NP-MRD: Showing NP-Card for methyl 3-[7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-3h,6h,7h,8h,9ah,10h-furo[3,4-b]xanthen-9-yl]propanoate (NP0156604)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 13:49:56 UTC

Updated at

2022-09-02 13:49:56 UTC

NP-MRD ID

NP0156604

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-[7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-3h,6h,7h,8h,9ah,10h-furo[3,4-b]xanthen-9-yl]propanoate

Description

Methyl 3-[7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-1H,3H,5aH,6H,7H,8H,9H,9aH,10H-furo[3,4-b]xanthen-9-yl]propanoate belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review very few articles have been published on methyl 3-[7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-1H,3H,5aH,6H,7H,8H,9H,9aH,10H-furo[3,4-b]xanthen-9-yl]propanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022215492D          

 33 36  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -4.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -3.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -4.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004   -2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004   -1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 14 33  1  0  0  0  0
M  END

     RDKit          3D

 67 70  0  0  0  0  0  0  0  0999 V2000
   -2.4151   -3.6144   -1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734   -2.3822   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447   -1.8148   -2.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -1.6272   -0.1650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6919   -2.4999    0.9371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4777   -3.6224    1.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -2.7790    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477   -1.4010    0.9723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3891   -0.8238    2.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -1.7413    0.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759   -0.6397    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541   -0.7835    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -2.1086    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    0.2881    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670    1.4978    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073    1.6534   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618    2.8624   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    3.1969   -1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834    0.5865    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    0.7943   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -0.5533   -0.1668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4179   -0.4216   -0.4876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4573   -0.2016   -1.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    0.8454    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    1.2302   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257    2.5128    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727    3.0365    1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8509    3.1526    0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0854    4.3470    1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    2.4402   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3091    3.6359   -0.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342    1.7496    0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634    0.4273    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996   -4.1407   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397   -4.1304   -2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342   -0.9279   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285   -2.6494   -2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424   -1.7126   -3.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -1.1967    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716   -1.9204    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -4.0918    1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153   -3.3133    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -3.2653    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399   -1.4783    3.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    0.1927    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850   -0.8266    2.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206   -2.7326    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322   -1.9782    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087   -2.5763    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    3.5828   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    2.3437   -2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    4.0523   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    1.3755    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    1.3731   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -1.0391   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    0.3908   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    0.2139   -2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -1.2030   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014    1.6753   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469    0.7840    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    0.5255    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172    1.4001   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751    4.5757    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1467    5.1945    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0403    4.3155    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6645    0.2653    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822   -0.3204   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 28 26  1  0
 26 27  2  0
 26 25  1  0
 25 24  1  0
 22 24  1  1
 22 23  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 16  2  0
 16 17  1  0
 17 18  1  0
 16 15  1  0
 15 14  2  0
 14 33  1  0
 33 32  1  0
 32 30  1  0
 30 31  2  0
 14 12  1  0
 12 13  1  0
 12 11  2  0
 11 10  1  0
 10  8  1  0
  8  9  1  1
  8  7  1  0
  7  5  1  0
  5  6  1  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
  4 22  1  0
  8 21  1  0
 11 19  1  0
 30 15  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 25 61  1  0
 25 62  1  0
 24 59  1  0
 24 60  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 21 55  1  6
 20 53  1  0
 20 54  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 33 66  1  0
 33 67  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
  7 42  1  0
  7 43  1  0
  5 40  1  1
  6 41  1  0
  4 39  1  1
  3 36  1  0
  3 37  1  0
  3 38  1  0
  1 34  1  0
  1 35  1  0
M  END


  Mrv1652309022215492D          

 33 36  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -4.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -3.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -4.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004   -2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004   -1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156604

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC1(C)C2CC3=C(OC)C4=C(COC4=O)C(C)=C3OC2(C)CC(O)C1C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O7/c1-13(2)21-17(27)11-26(5)18(25(21,4)9-8-19(28)30-6)10-15-22(33-26)14(3)16-12-32-24(29)20(16)23(15)31-7/h17-18,21,27H,1,8-12H2,2-7H3

> <INCHI_KEY>
CBXSTKMOUSHXNO-UHFFFAOYSA-N

> <FORMULA>
C26H34O7

> <MOLECULAR_WEIGHT>
458.551

> <EXACT_MASS>
458.230453435

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.88086670659718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-[7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-1H,3H,5aH,6H,7H,8H,9H,9aH,10H-furo[3,4-b]xanthen-9-yl]propanoate

