NP-MRD: Showing NP-Card for parvifloral D (NP0042635)

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Record Information

Version

2.0

Created at

2021-06-21 00:15:06 UTC

Updated at

2021-06-30 00:17:50 UTC

NP-MRD ID

NP0042635

Secondary Accession Numbers

None

Natural Product Identification

Common Name

parvifloral D

Provided By

JEOL Database JEOL Logo

Description

5-Hydroxy-9-{5-hydroxy-11-methoxy-10-methyl-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]Dodeca-1(11),4,6,8(12),9-pentaen-9-yl}-11-methoxy-10-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]Dodeca-1(11),4,6,8(12),9-pentaen-3-one belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. parvifloral D is found in Decaschistia parviflora. parvifloral D was first documented in 2013 (Wongsa, N., et al.). Based on a literature review very few articles have been published on 5-hydroxy-9-{5-hydroxy-11-methoxy-10-methyl-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]Dodeca-1(11),4,6,8(12),9-pentaen-9-yl}-11-methoxy-10-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]Dodeca-1(11),4,6,8(12),9-pentaen-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102153D          

 52 57  0  0  0  0            999 V2000
    0.6756    2.3960   -4.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    1.1620   -3.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    0.9705   -2.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -0.2989   -1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -1.2992   -2.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -0.6108   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -1.9023    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -3.0165    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -2.8831   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -4.2415    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -5.2073    0.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -6.4595    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700   -4.3405    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -3.2796    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   -3.6226    2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798   -2.7303    2.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380   -3.0318    2.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -1.4591    1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -1.1101    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -2.0410    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -4.9871    2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -5.6120    3.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -5.4219    2.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    0.3549    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    0.2965    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    1.3860    2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    2.5476    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    3.5783    2.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185    2.5940    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555    1.5494   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    1.8807   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    3.1591   -1.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    3.6322   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043    4.7173   -0.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031    2.5425   -4.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    2.3524   -5.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481    3.2337   -3.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -1.1290   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -2.3316   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.2189   -3.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -2.5256    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -2.1942   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -3.8386   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -6.9626    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -7.0940    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100   -6.3457    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5874   -3.9524    3.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331   -0.7319    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -0.1110    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147   -0.5946    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398    1.3197    3.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    4.3133    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
  2  1  1  0  0  0  0
 33 32  1  0  0  0  0
 30 31  1  0  0  0  0
 26 27  2  0  0  0  0
  7  8  2  0  0  0  0
 31  3  2  0  0  0  0
  8 10  1  0  0  0  0
 27 29  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 20  7  1  0  0  0  0
  6  7  1  0  0  0  0
 29 30  2  0  0  0  0
 20 14  2  0  0  0  0
 29 33  1  0  0  0  0
 14 15  1  0  0  0  0
  4  6  2  0  0  0  0
 15 16  2  0  0  0  0
 33 34  2  0  0  0  0
 16 18  1  0  0  0  0
 30 24  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 27 28  1  0  0  0  0
 13 23  1  0  0  0  0
  6 24  1  0  0  0  0
 15 21  1  0  0  0  0
 23 21  1  0  0  0  0
  4  5  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  2  0  0  0  0
 16 17  1  0  0  0  0
 31 32  1  0  0  0  0
 10 11  1  0  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
  3  2  1  0  0  0  0
 11 12  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 28 52  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 17 47  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
M  END

     RDKit          3D

 52 57  0  0  0  0  0  0  0  0999 V2000
    0.6756    2.3960   -4.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    1.1620   -3.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    0.9705   -2.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -0.2989   -1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -1.2992   -2.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -0.6108   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -1.9023    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -3.0165    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -2.8831   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -4.2415    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -5.2073    0.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -6.4595    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700   -4.3405    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -3.2796    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   -3.6226    2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798   -2.7303    2.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380   -3.0318    2.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -1.4591    1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -1.1101    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -2.0410    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -4.9871    2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -5.6120    3.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -5.4219    2.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    0.3549    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    0.2965    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    1.3860    2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    2.5476    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    3.5783    2.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185    2.5940    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555    1.5494   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6170    3.1591   -1.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    3.6322   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043    4.7173   -0.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1072    2.3524   -5.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6792   -1.1290   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -2.3316   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.2189   -3.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -2.5256    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -2.1942   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -3.8386   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -6.9626    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -7.0940    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100   -6.3457    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5874   -3.9524    3.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331   -0.7319    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -0.1110    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147   -0.5946    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398    1.3197    3.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    4.3133    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
  2  1  1  0
 33 32  1  0
 30 31  1  0
 26 27  2  0
  7  8  2  0
 31  3  2  0
  8 10  1  0
 27 29  1  0
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  6  7  1  0
 29 30  2  0
 20 14  2  0
 29 33  1  0
 14 15  1  0
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 33 34  2  0
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 30 24  1  0
 18 19  2  0
 19 20  1  0
 27 28  1  0
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  4  5  1  0
 21 22  2  0
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 31 32  1  0
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  3  4  1  0
  8  9  1  0
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 12 45  1  0
 12 46  1  0
M  END


