NP-MRD: Showing NP-Card for 2,5-dimethoxy-4-hydroxy-[2'',3'':7,8]-furanoflavanone (NP0028316)

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Record Information

Version

2.0

Created at

2021-06-19 20:14:26 UTC

Updated at

2021-06-29 23:55:01 UTC

NP-MRD ID

NP0028316

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,5-dimethoxy-4-hydroxy-[2'',3'':7,8]-furanoflavanone

Provided By

JEOL Database JEOL Logo

Description

2,5-dimethoxy-4-hydroxy-[2'',3'':7,8]-furanoflavanone is found in Millettia erythrocalyx. 2,5-dimethoxy-4-hydroxy-[2'',3'':7,8]-furanoflavanone was first documented in 2002 (Sritularak, B., et al.). Based on a literature review very few articles have been published on 3,4-Dihydro-2beta,5-dimethoxy-2-phenyl-2H-furo[2,3-h]-1-benzopyran-4beta-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122143D          

 42 45  0  0  0  0            999 V2000
   -0.7578   -5.4796    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -4.1177    0.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -3.7119   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -4.5847   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -4.0198   -2.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -4.7026   -3.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -3.7941   -4.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047   -2.5340   -4.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -2.6716   -3.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -1.7995   -2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -2.3301   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -1.3836    0.3580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4895   -1.9070    1.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -0.0658   -0.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9044    0.4737   -1.2445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5224    1.6909   -1.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    2.2334   -2.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    0.8528   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    0.3345   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799    0.6934   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    1.5858    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094    2.1280    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    1.7692    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -0.4671   -2.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -6.1502    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -5.7298    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -5.6142    2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -5.6474   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0074   -1.6232   -5.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684   -1.2198    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718   -2.8435    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    0.6496    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770   -0.2172   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    3.1571   -3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    1.5486   -3.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    2.4823   -2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -0.3524   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    0.2774   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457    1.8656    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    2.8360    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    2.2249    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
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 19 20  1  0  0  0  0
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  4 28  1  0  0  0  0
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  1 27  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -0.7578   -5.4796    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -4.1177    0.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -3.7119   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -4.5847   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -4.0198   -2.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -4.7026   -3.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -3.7941   -4.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047   -2.5340   -4.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -2.6716   -3.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -1.7995   -2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -2.3301   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -1.3836    0.3580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4895   -1.9070    1.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -0.0658   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    0.4737   -1.2445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5224    1.6909   -1.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    2.2334   -2.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    0.8528   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    0.3345   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799    0.6934   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    1.5858    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094    2.1280    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    1.7692    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -0.4671   -2.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -6.1502    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -5.7298    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -5.6142    2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -5.6474   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160   -4.1917   -5.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074   -1.6232   -5.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684   -1.2198    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718   -2.8435    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    0.6496    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770   -0.2172   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    3.1571   -3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    1.5486   -3.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    2.4823   -2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -0.3524   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    0.2774   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457    1.8656    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    2.8360    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    2.2249    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  1  0
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 18 19  2  0
 11 12  1  0
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 12 14  1  0
 20 21  2  0
 14 15  1  0
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 15 24  1  0
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  5  9  2  0
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  3  2  1  0
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  4  3  2  0
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  3 11  1  0
 16 17  1  0
  4 28  1  0
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  8 30  1  0
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  1 25  1  0
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 17 35  1  0
 17 36  1  0
 17 37  1  0
M  END


  Mrv1652306192122143D          

 42 45  0  0  0  0            999 V2000
   -0.7578   -5.4796    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -4.1177    0.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -3.7119   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -4.5847   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -4.0198   -2.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -4.7026   -3.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -3.7941   -4.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047   -2.5340   -4.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -2.6716   -3.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -1.7995   -2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -2.3301   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -1.3836    0.3580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4895   -1.9070    1.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -0.0658   -0.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9044    0.4737   -1.2445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5224    1.6909   -1.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    2.2334   -2.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    0.8528   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    0.3345   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799    0.6934   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    1.5858    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094    2.1280    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    1.7692    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -0.4671   -2.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -6.1502    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8770   -0.2172   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    3.1571   -3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    1.5486   -3.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    2.4823   -2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -0.3524   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8457    1.8656    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    2.8360    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    2.2249    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  2  0  0  0  0
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 10 24  1  0  0  0  0
 18 19  2  0  0  0  0
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  3 11  1  0  0  0  0
 16 17  1  0  0  0  0
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 19 38  1  0  0  0  0
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 23 42  1  0  0  0  0
 13 32  1  0  0  0  0
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  1 27  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C2=C(O[C@](OC([H])([H])[H])(C3=C([H])C([H])=C([H])C([H])=C3[H])C1([H])[H])C1=C(OC([H])=C1[H])C([H])=C2OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O5/c1-21-16-10-15-13(8-9-23-15)18-17(16)14(20)11-19(22-2,24-18)12-6-4-3-5-7-12/h3-10,14,20H,11H2,1-2H3/t14-,19+/m1/s1

