NP-MRD: Showing NP-Card for 1,2-methylenedioxy-3,4,6-trimethoxydibenzofuran (NP0035534)

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Record Information

Version

2.0

Created at

2021-06-20 18:57:13 UTC

Updated at

2021-06-30 00:06:34 UTC

NP-MRD ID

NP0035534

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2-methylenedioxy-3,4,6-trimethoxydibenzofuran

Provided By

JEOL Database JEOL Logo

Description

7,8,12-Trimethoxy-3,5,10-trioxatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁶]Hexadeca-1,6,8,11(16),12,14-hexaene belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. 1,2-methylenedioxy-3,4,6-trimethoxydibenzofuran is found in Rhaphiolepis indica. 1,2-methylenedioxy-3,4,6-trimethoxydibenzofuran was first documented in 2010 (Lin, C. -H., et al.). Based on a literature review very few articles have been published on 7,8,12-trimethoxy-3,5,10-trioxatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁶]Hexadeca-1,6,8,11(16),12,14-hexaene.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120573D          

 36 39  0  0  0  0            999 V2000
   -1.3949   -5.6893    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -4.8216   -0.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073   -3.5052   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -2.9121    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -1.5714    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -0.7452   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -1.3402   -1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -0.3999   -2.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091    0.7860   -1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    1.9956   -2.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    2.0088   -3.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    3.2487   -4.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    3.0907   -1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    2.9670   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    1.7401    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    0.6242   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -2.7051   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262   -3.3603   -3.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -2.5839   -4.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592   -1.1796    2.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -2.4192    2.7165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0657   -3.5089    1.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -5.7811    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -6.6835   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -5.3756    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    4.0021   -4.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    3.5983   -4.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    3.0886   -5.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    4.0710   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754    3.8386    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    1.6524    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -2.1930   -4.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -1.7876   -4.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -3.2454   -5.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -2.2822    3.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -2.6800    3.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  2  0  0  0  0
  8  7  1  0  0  0  0
 13 10  1  0  0  0  0
 10  9  2  0  0  0  0
 17  3  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  1  1  0  0  0  0
  5  6  1  0  0  0  0
 17 18  1  0  0  0  0
  6 16  1  0  0  0  0
 18 19  1  0  0  0  0
 10 11  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
  5  4  2  0  0  0  0
  6  7  2  0  0  0  0
 16 15  2  0  0  0  0
  9  8  1  0  0  0  0
 15 14  1  0  0  0  0
  7 17  1  0  0  0  0
  4 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20  5  1  0  0  0  0
 15 31  1  0  0  0  0
 14 30  1  0  0  0  0
 13 29  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END

     RDKit          3D

 36 39  0  0  0  0  0  0  0  0999 V2000
   -1.3949   -5.6893    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -4.8216   -0.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073   -3.5052   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -2.9121    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -1.5714    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -0.7452   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -1.3402   -1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -0.3999   -2.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091    0.7860   -1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    1.9956   -2.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    2.0088   -3.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    3.2487   -4.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    3.0907   -1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    2.9670   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    1.7401    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    0.6242   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -2.7051   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262   -3.3603   -3.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -2.5839   -4.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592   -1.1796    2.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -2.4192    2.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -3.5089    1.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -5.7811    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -6.6835   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -5.3756    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    4.0021   -4.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    3.5983   -4.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    3.0886   -5.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    4.0710   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754    3.8386    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    1.6524    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -2.1930   -4.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -1.7876   -4.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -3.2454   -5.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -2.2822    3.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -2.6800    3.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  2  0
  8  7  1  0
 13 10  1  0
 10  9  2  0
 17  3  2  0
  3  2  1  0
  3  4  1  0
  2  1  1  0
  5  6  1  0
 17 18  1  0
  6 16  1  0
 18 19  1  0
 10 11  1  0
  9 16  1  0
 11 12  1  0
  5  4  2  0
  6  7  2  0
 16 15  2  0
  9  8  1  0
 15 14  1  0
  7 17  1  0
  4 22  1  0
 22 21  1  0
 21 20  1  0
 20  5  1  0
 15 31  1  0
 14 30  1  0
 13 29  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 19 32  1  0
 19 33  1  0
 19 34  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 21 35  1  0
 21 36  1  0
M  END


