NP-MRD: Showing NP-Card for (2S)-(2'',3'':7,8)-furanoflavanone (NP0040016)

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Record Information

Version

1.0

Created at

2021-06-20 22:17:08 UTC

Updated at

2021-06-30 00:13:40 UTC

NP-MRD ID

NP0040016

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2S)-(2'',3'':7,8)-furanoflavanone

Provided By

JEOL Database JEOL Logo

Description

(12S)-12-phenyl-5,13-dioxatricyclo[7.4.0.0²,⁶]Trideca-1(9),2(6),3,7-tetraen-10-one 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. (2S)-(2'',3'':7,8)-furanoflavanone is found in Pongamia pinnata. It was first documented in 2010 (Minakami, T., et al.). Based on a literature review very few articles have been published on (12S)-12-phenyl-5,13-dioxatricyclo[7.4.0.0²,⁶]Trideca-1(9),2(6),3,7-tetraen-10-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100173D          

 32 35  0  0  0  0            999 V2000
   -4.2777   -0.0553    0.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861    0.3319    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463   -0.3612   -0.6029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9547   -0.1699   -0.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1520   -0.8755   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -2.1516   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989   -2.8235   -2.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -2.2318   -3.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -0.9684   -3.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -0.2948   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    1.2267   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    1.9444    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    1.5537    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363    2.3072    2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    3.4870    2.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    3.8617    2.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    4.9761    2.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021    4.9749    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    3.8715    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    3.1391    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -1.4256   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781    0.0768   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -0.5758    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -2.6344   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085   -3.8102   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -2.7555   -4.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144   -0.5062   -4.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    0.6913   -2.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102    1.9815    2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    4.0881    3.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    5.8097    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    3.6178    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0
 20 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  2  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 13 12  1  0  0  0  0
 13  2  1  0  0  0  0
  5  6  2  0  0  0  0
 12 11  1  0  0  0  0
  6  7  1  0  0  0  0
 11  4  1  0  0  0  0
  7  8  2  0  0  0  0
  4  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  2  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  4  5  1  0  0  0  0
 16 20  1  0  0  0  0
  2  1  2  0  0  0  0
 15 30  1  0  0  0  0
 14 29  1  0  0  0  0
  4 23  1  1  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
 19 32  1  0  0  0  0
 18 31  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END

     RDKit          3D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -4.2777   -0.0553    0.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861    0.3319    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463   -0.3612   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547   -0.1699   -0.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1520   -0.8755   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -2.1516   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989   -2.8235   -2.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -2.2318   -3.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -0.9684   -3.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -0.2948   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    1.2267   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    1.9444    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    1.5537    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363    2.3072    2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    3.4870    2.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    3.8617    2.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    4.9761    2.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021    4.9749    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    3.8715    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    3.1391    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -1.4256   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781    0.0768   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -0.5758    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -2.6344   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085   -3.8102   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -2.7555   -4.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144   -0.5062   -4.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    0.6913   -2.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102    1.9815    2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    4.0881    3.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    5.8097    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    3.6178    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
 20 12  2  0
 13 14  2  0
 14 15  1  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  1  0
 13 12  1  0
 13  2  1  0
  5  6  2  0
 12 11  1  0
  6  7  1  0
 11  4  1  0
  7  8  2  0
  4  3  1  0
  8  9  1  0
  3  2  1  0
  9 10  2  0
 10  5  1  0
  4  5  1  0
 16 20  1  0
  2  1  2  0
 15 30  1  0
 14 29  1  0
  4 23  1  1
  3 21  1  0
  3 22  1  0
 19 32  1  0
 18 31  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
M  END


