NP-MRD: Showing NP-Card for (3r,3ar)-3-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxy-4-(2-oxopropylidene)-3h,3ah-furo[3,4-c]oxepin-1-one (NP0290455)

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Record Information

Version

2.0

Created at

2022-09-09 21:08:40 UTC

Updated at

2022-09-09 21:08:40 UTC

NP-MRD ID

NP0290455

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,3ar)-3-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxy-4-(2-oxopropylidene)-3h,3ah-furo[3,4-c]oxepin-1-one

Description

(3R,3aR)-3-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxy-4-(2-oxopropylidene)-1H,3H,3aH,4H-furo[3,4-c]oxepin-1-one belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. (3r,3ar)-3-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxy-4-(2-oxopropylidene)-3h,3ah-furo[3,4-c]oxepin-1-one is found in Davallia mariesii. Based on a literature review very few articles have been published on (3R,3aR)-3-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxy-4-(2-oxopropylidene)-1H,3H,3aH,4H-furo[3,4-c]oxepin-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092223082D          

 34 37  0  0  1  0            999 V2000
    3.5902    2.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621    1.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774    0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8149    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274    0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0524    0.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8149   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274   -0.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -1.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -1.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.4619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6680    1.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582    2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    3.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651    2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    3.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.2070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
  7 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 33  1  0  0  0  0
 25 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 21  1  6  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -1.2857   -2.7870    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -2.7262    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565   -3.7711    0.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -1.6999   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -0.5833   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601   -0.2805   -0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    0.1994   -2.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    0.4022   -1.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593    0.3220   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112   -0.0323    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713    0.0016    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -0.4476    2.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445   -0.9388    3.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908   -1.3792    4.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2825   -0.9720    2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5198   -1.4531    2.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1227   -0.5362    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135    0.5147   -3.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    0.4082   -3.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    0.3585   -5.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    0.3473   -2.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    0.2717   -3.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -0.0997   -4.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    0.6938   -2.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    0.0720   -1.1904 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6443    0.8159   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    1.0497   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039    1.7382    1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    2.2047    2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251    2.8957    3.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957    1.9717    2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198    2.4298    3.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6292    0.3682   -1.4136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5513   -2.5625    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -3.8389    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -2.1954   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771   -1.8733   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    0.7576   -2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204    0.6208   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217    0.4174    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212   -0.4182    3.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2954   -1.7314    4.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2805   -1.4816    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9603   -0.5803    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668    0.8782   -3.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406    1.2179   -5.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894   -0.9501   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260    0.6936   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789    1.9241    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    3.0434    3.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696    2.9245    3.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    1.1102    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    1.4046   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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  5  6  1  0
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 34 25  1  0
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 34  5  1  0
 33 26  1  0
 17 10  1  0
 22 21  1  0
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  8 39  1  0
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 11 41  1  0
 12 42  1  0
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 20 47  1  0
 34 54  1  1
 25 48  1  1
 27 49  1  0
 28 50  1  0
 30 51  1  0
 32 52  1  0
 33 53  1  0
M  END


  Mrv1652309092223082D          

 34 37  0  0  1  0            999 V2000
    3.5902    2.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621    1.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774    0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8149    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274    0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0524    0.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8149   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274   -0.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -1.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -1.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.4619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6680    1.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582    2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    3.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651    2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    3.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.2070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 10 17  1  0  0  0  0
  7 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 34 21  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0290455

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C=C1OC(C=CC2=CC=C(O)C(O)=C2)=CC(O)=C2[C@@H]1[C@@H](OC2=O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H20O9/c1-12(26)8-21-23-22(25(32)34-24(23)14-4-7-17(28)19(30)10-14)20(31)11-15(33-21)5-2-13-3-6-16(27)18(29)9-13/h2-11,23-24,27-31H,1H3/t23-,24+/m1/s1