  Mrv1652306202120573D          

 36 39  0  0  0  0            999 V2000
   -1.3949   -5.6893    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -4.8216   -0.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073   -3.5052   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -2.9121    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -1.5714    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -0.7452   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -1.3402   -1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -0.3999   -2.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091    0.7860   -1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    1.9956   -2.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    2.0088   -3.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    3.2487   -4.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    3.0907   -1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    2.9670   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    1.7401    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    0.6242   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -2.7051   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262   -3.3603   -3.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -2.5839   -4.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592   -1.1796    2.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -2.4192    2.7165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0657   -3.5089    1.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -5.7811    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -6.6835   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -5.3756    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    4.0021   -4.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    3.5983   -4.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    3.0886   -5.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    4.0710   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754    3.8386    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    1.6524    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -2.1930   -4.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -1.7876   -4.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -3.2454   -5.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -2.2822    3.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -2.6800    3.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  2  0  0  0  0
  8  7  1  0  0  0  0
 13 10  1  0  0  0  0
 10  9  2  0  0  0  0
 17  3  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  1  1  0  0  0  0
  5  6  1  0  0  0  0
 17 18  1  0  0  0  0
  6 16  1  0  0  0  0
 18 19  1  0  0  0  0
 10 11  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
  5  4  2  0  0  0  0
  6  7  2  0  0  0  0
 16 15  2  0  0  0  0
  9  8  1  0  0  0  0
 15 14  1  0  0  0  0
  7 17  1  0  0  0  0
  4 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20  5  1  0  0  0  0
 15 31  1  0  0  0  0
 14 30  1  0  0  0  0
 13 29  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035534

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(OC([H])([H])[H])=C2OC3=C(C4=C(OC([H])([H])O4)C(OC([H])([H])[H])=C3OC([H])([H])[H])C2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O6/c1-17-9-6-4-5-8-10-12-16(21-7-20-12)15(19-3)14(18-2)13(10)22-11(8)9/h4-6H,7H2,1-3H3

> <INCHI_KEY>
SUYTZNXJVBRFQQ-UHFFFAOYSA-N

> <FORMULA>
C16H14O6

> <MOLECULAR_WEIGHT>
302.282

> <EXACT_MASS>
302.079038171

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.341920103323332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8,12-trimethoxy-3,5,10-trioxatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1(9),2(6),7,11,13,15-hexaene

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.301466767666666

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9633280273360842

> <JCHEM_POLAR_SURFACE_AREA>
59.290000000000006

> <JCHEM_REFRACTIVITY>
76.38330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8,12-trimethoxy-3,5,10-trioxatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1(9),2(6),7,11,13,15-hexaene

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 36 39  0  0  0  0  0  0  0  0999 V2000
   -1.3949   -5.6893    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -4.8216   -0.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073   -3.5052   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -2.9121    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -1.5714    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -0.7452   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -1.3402   -1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -0.3999   -2.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091    0.7860   -1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    1.9956   -2.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    2.0088   -3.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    3.2487   -4.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    3.0907   -1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    2.9670   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    1.7401    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    0.6242   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -2.7051   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262   -3.3603   -3.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -2.5839   -4.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592   -1.1796    2.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -2.4192    2.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -3.5089    1.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -5.7811    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -6.6835   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -5.3756    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    4.0021   -4.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    3.5983   -4.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    3.0886   -5.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    4.0710   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754    3.8386    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    1.6524    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -2.1930   -4.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -1.7876   -4.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -3.2454   -5.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -2.2822    3.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -2.6800    3.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  2  0
  8  7  1  0
 13 10  1  0
 10  9  2  0
 17  3  2  0
  3  2  1  0
  3  4  1  0
  2  1  1  0
  5  6  1  0
 17 18  1  0
  6 16  1  0
 18 19  1  0
 10 11  1  0
  9 16  1  0
 11 12  1  0
  5  4  2  0
  6  7  2  0
 16 15  2  0
  9  8  1  0
 15 14  1  0
  7 17  1  0
  4 22  1  0
 22 21  1  0
 21 20  1  0
 20  5  1  0
 15 31  1  0
 14 30  1  0
 13 29  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 19 32  1  0
 19 33  1  0
 19 34  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 21 35  1  0
 21 36  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      -1.395  -5.689   0.136  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.082  -4.822  -0.942  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.807  -3.505  -0.665  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.802  -2.912   0.592  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.511  -1.571   0.762  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.207  -0.745  -0.318  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.212  -1.340  -1.579  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.103  -0.400  -2.518  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.309   0.786  -1.877  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.653   1.996  -2.495  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.798   2.009  -3.853  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.147   3.249  -4.453  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.815   3.091  -1.634  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.641   2.967  -0.250  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.298   1.740   0.329  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.128   0.624  -0.508  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.504  -2.705  -1.802  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.526  -3.360  -3.028  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.227  -2.584  -4.178  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.559  -1.180   2.083  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.911  -2.419   2.716  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.066  -3.509   1.791  0.00  0.00           O+0
HETATM   23  H   UNK     0      -0.553  -5.781   0.830  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.580  -6.684  -0.283  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.312  -5.376   0.645  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.371   4.002  -4.282  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.122   3.598  -4.099  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.223   3.089  -5.533  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.081   4.071  -2.018  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.775   3.839   0.388  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.165   1.652   1.404  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.795  -2.193  -4.138  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.964  -1.788  -4.323  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.288  -3.245  -5.048  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.855  -2.282   3.257  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.129  -2.680   3.438  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    3    1                                                       
CONECT    3   17    2    4                                                  
CONECT    4    3    5   22                                                  
CONECT    5    6    4   20                                                  
CONECT    6    5   16    7                                                  
CONECT    7    8    6   17                                                  
CONECT    8    7    9                                                       
CONECT    9   10   16    8                                                  
CONECT   10   13    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   26   27   28                                             
CONECT   13   14   10   29                                                  
CONECT   14   13   15   30                                                  
CONECT   15   16   14   31                                                  
CONECT   16    6    9   15                                                  
CONECT   17    3   18    7                                                  
CONECT   18   17   19                                                       
CONECT   19   18   32   33   34                                             
CONECT   20   21    5                                                       
CONECT   21   22   20   35   36                                             
CONECT   22    4   21                                                       
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26   12                                                            
CONECT   27   12                                                            
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   19                                                            
CONECT   33   19                                                            
CONECT   34   19                                                            
CONECT   35   21                                                            
CONECT   36   21                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