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.3672338683333347

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.808181395332472

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.630187535568421

> <JCHEM_PKA_STRONGEST_BASIC>
-2.896790674016491

> <JCHEM_POLAR_SURFACE_AREA>
91.29

> <JCHEM_REFRACTIVITY>
123.05229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-3H,6H,7H,8H,9aH,10H-furo[3,4-b]xanthen-9-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.724  -6.750   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.278  -6.750   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.094  -8.056   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.633  -8.002   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.356  -6.642   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.449  -9.308   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.988  -9.254   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.134  -5.096   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.610  -6.561   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.039  -3.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.134  -2.604   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   22                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10   21                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   33                                                  
CONECT   15   14   16   30                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   11   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20    8   22                                                  
CONECT   22   21    4   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   15   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   14                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Value	Source
Methyl 3-[7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-1H,3H,5ah,6H,7H,8H,9H,9ah,10H-furo[3,4-b]xanthen-9-yl]propanoic acid	Generator

Chemical Formula

C₂₆H₃₄O₇

Average Mass

458.5510 Da

Monoisotopic Mass

458.23045 Da

IUPAC Name

methyl 3-[7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-1H,3H,5aH,6H,7H,8H,9H,9aH,10H-furo[3,4-b]xanthen-9-yl]propanoate

Traditional Name

methyl 3-[7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-3H,6H,7H,8H,9aH,10H-furo[3,4-b]xanthen-9-yl]propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CCC1(C)C2CC3=C(OC)C4=C(COC4=O)C(C)=C3OC2(C)CC(O)C1C(C)=C

InChI Identifier

InChI=1S/C26H34O7/c1-13(2)21-17(27)11-26(5)18(25(21,4)9-8-19(28)30-6)10-15-22(33-26)14(3)16-12-32-24(29)20(16)23(15)31-7/h17-18,21,27H,1,8-12H2,2-7H3

InChI Key

CBXSTKMOUSHXNO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Isobenzofuranone
Phthalide
Isocoumaran
Anisole
Alkyl aryl ether
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Cyclic alcohol
Methyl ester
Carboxylic acid ester
Secondary alcohol
Lactone
Ether
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
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	3.27	ALOGPS
logP	3.37	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.05 m³·mol⁻¹	ChemAxon
Polarizability	49.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

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

76418324

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3-[7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-3h,6h,7h,8h,9ah,10h-furo[3,4-b]xanthen-9-yl]propanoate (NP0156604)

MOL for NP0156604 (methyl 3-[7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-3h,6h,7h,8h,9ah,10h-furo[3,4-b]xanthen-9-yl]propanoate)

3D MOL for NP0156604 (methyl 3-[7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-3h,6h,7h,8h,9ah,10h-furo[3,4-b]xanthen-9-yl]propanoate)

3D SDF for NP0156604 (methyl 3-[7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-3h,6h,7h,8h,9ah,10h-furo[3,4-b]xanthen-9-yl]propanoate)

3D-SDF for NP0156604 (methyl 3-[7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-3h,6h,7h,8h,9ah,10h-furo[3,4-b]xanthen-9-yl]propanoate)

PDB for NP0156604 (methyl 3-[7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-3h,6h,7h,8h,9ah,10h-furo[3,4-b]xanthen-9-yl]propanoate)

3D PDB for NP0156604 (methyl 3-[7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-3h,6h,7h,8h,9ah,10h-furo[3,4-b]xanthen-9-yl]propanoate)

SMILES for NP0156604 (methyl 3-[7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-3h,6h,7h,8h,9ah,10h-furo[3,4-b]xanthen-9-yl]propanoate)

INCHI for NP0156604 (methyl 3-[7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-3h,6h,7h,8h,9ah,10h-furo[3,4-b]xanthen-9-yl]propanoate)

Structure for NP0156604 (methyl 3-[7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-3h,6h,7h,8h,9ah,10h-furo[3,4-b]xanthen-9-yl]propanoate)

3D Structure for NP0156604 (methyl 3-[7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-3h,6h,7h,8h,9ah,10h-furo[3,4-b]xanthen-9-yl]propanoate)