    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -0.3665    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728   -0.8226   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322   -0.8981   -3.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    0.3074   -4.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750   -0.8529   -2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323    1.0520   -3.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    2.2075   -3.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884    2.3717   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 22 23  1  0
 11 10  1  0
 16 15  1  0
 10  9  1  0
 15 14  1  0
  9  7  2  0
 25 23  1  0
  7  6  1  0
  6  5  1  0
 19 20  2  0
  5  4  1  0
 25 14  1  0
  4  2  2  3
 14 13  2  0
  7  8  1  0
 16 17  2  0
  2  1  1  0
 12 11  2  0
  2  3  1  0
 12 13  1  0
 20 21  1  0
 11 26  1  0
 26 25  2  0
 21 22  2  0
 17 18  1  0
 22 16  1  0
 12 33  1  0
 13 28  1  0
 28 29  2  0
 29 30  1  0
 30 33  1  0
 23 24  2  0
 30 31  1  6
 17 19  1  0
 30 32  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 18 51  1  0
 27 55  1  0
 10 49  1  0
 10 50  1  0
  9 48  1  0
  6 43  1  0
  6 44  1  0
  5 41  1  0
  5 42  1  0
  4 40  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
 28 56  1  0
 29 57  1  0
 31 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  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       1.645  -0.642   1.480  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.874  -0.608  -0.009  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.811  -1.306  -0.810  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.947   0.025  -0.522  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.341   0.170  -1.970  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.271   1.624  -2.465  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.858   2.172  -2.560  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.072   1.713  -3.757  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.394   3.000  -1.602  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.028   3.619  -1.468  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.773   2.972  -0.354  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.695   1.942  -0.627  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.388   1.294   0.410  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.162   1.684   1.743  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.862   1.014   2.725  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.660   1.360   4.037  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.381   0.655   5.002  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.254  -0.338   4.653  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.236   0.940   6.357  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.358   1.946   6.761  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.631   2.660   5.807  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.789   2.360   4.450  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.039   3.091   3.425  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.255   3.988   3.717  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.257   2.710   2.021  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.568   3.351   0.982  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.329   4.361   1.232  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.310   0.210   0.078  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.568  -0.037  -1.209  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.939   0.743  -2.335  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.364  -0.234  -3.368  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.992   1.635  -3.002  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.846   1.591  -1.943  0.00  0.00           O+0
HETATM   34  H   UNK     0       0.693  -0.163   1.728  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.617  -1.677   1.835  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.433  -0.121   2.034  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.817  -2.377  -0.588  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.176  -0.908  -0.552  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.929  -1.190  -1.889  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.638   0.508   0.169  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.761  -0.484  -2.627  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.380  -0.173  -2.060  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.741   1.688  -3.455  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.885   2.259  -1.812  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.100   2.200  -3.853  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.896   0.634  -3.708  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.627   1.929  -4.676  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.063   3.258  -0.780  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.534   3.599  -2.406  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.148   4.691  -1.261  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.240  -0.405   3.682  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.806   0.381   7.095  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.241   2.174   7.818  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.946   3.445   6.122  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.374   4.507   2.204  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.783  -0.367   0.863  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.273  -0.823  -1.470  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.132  -0.898  -3.778  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.898   0.307  -4.200  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.575  -0.853  -2.924  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.832   1.052  -3.395  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.552   2.208  -3.826  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.388   2.372  -2.293  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   37   38   39                                             
CONECT    4    5    2   40                                                  
CONECT    5    6    4   41   42                                             
CONECT    6    7    5   43   44                                             
CONECT    7    9    6    8                                                  
CONECT    8    7   45   46   47                                             
CONECT    9   10    7   48                                                  
CONECT   10   11    9   49   50                                             
CONECT   11   10   12   26                                                  
CONECT   12   11   13   33                                                  
CONECT   13   14   12   28                                                  
CONECT   14   15   25   13                                                  
CONECT   15   16   14                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   51                                                       
CONECT   19   20   17   52                                                  
CONECT   20   19   21   53                                                  
CONECT   21   20   22   54                                                  
CONECT   22   23   21   16                                                  
CONECT   23   22   25   24                                                  
CONECT   24   23                                                            
CONECT   25   23   14   26                                                  
CONECT   26   27   11   25                                                  
CONECT   27   26   55                                                       
CONECT   28   13   29   56                                                  
CONECT   29   28   30   57                                                  
CONECT   30   29   33   31   32                                             
CONECT   31   30   58   59   60                                             
CONECT   32   30   61   62   63                                             
CONECT   33   12   30                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   29                                                            
CONECT   58   31                                                            
CONECT   59   31                                                            
CONECT   60   31                                                            
CONECT   61   32                                                            
CONECT   62   32                                                            
CONECT   63   32                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