RDKit          3D

36 39  0  0  0  0  0  0  0  0999 V2000
   -1.3949   -5.6893    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -4.8216   -0.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073   -3.5052   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -2.9121    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -1.5714    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -0.7452   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -1.3402   -1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -0.3999   -2.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091    0.7860   -1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    1.9956   -2.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    2.0088   -3.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    3.2487   -4.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    3.0907   -1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    2.9670   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    1.7401    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    0.6242   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -2.7051   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262   -3.3603   -3.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -2.5839   -4.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592   -1.1796    2.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -2.4192    2.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -3.5089    1.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -5.7811    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -6.6835   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -5.3756    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    4.0021   -4.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    3.5983   -4.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    3.0886   -5.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    4.0710   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754    3.8386    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    1.6524    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -2.1930   -4.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -1.7876   -4.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -3.2454   -5.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -2.2822    3.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -2.6800    3.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  2  0
  8  7  1  0
 13 10  1  0
 10  9  2  0
 17  3  2  0
  3  2  1  0
  3  4  1  0
  2  1  1  0
  5  6  1  0
 17 18  1  0
  6 16  1  0
 18 19  1  0
 10 11  1  0
  9 16  1  0
 11 12  1  0
  5  4  2  0
  6  7  2  0
 16 15  2  0
  9  8  1  0
 15 14  1  0
  7 17  1  0
  4 22  1  0
 22 21  1  0
 21 20  1  0
 20  5  1  0
 15 31  1  0
 14 30  1  0
 13 29  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 19 32  1  0
 19 33  1  0
 19 34  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 21 35  1  0
 21 36  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₄O₆

Average Mass

302.2820 Da

Monoisotopic Mass

302.07904 Da

IUPAC Name

7,8,12-trimethoxy-3,5,10-trioxatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1(9),2(6),7,11,13,15-hexaene

Traditional Name

7,8,12-trimethoxy-3,5,10-trioxatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1(9),2(6),7,11,13,15-hexaene

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(OC([H])([H])[H])=C2OC3=C(C4=C(OC([H])([H])O4)C(OC([H])([H])[H])=C3OC([H])([H])[H])C2=C1[H]

InChI Identifier

InChI=1S/C16H14O6/c1-17-9-6-4-5-8-10-12-16(21-7-20-12)15(19-3)14(18-2)13(10)22-11(8)9/h4-6H,7H2,1-3H3

InChI Key

SUYTZNXJVBRFQQ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Rhaphiolepis indica	JEOL database	Lin, C. -H., et al, J. Nat. Prod. 73, 1628 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Dibenzofurans

Direct Parent

Dibenzofurans

Alternative Parents

Substituents

Dibenzofuran
Benzodioxole
Anisole
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dibenzofurans (CHEBI:70630 )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.54	ALOGPS
logP	2.3	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	59.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	76.38 m³·mol⁻¹	ChemAxon
Polarizability	31.34 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	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

26361901

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lin, C. -H., et al. (2010). Lin, C. -H., et al, J. Nat. Prod. 73, 1628 (2010). J. Nat. Prod..

Showing NP-Card for 1,2-methylenedioxy-3,4,6-trimethoxydibenzofuran (NP0035534)

MOL for NP0035534 (1,2-methylenedioxy-3,4,6-trimethoxydibenzofuran)

3D MOL for NP0035534 (1,2-methylenedioxy-3,4,6-trimethoxydibenzofuran)

3D SDF for NP0035534 (1,2-methylenedioxy-3,4,6-trimethoxydibenzofuran)

3D-SDF for NP0035534 (1,2-methylenedioxy-3,4,6-trimethoxydibenzofuran)

PDB for NP0035534 (1,2-methylenedioxy-3,4,6-trimethoxydibenzofuran)

3D PDB for NP0035534 (1,2-methylenedioxy-3,4,6-trimethoxydibenzofuran)

SMILES for NP0035534 (1,2-methylenedioxy-3,4,6-trimethoxydibenzofuran)

INCHI for NP0035534 (1,2-methylenedioxy-3,4,6-trimethoxydibenzofuran)

Structure for NP0035534 (1,2-methylenedioxy-3,4,6-trimethoxydibenzofuran)

3D Structure for NP0035534 (1,2-methylenedioxy-3,4,6-trimethoxydibenzofuran)