  Mrv1652306212100173D          

 32 35  0  0  0  0            999 V2000
   -4.2777   -0.0553    0.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861    0.3319    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463   -0.3612   -0.6029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9547   -0.1699   -0.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1520   -0.8755   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -2.1516   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989   -2.8235   -2.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -2.2318   -3.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -0.9684   -3.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -0.2948   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    1.2267   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    1.9444    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    1.5537    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363    2.3072    2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    3.4870    2.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    3.8617    2.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    4.9761    2.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021    4.9749    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    3.8715    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    3.1391    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -1.4256   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781    0.0768   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -0.5758    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -2.6344   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085   -3.8102   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -2.7555   -4.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144   -0.5062   -4.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    0.6913   -2.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102    1.9815    2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    4.0881    3.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    5.8097    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    3.6178    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0
 20 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  2  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 13 12  1  0  0  0  0
 13  2  1  0  0  0  0
  5  6  2  0  0  0  0
 12 11  1  0  0  0  0
  6  7  1  0  0  0  0
 11  4  1  0  0  0  0
  7  8  2  0  0  0  0
  4  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  2  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  4  5  1  0  0  0  0
 16 20  1  0  0  0  0
  2  1  2  0  0  0  0
 15 30  1  0  0  0  0
 14 29  1  0  0  0  0
  4 23  1  1  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
 19 32  1  0  0  0  0
 18 31  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040016

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=C3O[C@]([H])(C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])C(=O)C3=C([H])C([H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O3/c18-14-10-16(11-4-2-1-3-5-11)20-17-12(14)6-7-15-13(17)8-9-19-15/h1-9,16H,10H2/t16-/m0/s1

> <INCHI_KEY>
PPGMLSPWCLBPLS-INIZCTEOSA-N

> <FORMULA>
C17H12O3

> <MOLECULAR_WEIGHT>
264.28

> <EXACT_MASS>
264.078644246

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.235446597907213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.2549274159999992

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.14203618203124

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8674241414221675

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
74.18820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -4.2777   -0.0553    0.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861    0.3319    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463   -0.3612   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547   -0.1699   -0.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1520   -0.8755   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -2.1516   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989   -2.8235   -2.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -2.2318   -3.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -0.9684   -3.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -0.2948   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    1.2267   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    1.9444    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    1.5537    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363    2.3072    2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    3.4870    2.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    3.8617    2.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    4.9761    2.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021    4.9749    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    3.8715    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    3.1391    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -1.4256   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781    0.0768   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -0.5758    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -2.6344   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085   -3.8102   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -2.7555   -4.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144   -0.5062   -4.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    0.6913   -2.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102    1.9815    2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    4.0881    3.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    5.8097    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    3.6178    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
 20 12  2  0
 13 14  2  0
 14 15  1  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  1  0
 13 12  1  0
 13  2  1  0
  5  6  2  0
 12 11  1  0
  6  7  1  0
 11  4  1  0
  7  8  2  0
  4  3  1  0
  8  9  1  0
  3  2  1  0
  9 10  2  0
 10  5  1  0
  4  5  1  0
 16 20  1  0
  2  1  2  0
 15 30  1  0
 14 29  1  0
  4 23  1  1
  3 21  1  0
  3 22  1  0
 19 32  1  0
 18 31  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  O   UNK     0      -4.278  -0.055   0.910  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.186   0.332   0.506  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.446  -0.361  -0.603  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.955  -0.170  -0.370  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.152  -0.876  -1.448  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.380  -2.152  -1.204  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.099  -2.824  -2.194  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.292  -2.232  -3.440  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.765  -0.968  -3.699  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.045  -0.295  -2.711  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.617   1.227  -0.380  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.306   1.944   0.567  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.562   1.554   1.058  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.236   2.307   2.028  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.680   3.487   2.533  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.442   3.862   2.014  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.744   4.976   2.368  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.402   4.975   1.638  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.453   3.872   0.818  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.743   3.139   1.053  0.00  0.00           C+0
HETATM   21  H   UNK     0      -2.706  -1.426  -0.592  0.00  0.00           H+0
HETATM   22  H   UNK     0      -2.778   0.077  -1.552  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.655  -0.576   0.607  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.238  -2.634  -0.239  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.508  -3.810  -1.993  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.852  -2.756  -4.210  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.914  -0.506  -4.672  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.359   0.691  -2.932  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.210   1.982   2.392  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.184   4.088   3.281  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.067   5.810   1.813  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.250   3.618   0.133  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   13    3    1                                                  
CONECT    3    4    2   21   22                                             
CONECT    4   11    3    5   23                                             
CONECT    5    6   10    4                                                  
CONECT    6    5    7   24                                                  
CONECT    7    6    8   25                                                  
CONECT    8    7    9   26                                                  
CONECT    9    8   10   27                                                  
CONECT   10    9    5   28                                                  
CONECT   11   12    4                                                       
CONECT   12   20   13   11                                                  
CONECT   13   14   12    2                                                  
CONECT   14   13   15   29                                                  
CONECT   15   16   14   30                                                  
CONECT   16   15   17   20                                                  
CONECT   17   18   16                                                       
CONECT   18   19   17   31                                                  
CONECT   19   20   18   32                                                  
CONECT   20   12   19   16                                                  
CONECT   21    3                                                            
CONECT   22    3                                                            
CONECT   23    4                                                            
CONECT   24    6                                                            
CONECT   25    7                                                            
CONECT   26    8                                                            
CONECT   27    9                                                            
CONECT   28   10                                                            
CONECT   29   14                                                            
CONECT   30   15                                                            
CONECT   31   18                                                            
CONECT   32   19                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