RDKit          3D

63 66  0  0  0  0  0  0  0  0999 V2000
    1.6453   -0.6419    1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741   -0.6084   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -1.3055   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    0.0248   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414    0.1697   -1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    1.6236   -2.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578    2.1719   -2.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.7127   -3.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    3.0001   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    3.6195   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725    2.9724   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948    1.9416   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    1.2937    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    1.6840    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    1.0145    2.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    1.3597    4.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813    0.6547    5.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536   -0.3383    4.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362    0.9403    6.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580    1.9465    6.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309    2.6602    5.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    2.3598    4.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392    3.0910    3.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    3.9876    3.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    2.7104    2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    3.3512    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    4.3606    1.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102    0.2098    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -0.0373   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    0.7428   -2.3347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3637   -0.2337   -3.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    1.6346   -3.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    1.5915   -1.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928   -0.1627    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -1.6771    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -0.1210    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -2.3775   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758   -0.9082   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -1.1900   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    0.5078    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -0.4837   -2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -0.1733   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    1.6876   -3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849    2.2585   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002    2.2002   -3.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    0.6340   -3.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268    1.9291   -4.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.2582   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    3.5985   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    4.6908   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -0.4047    3.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    0.3809    7.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    2.1739    7.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    3.4451    6.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    4.5066    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -0.3665    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728   -0.8226   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322   -0.8981   -3.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    0.3074   -4.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750   -0.8529   -2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323    1.0520   -3.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    2.2075   -3.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884    2.3717   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 22 23  1  0
 11 10  1  0
 16 15  1  0
 10  9  1  0
 15 14  1  0
  9  7  2  0
 25 23  1  0
  7  6  1  0
  6  5  1  0
 19 20  2  0
  5  4  1  0
 25 14  1  0
  4  2  2  3
 14 13  2  0
  7  8  1  0
 16 17  2  0
  2  1  1  0
 12 11  2  0
  2  3  1  0
 12 13  1  0
 20 21  1  0
 11 26  1  0
 26 25  2  0
 21 22  2  0
 17 18  1  0
 22 16  1  0
 12 33  1  0
 13 28  1  0
 28 29  2  0
 29 30  1  0
 30 33  1  0
 23 24  2  0
 30 31  1  6
 17 19  1  0
 30 32  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 18 51  1  0
 27 55  1  0
 10 49  1  0
 10 50  1  0
  9 48  1  0
  6 43  1  0
  6 44  1  0
  5 41  1  0
  5 42  1  0
  4 40  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
 28 56  1  0
 29 57  1  0
 31 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₀O₅

Average Mass

446.5430 Da

Monoisotopic Mass

446.20932 Da

IUPAC Name

12-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,11-dihydroxy-2,2-dimethyl-2,10-dihydro-1,5-dioxatetraphen-10-one

Traditional Name

12-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,11-dihydroxy-2,2-dimethyl-1,5-dioxatetraphen-10-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C2OC3=C4C([H])=C([H])C(OC4=C(C(O[H])=C3C(=O)C2=C([H])C([H])=C1[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])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H30O5/c1-16(2)8-6-9-17(3)12-13-19-24(31)22-23(30)18-10-7-11-21(29)26(18)32-27(22)20-14-15-28(4,5)33-25(19)20/h7-8,10-12,14-15,29,31H,6,9,13H2,1-5H3/b17-12+

InChI Key

GNCKRVVIXVBNGH-SFQUDFHCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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
Cratoxylum formosum	JEOL database	Boonsri S., et al, Phytochemistry 67, 723 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-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

2-prenylated xanthones

Alternative Parents

Substituents

2-prenylated xanthone
Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Aromatic monoterpenoid
Monoterpenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	5.93	ALOGPS
logP	7.29	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	7.76	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.22 m³·mol⁻¹	ChemAxon
Polarizability	49.02 Å³	ChemAxon
Number of Rings	4	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

9743292

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11568522

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Boonsri S., et al. (2006). Boonsri S., et al, Phytochemistry 67, 723 (2006). Phytochem..

Showing NP-Card for formoxanthone B (NP0031986)

MOL for NP0031986 (formoxanthone B)

3D MOL for NP0031986 (formoxanthone B)

3D SDF for NP0031986 (formoxanthone B)

3D-SDF for NP0031986 (formoxanthone B)

PDB for NP0031986 (formoxanthone B)

3D PDB for NP0031986 (formoxanthone B)

SMILES for NP0031986 (formoxanthone B)

INCHI for NP0031986 (formoxanthone B)

Structure for NP0031986 (formoxanthone B)

3D Structure for NP0031986 (formoxanthone B)