  Mrv1652306212102153D          

 52 57  0  0  0  0            999 V2000
    0.6756    2.3960   -4.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    1.1620   -3.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    0.9705   -2.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -0.2989   -1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -1.2992   -2.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -0.6108   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -1.9023    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -3.0165    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -2.8831   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -4.2415    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -5.2073    0.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -6.4595    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700   -4.3405    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -3.2796    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   -3.6226    2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798   -2.7303    2.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380   -3.0318    2.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -1.4591    1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -1.1101    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -2.0410    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -4.9871    2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -5.6120    3.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -5.4219    2.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    0.3549    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    0.2965    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    1.3860    2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    2.5476    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    3.5783    2.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185    2.5940    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555    1.5494   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    1.8807   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    3.1591   -1.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    3.6322   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043    4.7173   -0.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031    2.5425   -4.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    2.3524   -5.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481    3.2337   -3.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -1.1290   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -2.3316   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.2189   -3.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -2.5256    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -2.1942   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -3.8386   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -6.9626    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -7.0940    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100   -6.3457    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5874   -3.9524    3.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331   -0.7319    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -0.1110    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147   -0.5946    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398    1.3197    3.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    4.3133    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
  2  1  1  0  0  0  0
 33 32  1  0  0  0  0
 30 31  1  0  0  0  0
 26 27  2  0  0  0  0
  7  8  2  0  0  0  0
 31  3  2  0  0  0  0
  8 10  1  0  0  0  0
 27 29  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 20  7  1  0  0  0  0
  6  7  1  0  0  0  0
 29 30  2  0  0  0  0
 20 14  2  0  0  0  0
 29 33  1  0  0  0  0
 14 15  1  0  0  0  0
  4  6  2  0  0  0  0
 15 16  2  0  0  0  0
 33 34  2  0  0  0  0
 16 18  1  0  0  0  0
 30 24  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 27 28  1  0  0  0  0
 13 23  1  0  0  0  0
  6 24  1  0  0  0  0
 15 21  1  0  0  0  0
 23 21  1  0  0  0  0
  4  5  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  2  0  0  0  0
 16 17  1  0  0  0  0
 31 32  1  0  0  0  0
 10 11  1  0  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
  3  2  1  0  0  0  0
 11 12  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 28 52  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 17 47  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C2C3=C1C(=O)OC3=C(OC([H])([H])[H])C(=C2C1=C(C(OC([H])([H])[H])=C2OC(=O)C3=C(O[H])C([H])=C([H])C1=C23)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H18O8/c1-9-15(11-5-7-13(27)19-17(11)23(21(9)31-3)33-25(19)29)16-10(2)22(32-4)24-18-12(16)6-8-14(28)20(18)26(30)34-24/h5-8,27-28H,1-4H3

> <INCHI_KEY>
BGUQYQDWGROHOW-UHFFFAOYSA-N

> <FORMULA>
C26H18O8

> <MOLECULAR_WEIGHT>
458.422

> <EXACT_MASS>
458.10016754

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
46.73430247538378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-9-{5-hydroxy-11-methoxy-10-methyl-3-oxo-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaen-9-yl}-11-methoxy-10-methyl-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaen-3-one

