NP-MRD: Showing NP-Card for (3r,3as,8r,8as)-3,8-bis(4-hydroxy-3-methoxyphenyl)-1h,3h,3ah,8h,8ah-indeno[1,2-c]furan-5,7-diol (NP0188278)

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Record Information

Version

2.0

Created at

2022-09-04 04:35:15 UTC

Updated at

2022-09-04 04:35:15 UTC

NP-MRD ID

NP0188278

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,3as,8r,8as)-3,8-bis(4-hydroxy-3-methoxyphenyl)-1h,3h,3ah,8h,8ah-indeno[1,2-c]furan-5,7-diol

Description

Gnetifolin F belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. (3r,3as,8r,8as)-3,8-bis(4-hydroxy-3-methoxyphenyl)-1h,3h,3ah,8h,8ah-indeno[1,2-c]furan-5,7-diol is found in Gnetum klossii and Gnetum parvifolium. Based on a literature review very few articles have been published on Gnetifolin F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042206352D          

 32 36  0  0  1  0            999 V2000
    1.5068   -3.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -2.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -2.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -0.2892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6774    0.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.9883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3427    0.2088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5179    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -0.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    1.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    1.4863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9716    2.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    2.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817    3.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    3.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204    4.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941    2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904   -1.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -2.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517   -2.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354   -3.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 20 28  1  0  0  0  0
  5 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

     RDKit          3D

 56 60  0  0  0  0  0  0  0  0999 V2000
    6.0841   -2.0772   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312   -1.6624    0.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130   -1.2143    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554   -1.1207    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -0.6701    1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017   -0.5462    0.5950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8531   -1.6459   -0.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -1.1541   -1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    0.2186   -1.2723 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0261    0.6863   -0.2152 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2130    1.7521    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547    2.8539    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573    3.7553    1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383    4.8356    2.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    3.5030    1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    2.3959    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411    2.2421    0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318    1.5162    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390    0.2555   -0.4968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4709    0.1013   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    0.9167   -2.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610    0.7214   -2.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535   -0.2747   -2.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0491   -0.4556   -3.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327   -1.0848   -1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327   -2.1032   -1.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951   -2.9297   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595   -0.8946   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -0.3123    2.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -0.3897    3.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572   -0.8474    2.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918   -0.9305    3.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1752   -3.2020   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359   -1.6749   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531   -1.7656   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.3996   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -0.5485    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100   -1.0044   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -1.8171   -2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025    0.8769   -2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    1.0812   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    3.0112    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    5.7283    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    4.2180    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039    1.5856    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -0.6256    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    1.7310   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    1.3522   -3.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6599   -1.1944   -3.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165   -2.3600    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8322   -3.7351    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1094   -3.4026   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546   -1.5792   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960    0.0431    3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -0.0991    4.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960   -0.6597    4.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 31  3  1  0
 10  6  1  0
 18 11  1  0
 28 20  1  0
 19  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
 29 54  1  0
 30 55  1  0
 32 56  1  0
  6 37  1  1
  8 38  1  0
  8 39  1  0
  9 40  1  6
 10 41  1  6
 12 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
 19 46  1  1
 21 47  1  0
 22 48  1  0
 24 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
M  END


  Mrv1652309042206352D          

 32 36  0  0  1  0            999 V2000
    1.5068   -3.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -2.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -2.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -0.2892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6774    0.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.9883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3427    0.2088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5179    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -0.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    1.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    1.4863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9716    2.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    2.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817    3.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    3.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204    4.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941    2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904   -1.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -2.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517   -2.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354   -3.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 20 28  1  0  0  0  0
  5 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0188278

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)[C@@H]1OC[C@@H]2[C@H]1C1=CC(O)=CC(O)=C1[C@H]2C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O7/c1-30-20-7-12(3-5-17(20)27)22-16-11-32-25(13-4-6-18(28)21(8-13)31-2)23(16)15-9-14(26)10-19(29)24(15)22/h3-10,16,22-23,25-29H,11H2,1-2H3/t16-,22-,23+,25-/m0/s1

> <INCHI_KEY>
DWJZQZKBYPWGQS-SBGYWMCSSA-N

> <FORMULA>
C25H24O7

> <MOLECULAR_WEIGHT>
436.46

> <EXACT_MASS>
436.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.09907828487563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,3aS,8R,8aS)-3,8-bis(4-hydroxy-3-methoxyphenyl)-1H,3H,3aH,8H,8aH-indeno[1,2-c]furan-5,7-diol