> <INCHI_KEY>
JJNUOQQTGRIGHV-KUHUBIRLSA-N

> <FORMULA>
C19H18O5

> <MOLECULAR_WEIGHT>
326.348

> <EXACT_MASS>
326.11542368

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.18401529048835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R,12S)-8,12-dimethoxy-12-phenyl-5,13-dioxatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-10-ol

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.4459048150000005

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.627777788574402

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7945020231757156

> <JCHEM_POLAR_SURFACE_AREA>
61.06

> <JCHEM_REFRACTIVITY>
87.29570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,12S)-8,12-dimethoxy-12-phenyl-5,13-dioxatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-10-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -0.7578   -5.4796    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -4.1177    0.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -3.7119   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -4.5847   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -4.0198   -2.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -4.7026   -3.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -3.7941   -4.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047   -2.5340   -4.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -2.6716   -3.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -1.7995   -2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -2.3301   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -1.3836    0.3580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4895   -1.9070    1.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -0.0658   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    0.4737   -1.2445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5224    1.6909   -1.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    2.2334   -2.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    0.8528   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    0.3345   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799    0.6934   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    1.5858    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094    2.1280    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    1.7692    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -0.4671   -2.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -6.1502    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -5.7298    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -5.6142    2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -5.6474   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160   -4.1917   -5.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074   -1.6232   -5.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684   -1.2198    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718   -2.8435    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    0.6496    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770   -0.2172   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    3.1571   -3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    1.5486   -3.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    2.4823   -2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -0.3524   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    0.2774   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457    1.8656    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    2.8360    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    2.2249    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  1  0
 10 11  2  0
 10 24  1  0
 18 19  2  0
 11 12  1  0
 19 20  1  0
 12 14  1  0
 20 21  2  0
 14 15  1  0
 21 22  1  0
 15 24  1  0
 22 23  2  0
 23 18  1  0
 15 18  1  0
  5  9  2  0
 12 13  1  0
  5  4  1  0
  3  2  1  0
  2  1  1  0
  4  3  2  0
 15 16  1  6
  3 11  1  0
 16 17  1  0
  4 28  1  0
 12 31  1  1
 14 33  1  0
 14 34  1  0
  8 30  1  0
  7 29  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 13 32  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.758  -5.480   1.122  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.025  -4.118   0.802  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.789  -3.712  -0.493  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.392  -4.585  -1.514  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.180  -4.020  -2.768  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.208  -4.703  -3.881  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.315  -3.794  -4.885  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.005  -2.534  -4.430  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.324  -2.672  -3.053  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.712  -1.800  -2.019  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.982  -2.330  -0.739  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.417  -1.384   0.358  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.490  -1.907   1.145  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.901  -0.066  -0.215  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.904   0.474  -1.244  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.522   1.691  -1.732  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.913   2.233  -2.895  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.448   0.853  -0.613  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.666   0.335  -1.086  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.880   0.693  -0.494  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.901   1.586   0.574  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.709   2.128   1.046  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.496   1.769   0.456  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.789  -0.467  -2.327  0.00  0.00           O+0
HETATM   25  H   UNK     0      -1.428  -6.150   0.574  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.293  -5.730   0.942  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.954  -5.614   2.190  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.247  -5.647  -1.380  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.616  -4.192  -5.844  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.007  -1.623  -5.012  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.568  -1.220   1.032  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.272  -2.844   1.312  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.109   0.650   0.591  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.877  -0.217  -0.702  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.440   3.157  -3.150  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.007   1.549  -3.743  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.138   2.482  -2.724  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.691  -0.352  -1.929  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.811   0.277  -0.872  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.846   1.866   1.032  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.723   2.836   1.871  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.420   2.225   0.828  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   11                                                  
CONECT    4    5    3   28                                                  
CONECT    5    6    9    4                                                  
CONECT    6    7    5                                                       
CONECT    7    8    6   29                                                  
CONECT    8    9    7   30                                                  
CONECT    9   10    8    5                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12    3                                                  
CONECT   12   11   14   13   31                                             
CONECT   13   12   32                                                       
CONECT   14   12   15   33   34                                             
CONECT   15   14   24   18   16                                             
CONECT   16   15   17                                                       
CONECT   17   16   35   36   37                                             
CONECT   18   19   23   15                                                  
CONECT   19   18   20   38                                                  
CONECT   20   19   21   39                                                  
CONECT   21   20   22   40                                                  
CONECT   22   21   23   41                                                  
CONECT   23   22   18   42                                                  
CONECT   24   10   15                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    4                                                            
CONECT   29    7                                                            
CONECT   30    8                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   14                                                            
CONECT   35   17                                                            
CONECT   36   17                                                            
CONECT   37   17                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