> <INCHI_KEY>
ZHEIBRWXIBOUFZ-RPWUZVMVSA-N

> <FORMULA>
C25H20O9

> <MOLECULAR_WEIGHT>
464.426

> <EXACT_MASS>
464.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
46.491447206821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,3aR)-3-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxy-4-(2-oxopropylidene)-1H,3H,3aH,4H-furo[3,4-c]oxepin-1-one

> <JCHEM_LOGP>
2.2972728203333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.805155606243213

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.08285421494165

> <JCHEM_PKA_STRONGEST_BASIC>
-5.281955623762839

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
125.50349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aR)-3-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxy-4-(2-oxopropylidene)-3H,3aH-furo[3,4-c]oxepin-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       6.702   5.397   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.044   3.895   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.516   3.442   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.916   2.848   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   1.347   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.760   1.004   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.428  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.968  -0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.738   0.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.278   0.950   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.048   2.284   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.588   2.284   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.358   0.950   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.898   0.950   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.588  -0.384   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.358  -1.717   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.048  -0.384   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.760  -1.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258  -2.114   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.916  -3.615   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.054  -1.154   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.590  -1.629   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.114  -3.094   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.684  -0.384   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.590   0.862   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.114   2.327   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.607   2.647   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.131   4.112   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.162   5.256   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.686   6.721   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.668   4.936   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.699   6.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.144   3.471   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.054   0.386   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10                                                       
CONECT   18    7   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   34                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26                                                       
CONECT   34   25    5   21                                                  
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₀O₉

Average Mass

464.4260 Da

Monoisotopic Mass

464.11073 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)C=C1OC(C=CC2=CC=C(O)C(O)=C2)=CC(O)=C2[C@@H]1[C@@H](OC2=O)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C25H20O9/c1-12(26)8-21-23-22(25(32)34-24(23)14-4-7-17(28)19(30)10-14)20(31)11-15(33-21)5-2-13-3-6-16(27)18(29)9-13/h2-11,23-24,27-31H,1H3/t23-,24+/m1/s1

InChI Key

ZHEIBRWXIBOUFZ-RPWUZVMVSA-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
Davallia mariesii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Styrene
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Gamma butyrolactone
Monocyclic benzene moiety
Vinylogous ester
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Enone
Acryloyl-group
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Enol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

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

162866331

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,3ar)-3-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxy-4-(2-oxopropylidene)-3h,3ah-furo[3,4-c]oxepin-1-one (NP0290455)

MOL for NP0290455 ((3r,3ar)-3-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxy-4-(2-oxopropylidene)-3h,3ah-furo[3,4-c]oxepin-1-one)

3D MOL for NP0290455 ((3r,3ar)-3-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxy-4-(2-oxopropylidene)-3h,3ah-furo[3,4-c]oxepin-1-one)

3D SDF for NP0290455 ((3r,3ar)-3-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxy-4-(2-oxopropylidene)-3h,3ah-furo[3,4-c]oxepin-1-one)

3D-SDF for NP0290455 ((3r,3ar)-3-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxy-4-(2-oxopropylidene)-3h,3ah-furo[3,4-c]oxepin-1-one)

PDB for NP0290455 ((3r,3ar)-3-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxy-4-(2-oxopropylidene)-3h,3ah-furo[3,4-c]oxepin-1-one)

3D PDB for NP0290455 ((3r,3ar)-3-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxy-4-(2-oxopropylidene)-3h,3ah-furo[3,4-c]oxepin-1-one)

SMILES for NP0290455 ((3r,3ar)-3-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxy-4-(2-oxopropylidene)-3h,3ah-furo[3,4-c]oxepin-1-one)

INCHI for NP0290455 ((3r,3ar)-3-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxy-4-(2-oxopropylidene)-3h,3ah-furo[3,4-c]oxepin-1-one)

Structure for NP0290455 ((3r,3ar)-3-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxy-4-(2-oxopropylidene)-3h,3ah-furo[3,4-c]oxepin-1-one)

3D Structure for NP0290455 ((3r,3ar)-3-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxy-4-(2-oxopropylidene)-3h,3ah-furo[3,4-c]oxepin-1-one)