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
5.980173488666666

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.651206842678823

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.04914635003553

> <JCHEM_PKA_STRONGEST_BASIC>
-4.319316874851862

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
122.55499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-9-{5-hydroxy-11-methoxy-10-methyl-3-oxo-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaen-9-yl}-11-methoxy-10-methyl-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaen-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 57  0  0  0  0  0  0  0  0999 V2000
    0.6756    2.3960   -4.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    1.1620   -3.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    0.9705   -2.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -0.2989   -1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -1.2992   -2.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -0.6108   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -1.9023    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -3.0165    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -2.8831   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -4.2415    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -5.2073    0.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -6.4595    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700   -4.3405    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -3.2796    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   -3.6226    2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798   -2.7303    2.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380   -3.0318    2.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -1.4591    1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -1.1101    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -2.0410    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -4.9871    2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -5.6120    3.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -5.4219    2.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    0.3549    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    0.2965    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    1.3860    2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    2.5476    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    3.5783    2.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185    2.5940    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555    1.5494   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    1.8807   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    3.1591   -1.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    3.6322   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043    4.7173   -0.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031    2.5425   -4.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    2.3524   -5.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481    3.2337   -3.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -1.1290   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -2.3316   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.2189   -3.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -2.5256    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -2.1942   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -3.8386   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -6.9626    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -7.0940    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100   -6.3457    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5874   -3.9524    3.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331   -0.7319    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -0.1110    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147   -0.5946    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398    1.3197    3.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    4.3133    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
  2  1  1  0
 33 32  1  0
 30 31  1  0
 26 27  2  0
  7  8  2  0
 31  3  2  0
  8 10  1  0
 27 29  1  0
 10 13  2  0
 13 14  1  0
 20  7  1  0
  6  7  1  0
 29 30  2  0
 20 14  2  0
 29 33  1  0
 14 15  1  0
  4  6  2  0
 15 16  2  0
 33 34  2  0
 16 18  1  0
 30 24  1  0
 18 19  2  0
 19 20  1  0
 27 28  1  0
 13 23  1  0
  6 24  1  0
 15 21  1  0
 23 21  1  0
  4  5  1  0
 21 22  2  0
 24 25  2  0
 16 17  1  0
 31 32  1  0
 10 11  1  0
  3  4  1  0
  8  9  1  0
  3  2  1  0
 11 12  1  0
 25 50  1  0
 26 51  1  0
 28 52  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 18 48  1  0
 19 49  1  0
 17 47  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.676   2.396  -4.293  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.962   1.162  -3.649  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.508   0.971  -2.373  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.816  -0.299  -1.795  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.608  -1.299  -2.613  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.437  -0.611  -0.442  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.799  -1.902   0.183  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.113  -3.017   0.188  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.480  -2.883  -0.451  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.225  -4.242   0.840  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.743  -5.207   0.815  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.469  -6.460   1.428  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.470  -4.340   1.437  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.311  -3.280   1.399  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.439  -3.623   2.048  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.480  -2.730   2.179  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.638  -3.032   2.827  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.329  -1.459   1.622  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.138  -1.110   0.945  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.071  -2.041   0.813  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.277  -4.987   2.510  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.114  -5.612   3.135  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.019  -5.422   2.113  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.286   0.355   0.318  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.774   0.297   1.652  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.474   1.386   2.220  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.698   2.548   1.478  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.372   3.578   2.056  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.218   2.594   0.188  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.556   1.549  -0.342  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.199   1.881  -1.606  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.617   3.159  -1.952  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.273   3.632  -0.822  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.804   4.717  -0.674  0.00  0.00           O+0
HETATM   35  H   UNK     0      -0.403   2.543  -4.407  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.107   2.352  -5.298  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.148   3.234  -3.771  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.679  -1.129  -2.468  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.371  -2.332  -2.341  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.377  -1.219  -3.680  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.201  -2.526   0.290  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.471  -2.194  -1.301  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.830  -3.839  -0.855  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.373  -6.963   0.943  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.351  -7.094   1.293  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.310  -6.346   2.505  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.587  -3.952   3.159  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.133  -0.732   1.710  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.050  -0.111   0.522  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.615  -0.595   2.257  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.840   1.320   3.243  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.445   4.313   1.412  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3                                                       
CONECT    3   31    4    2                                                  
CONECT    4    6    5    3                                                  
CONECT    5    4   38   39   40                                             
CONECT    6    7    4   24                                                  
CONECT    7    8   20    6                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   41   42   43                                             
CONECT   10    8   13   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   44   45   46                                             
CONECT   13   10   14   23                                                  
CONECT   14   13   20   15                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   47                                                       
CONECT   18   16   19   48                                                  
CONECT   19   18   20   49                                                  
CONECT   20    7   14   19                                                  
CONECT   21   15   23   22                                                  
CONECT   22   21                                                            
CONECT   23   13   21                                                       
CONECT   24   30    6   25                                                  
CONECT   25   26   24   50                                                  
CONECT   26   25   27   51                                                  
CONECT   27   26   29   28                                                  
CONECT   28   27   52                                                       
CONECT   29   27   30   33                                                  
CONECT   30   31   29   24                                                  
CONECT   31   30    3   32                                                  
CONECT   32   33   31                                                       
CONECT   33   32   29   34                                                  
CONECT   34   33                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   28                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