RDKit          3D

42 45  0  0  0  0  0  0  0  0999 V2000
   -0.7578   -5.4796    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -4.1177    0.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -3.7119   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -4.5847   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -4.0198   -2.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -4.7026   -3.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -3.7941   -4.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047   -2.5340   -4.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -2.6716   -3.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -1.7995   -2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -2.3301   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -1.3836    0.3580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4895   -1.9070    1.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -0.0658   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    0.4737   -1.2445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5224    1.6909   -1.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    2.2334   -2.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    0.8528   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    0.3345   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799    0.6934   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    1.5858    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094    2.1280    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    1.7692    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -0.4671   -2.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -6.1502    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -5.7298    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -5.6142    2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -5.6474   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160   -4.1917   -5.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074   -1.6232   -5.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684   -1.2198    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718   -2.8435    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    0.6496    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770   -0.2172   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    3.1571   -3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    1.5486   -3.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    2.4823   -2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -0.3524   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    0.2774   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457    1.8656    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    2.8360    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    2.2249    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  1  0
 10 11  2  0
 10 24  1  0
 18 19  2  0
 11 12  1  0
 19 20  1  0
 12 14  1  0
 20 21  2  0
 14 15  1  0
 21 22  1  0
 15 24  1  0
 22 23  2  0
 23 18  1  0
 15 18  1  0
  5  9  2  0
 12 13  1  0
  5  4  1  0
  3  2  1  0
  2  1  1  0
  4  3  2  0
 15 16  1  6
  3 11  1  0
 16 17  1  0
  4 28  1  0
 12 31  1  1
 14 33  1  0
 14 34  1  0
  8 30  1  0
  7 29  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 13 32  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
3,4-Dihydro-2b,5-dimethoxy-2-phenyl-2H-furo[2,3-H]-1-benzopyran-4b-ol	Generator
3,4-Dihydro-2β,5-dimethoxy-2-phenyl-2H-furo[2,3-H]-1-benzopyran-4β-ol	Generator

Chemical Formula

C₁₉H₁₈O₅

Average Mass

326.3480 Da

Monoisotopic Mass

326.11542 Da

IUPAC Name

(10R,12S)-8,12-dimethoxy-12-phenyl-5,13-dioxatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-10-ol

Traditional Name

(10R,12S)-8,12-dimethoxy-12-phenyl-5,13-dioxatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-10-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C2=C(O[C@](OC([H])([H])[H])(C3=C([H])C([H])=C([H])C([H])=C3[H])C1([H])[H])C1=C(OC([H])=C1[H])C([H])=C2OC([H])([H])[H]

InChI Identifier

InChI=1S/C19H18O5/c1-21-16-10-15-13(8-9-23-15)18-17(16)14(20)11-19(22-2,24-18)12-6-4-3-5-7-12/h3-10,14,20H,11H2,1-2H3/t14-,19+/m1/s1

InChI Key

JJNUOQQTGRIGHV-KUHUBIRLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Millettia erythrocalyx	JEOL database	Sritularak, B., et al, Phytochemistry 61, 943 (2002)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoflavonoids and dihydrofuranoflavonoids. These are flavonoids possessing a furan (or dihydrofuran) ring fused to the benzopyran moiety of the flavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Furanoflavonoids and dihydrofuranoflavonoids

Direct Parent

Furanoflavonoids and dihydrofuranoflavonoids

Alternative Parents

Substituents

Furanoflavonoid or dihydroflavonoid
2-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
4-hydroxyflavonoid
Flavan-4-ol
Hydroxyflavonoid
Flavan
Chromane
Benzopyran
1-benzopyran
Benzylether
Benzofuran
Anisole
Alkyl aryl ether
Ketal
Benzenoid
Monocyclic benzene moiety
Furan
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Ether
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.76	ALOGPS
logP	3.45	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	61.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	87.3 m³·mol⁻¹	ChemAxon
Polarizability	34.18 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

4475834

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5316864

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sritularak, B., et al. (2002). Sritularak, B., et al, Phytochemistry 61, 943 (2002). Phytochem..

Showing NP-Card for 2,5-dimethoxy-4-hydroxy-[2'',3'':7,8]-furanoflavanone (NP0028316)

MOL for NP0028316 (2,5-dimethoxy-4-hydroxy-[2'',3'':7,8]-furanoflavanone)

3D MOL for NP0028316 (2,5-dimethoxy-4-hydroxy-[2'',3'':7,8]-furanoflavanone)

3D SDF for NP0028316 (2,5-dimethoxy-4-hydroxy-[2'',3'':7,8]-furanoflavanone)

3D-SDF for NP0028316 (2,5-dimethoxy-4-hydroxy-[2'',3'':7,8]-furanoflavanone)

PDB for NP0028316 (2,5-dimethoxy-4-hydroxy-[2'',3'':7,8]-furanoflavanone)

3D PDB for NP0028316 (2,5-dimethoxy-4-hydroxy-[2'',3'':7,8]-furanoflavanone)

SMILES for NP0028316 (2,5-dimethoxy-4-hydroxy-[2'',3'':7,8]-furanoflavanone)

INCHI for NP0028316 (2,5-dimethoxy-4-hydroxy-[2'',3'':7,8]-furanoflavanone)

Structure for NP0028316 (2,5-dimethoxy-4-hydroxy-[2'',3'':7,8]-furanoflavanone)

3D Structure for NP0028316 (2,5-dimethoxy-4-hydroxy-[2'',3'':7,8]-furanoflavanone)