> <JCHEM_LOGP>
3.674682786999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.776826611544202

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.230381034102974

> <JCHEM_PKA_STRONGEST_BASIC>
-4.039848170941523

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
118.0061

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aS,8R,8aS)-3,8-bis(4-hydroxy-3-methoxyphenyl)-1H,3H,3aH,8H,8aH-indeno[1,2-c]furan-5,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.813  -6.646   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.843  -5.106   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.192  -4.363   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.222  -2.823   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.571  -2.079   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.601  -0.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.864   0.341   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.417   1.814   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.878   1.845   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.373   0.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.833   0.420   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.781  -0.704   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.281  -0.354   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.772  -1.478   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.166   1.120   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.887   2.244   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.440   3.717   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.387   1.894   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.650   2.774   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.680   4.314   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.362   5.110   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.392   6.650   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.741   7.393   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.771   8.933   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.059   6.597   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.408   7.341   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.726   6.545   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.029   5.058   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.889  -2.876   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.858  -4.415   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.510  -5.159   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.479  -6.699   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9    6   11                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18    9   20                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   20                                                       
CONECT   29    5   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    3   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₄O₇

Average Mass

436.4600 Da

Monoisotopic Mass

436.15220 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)[C@@H]1OC[C@@H]2[C@H]1C1=CC(O)=CC(O)=C1[C@H]2C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C25H24O7/c1-30-20-7-12(3-5-17(20)27)22-16-11-32-25(13-4-6-18(28)21(8-13)31-2)23(16)15-9-14(26)10-19(29)24(15)22/h3-10,16,22-23,25-29H,11H2,1-2H3/t16-,22-,23+,25-/m0/s1

InChI Key

DWJZQZKBYPWGQS-SBGYWMCSSA-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

Species Name	Source	Reference
Gnetum klossii	LOTUS Database	35616633
Gnetum parvifolium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Indane
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Oxolane
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015773

Chemspider ID

10258154

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21629611

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,3as,8r,8as)-3,8-bis(4-hydroxy-3-methoxyphenyl)-1h,3h,3ah,8h,8ah-indeno[1,2-c]furan-5,7-diol (NP0188278)

MOL for NP0188278 ((3r,3as,8r,8as)-3,8-bis(4-hydroxy-3-methoxyphenyl)-1h,3h,3ah,8h,8ah-indeno[1,2-c]furan-5,7-diol)

3D MOL for NP0188278 ((3r,3as,8r,8as)-3,8-bis(4-hydroxy-3-methoxyphenyl)-1h,3h,3ah,8h,8ah-indeno[1,2-c]furan-5,7-diol)

3D SDF for NP0188278 ((3r,3as,8r,8as)-3,8-bis(4-hydroxy-3-methoxyphenyl)-1h,3h,3ah,8h,8ah-indeno[1,2-c]furan-5,7-diol)

3D-SDF for NP0188278 ((3r,3as,8r,8as)-3,8-bis(4-hydroxy-3-methoxyphenyl)-1h,3h,3ah,8h,8ah-indeno[1,2-c]furan-5,7-diol)

PDB for NP0188278 ((3r,3as,8r,8as)-3,8-bis(4-hydroxy-3-methoxyphenyl)-1h,3h,3ah,8h,8ah-indeno[1,2-c]furan-5,7-diol)

3D PDB for NP0188278 ((3r,3as,8r,8as)-3,8-bis(4-hydroxy-3-methoxyphenyl)-1h,3h,3ah,8h,8ah-indeno[1,2-c]furan-5,7-diol)

SMILES for NP0188278 ((3r,3as,8r,8as)-3,8-bis(4-hydroxy-3-methoxyphenyl)-1h,3h,3ah,8h,8ah-indeno[1,2-c]furan-5,7-diol)

INCHI for NP0188278 ((3r,3as,8r,8as)-3,8-bis(4-hydroxy-3-methoxyphenyl)-1h,3h,3ah,8h,8ah-indeno[1,2-c]furan-5,7-diol)

Structure for NP0188278 ((3r,3as,8r,8as)-3,8-bis(4-hydroxy-3-methoxyphenyl)-1h,3h,3ah,8h,8ah-indeno[1,2-c]furan-5,7-diol)

3D Structure for NP0188278 ((3r,3as,8r,8as)-3,8-bis(4-hydroxy-3-methoxyphenyl)-1h,3h,3ah,8h,8ah-indeno[1,2-c]furan-5,7-diol)