RDKit          3D

32 35  0  0  0  0  0  0  0  0999 V2000
   -4.2777   -0.0553    0.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861    0.3319    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463   -0.3612   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547   -0.1699   -0.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1520   -0.8755   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -2.1516   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989   -2.8235   -2.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -2.2318   -3.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -0.9684   -3.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -0.2948   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    1.2267   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    1.9444    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    1.5537    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363    2.3072    2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    3.4870    2.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    3.8617    2.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    4.9761    2.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021    4.9749    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    3.8715    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    3.1391    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -1.4256   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781    0.0768   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -0.5758    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -2.6344   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085   -3.8102   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -2.7555   -4.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144   -0.5062   -4.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    0.6913   -2.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102    1.9815    2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    4.0881    3.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    5.8097    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    3.6178    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
 20 12  2  0
 13 14  2  0
 14 15  1  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  1  0
 13 12  1  0
 13  2  1  0
  5  6  2  0
 12 11  1  0
  6  7  1  0
 11  4  1  0
  7  8  2  0
  4  3  1  0
  8  9  1  0
  3  2  1  0
  9 10  2  0
 10  5  1  0
  4  5  1  0
 16 20  1  0
  2  1  2  0
 15 30  1  0
 14 29  1  0
  4 23  1  1
  3 21  1  0
  3 22  1  0
 19 32  1  0
 18 31  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₇H₁₂O₃

Average Mass

264.2800 Da

Monoisotopic Mass

264.07864 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C2=C3O[C@]([H])(C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])C(=O)C3=C([H])C([H])=C2O1

InChI Identifier

InChI=1S/C17H12O3/c18-14-10-16(11-4-2-1-3-5-11)20-17-12(14)6-7-15-13(17)8-9-19-15/h1-9,16H,10H2/t16-/m0/s1

InChI Key

PPGMLSPWCLBPLS-INIZCTEOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Pongamia pinnata	JEOL database	Minakami, T., et al, Chem. Pharm. Bull. 58, 1549 (2010)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.35	ALOGPS
logP	3.25	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.14	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.44 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	74.19 m³·mol⁻¹	ChemAxon
Polarizability	28.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

28288104

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49801191

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Minakami, T., et al. (2010). Minakami, T., et al, Chem. Pharm. Bull. 58, 1549 (2010). Chem. Pharm. Bull..

Showing NP-Card for (2S)-(2'',3'':7,8)-furanoflavanone (NP0040016)

MOL for NP0040016 ((2S)-(2'',3'':7,8)-furanoflavanone)

3D MOL for NP0040016 ((2S)-(2'',3'':7,8)-furanoflavanone)

3D SDF for NP0040016 ((2S)-(2'',3'':7,8)-furanoflavanone)

3D-SDF for NP0040016 ((2S)-(2'',3'':7,8)-furanoflavanone)

PDB for NP0040016 ((2S)-(2'',3'':7,8)-furanoflavanone)

3D PDB for NP0040016 ((2S)-(2'',3'':7,8)-furanoflavanone)

SMILES for NP0040016 ((2S)-(2'',3'':7,8)-furanoflavanone)

INCHI for NP0040016 ((2S)-(2'',3'':7,8)-furanoflavanone)

Structure for NP0040016 ((2S)-(2'',3'':7,8)-furanoflavanone)

3D Structure for NP0040016 ((2S)-(2'',3'':7,8)-furanoflavanone)