NP-MRD: Showing NP-Card for 8-C-(1,1-dimethyl-2-propen-1-yl)galangin (NP0042883)

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Record Information

Version

1.0

Created at

2021-06-21 00:26:14 UTC

Updated at

2021-06-30 00:18:15 UTC

NP-MRD ID

NP0042883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-C-(1,1-dimethyl-2-propen-1-yl)galangin

Provided By

JEOL Database JEOL Logo

Description

8-C-(1,1-dimethyl-2-propen-1-yl)galangin is found in Platanus acerifolia. It was first documented in 2007 (PMID: 17701137). Based on a literature review very few articles have been published on 8-(1,1-dimethylallyl)galangin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102263D          

 43 45  0  0  0  0            999 V2000
    1.2552    0.4149    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    1.1334    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    1.7290   -0.4425 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0928    3.2539   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    1.3732    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    1.2356   -1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    2.0962   -3.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    3.4502   -2.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771    1.6129   -4.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    0.2497   -4.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -0.1426   -5.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.6392   -3.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -2.0855   -3.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -2.5624   -4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -2.9717   -2.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584   -4.3328   -2.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -2.4048   -1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   -3.1844   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -2.9289    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -3.6350    2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -4.6027    2.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -4.8636    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -4.1567    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0392   -1.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -0.1614   -2.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    0.0463    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    0.1599    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    1.3343   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    3.8209   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    3.4959    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.6384   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    1.7439    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    0.2964    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    1.8260   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470    3.8858   -3.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    2.2885   -5.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -1.1249   -5.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -4.4325   -3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   -2.1772    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -3.4287    2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118   -5.1534    3.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -5.6175    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -4.3725   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 25  1  0  0  0  0
 19 20  2  0  0  0  0
 12 13  1  0  0  0  0
 20 21  1  0  0  0  0
 25  6  2  0  0  0  0
 21 22  2  0  0  0  0
 13 15  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 17 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  3  1  0  0  0  0
 15 17  2  0  0  0  0
  3  4  1  0  0  0  0
  7  9  2  0  0  0  0
  3  2  1  1  0  0  0
 17 24  1  0  0  0  0
  2  1  2  3  0  0  0
  9 10  1  0  0  0  0
  7  8  1  0  0  0  0
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  3  5  1  0  0  0  0
  9 36  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  2 28  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  8 35  1  0  0  0  0
 11 37  1  0  0  0  0
 16 38  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
M  END

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.2552    0.4149    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    1.1334    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    1.7290   -0.4425 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0928    3.2539   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    1.3732    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    1.2356   -1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    2.0962   -3.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    3.4502   -2.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771    1.6129   -4.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    0.2497   -4.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -0.1426   -5.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.6392   -3.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -2.0855   -3.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -2.5624   -4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -2.9717   -2.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584   -4.3328   -2.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -2.4048   -1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   -3.1844   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -2.9289    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -3.6350    2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -4.6027    2.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -4.8636    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -4.1567    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0392   -1.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -0.1614   -2.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    0.0463    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    0.1599    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    1.3343   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    3.8209   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    3.4959    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.6384   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    1.7439    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    0.2964    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    1.8260   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470    3.8858   -3.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    2.2885   -5.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -1.1249   -5.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -4.4325   -3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   -2.1772    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -3.4287    2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118   -5.1534    3.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -5.6175    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -4.3725   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 25  1  0
 19 20  2  0
 12 13  1  0
 20 21  1  0
 25  6  2  0
 21 22  2  0
 13 15  1  0
 22 23  1  0
 23 18  2  0
 17 18  1  0
  6  7  1  0
  6  3  1  0
 15 17  2  0
  3  4  1  0
  7  9  2  0
  3  2  1  1
 17 24  1  0
  2  1  2  3
  9 10  1  0
  7  8  1  0
 10 12  2  0
 10 11  1  0
 13 14  2  0
 25 24  1  0
 15 16  1  0
 18 19  1  0
  3  5  1  0
  9 36  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
  4 29  1  0
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  4 31  1  0
  2 28  1  0
  1 26  1  0
  1 27  1  0
  8 35  1  0
 11 37  1  0
 16 38  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
M  END