RDKit          3D

52 57  0  0  0  0  0  0  0  0999 V2000
    0.6756    2.3960   -4.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    1.1620   -3.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    0.9705   -2.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -0.2989   -1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -1.2992   -2.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -0.6108   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -1.9023    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -3.0165    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -2.8831   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -4.2415    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -5.2073    0.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -6.4595    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700   -4.3405    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -3.2796    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   -3.6226    2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798   -2.7303    2.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380   -3.0318    2.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -1.4591    1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -1.1101    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -2.0410    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -4.9871    2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -5.6120    3.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -5.4219    2.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    0.3549    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    0.2965    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    1.3860    2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    2.5476    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    3.5783    2.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185    2.5940    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555    1.5494   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    1.8807   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    3.1591   -1.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    3.6322   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043    4.7173   -0.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031    2.5425   -4.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    2.3524   -5.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481    3.2337   -3.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -1.1290   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -2.3316   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.2189   -3.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -2.5256    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -2.1942   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -3.8386   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -6.9626    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -7.0940    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100   -6.3457    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5874   -3.9524    3.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331   -0.7319    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -0.1110    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147   -0.5946    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398    1.3197    3.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    4.3133    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
  2  1  1  0
 33 32  1  0
 30 31  1  0
 26 27  2  0
  7  8  2  0
 31  3  2  0
  8 10  1  0
 27 29  1  0
 10 13  2  0
 13 14  1  0
 20  7  1  0
  6  7  1  0
 29 30  2  0
 20 14  2  0
 29 33  1  0
 14 15  1  0
  4  6  2  0
 15 16  2  0
 33 34  2  0
 16 18  1  0
 30 24  1  0
 18 19  2  0
 19 20  1  0
 27 28  1  0
 13 23  1  0
  6 24  1  0
 15 21  1  0
 23 21  1  0
  4  5  1  0
 21 22  2  0
 24 25  2  0
 16 17  1  0
 31 32  1  0
 10 11  1  0
  3  4  1  0
  8  9  1  0
  3  2  1  0
 11 12  1  0
 25 50  1  0
 26 51  1  0
 28 52  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 18 48  1  0
 19 49  1  0
 17 47  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₁₈O₈

Average Mass

458.4220 Da

Monoisotopic Mass

458.10017 Da

IUPAC Name

5-hydroxy-9-{5-hydroxy-11-methoxy-10-methyl-3-oxo-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaen-9-yl}-11-methoxy-10-methyl-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaen-3-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C2C3=C1C(=O)OC3=C(OC([H])([H])[H])C(=C2C1=C(C(OC([H])([H])[H])=C2OC(=O)C3=C(O[H])C([H])=C([H])C1=C23)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H18O8/c1-9-15(11-5-7-13(27)19-17(11)23(21(9)31-3)33-25(19)29)16-10(2)22(32-4)24-18-12(16)6-8-14(28)20(18)26(30)34-24/h5-8,27-28H,1-4H3

InChI Key

BGUQYQDWGROHOW-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Decaschistia parviflora	JEOL database	Wongsa, N., et al, Phytochem. 95, 368 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

2-naphthol
Anisole
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Vinylogous acid
Carboxylic acid ester
Lactone
Ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4	ALOGPS
logP	5.98	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.05	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	122.56 m³·mol⁻¹	ChemAxon
Polarizability	46.73 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73212413

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wongsa, N., et al. (2013). Wongsa, N., et al, Phytochem. 95, 368 (2013). Phytochem..

Showing NP-Card for parvifloral D (NP0042635)

MOL for NP0042635 (parvifloral D)

3D MOL for NP0042635 (parvifloral D)

3D SDF for NP0042635 (parvifloral D)

3D-SDF for NP0042635 (parvifloral D)

PDB for NP0042635 (parvifloral D)

3D PDB for NP0042635 (parvifloral D)

SMILES for NP0042635 (parvifloral D)

INCHI for NP0042635 (parvifloral D)

Structure for NP0042635 (parvifloral D)

3D Structure for NP0042635 (parvifloral D)