  Mrv1652306212102263D          

 43 45  0  0  0  0            999 V2000
    1.2552    0.4149    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    1.1334    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    1.7290   -0.4425 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0928    3.2539   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    1.3732    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    1.2356   -1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    2.0962   -3.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    3.4502   -2.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771    1.6129   -4.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    0.2497   -4.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -0.1426   -5.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.6392   -3.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -2.0855   -3.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -2.5624   -4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -2.9717   -2.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584   -4.3328   -2.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -2.4048   -1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   -3.1844   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -2.9289    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -3.6350    2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -4.6027    2.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -4.8636    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -4.1567    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0392   -1.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -0.1614   -2.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    0.0463    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    0.1599    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    1.3343   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    3.8209   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    3.4959    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.6384   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    1.7439    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    0.2964    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    1.8260   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470    3.8858   -3.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    2.2885   -5.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1668   -4.4325   -3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   -2.1772    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -3.4287    2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118   -5.1534    3.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -5.6175    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -4.3725   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 25  1  0  0  0  0
 19 20  2  0  0  0  0
 12 13  1  0  0  0  0
 20 21  1  0  0  0  0
 25  6  2  0  0  0  0
 21 22  2  0  0  0  0
 13 15  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 17 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  3  1  0  0  0  0
 15 17  2  0  0  0  0
  3  4  1  0  0  0  0
  7  9  2  0  0  0  0
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 17 24  1  0  0  0  0
  2  1  2  3  0  0  0
  9 10  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 11  1  0  0  0  0
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  3  5  1  0  0  0  0
  9 36  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
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  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  2 28  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  8 35  1  0  0  0  0
 11 37  1  0  0  0  0
 16 38  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C(O[H])=C(OC2=C1C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O5/c1-4-20(2,3)15-13(22)10-12(21)14-16(23)17(24)18(25-19(14)15)11-8-6-5-7-9-11/h4-10,21-22,24H,1H2,2-3H3

> <INCHI_KEY>
VEXSVXVQCSMKRX-UHFFFAOYSA-N

> <FORMULA>
C20H18O5

> <MOLECULAR_WEIGHT>
338.359

> <EXACT_MASS>
338.11542368

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.3763783552902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
4.4490670566666655

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.911032514193057

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.170474272093775

> <JCHEM_PKA_STRONGEST_BASIC>
-3.748281961631876

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
96.21140000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(1,1-dma)galangin

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.2552    0.4149    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    1.1334    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    1.7290   -0.4425 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0928    3.2539   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    1.3732    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    1.2356   -1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    2.0962   -3.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    3.4502   -2.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771    1.6129   -4.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    0.2497   -4.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -0.1426   -5.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.6392   -3.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -2.0855   -3.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -2.5624   -4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -2.9717   -2.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584   -4.3328   -2.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -2.4048   -1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   -3.1844   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -2.9289    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -3.6350    2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -4.6027    2.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -4.8636    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -4.1567    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0392   -1.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -0.1614   -2.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    0.0463    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    0.1599    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    1.3343   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    3.8209   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    3.4959    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.6384   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    1.7439    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    0.2964    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    1.8260   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470    3.8858   -3.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    2.2885   -5.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -1.1249   -5.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -4.4325   -3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   -2.1772    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -3.4287    2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118   -5.1534    3.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -5.6175    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -4.3725   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 25  1  0
 19 20  2  0
 12 13  1  0
 20 21  1  0
 25  6  2  0
 21 22  2  0
 13 15  1  0
 22 23  1  0
 23 18  2  0
 17 18  1  0
  6  7  1  0
  6  3  1  0
 15 17  2  0
  3  4  1  0
  7  9  2  0
  3  2  1  1
 17 24  1  0
  2  1  2  3
  9 10  1  0
  7  8  1  0
 10 12  2  0
 10 11  1  0
 13 14  2  0
 25 24  1  0
 15 16  1  0
 18 19  1  0
  3  5  1  0
  9 36  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  2 28  1  0
  1 26  1  0
  1 27  1  0
  8 35  1  0
 11 37  1  0
 16 38  1  0
  5 32  1  0
  5 33  1  0
  5 34  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  C   UNK     0       1.255   0.415   1.329  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.166   1.133   0.200  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.097   1.729  -0.443  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.093   3.254  -0.241  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.413   1.373   0.296  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.225   1.236  -1.915  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.378   2.096  -3.023  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.450   3.450  -2.858  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.477   1.613  -4.335  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.436   0.250  -4.578  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.537  -0.143  -5.885  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.306  -0.639  -3.515  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.265  -2.086  -3.753  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.353  -2.562  -4.883  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.105  -2.972  -2.583  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.058  -4.333  -2.818  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.033  -2.405  -1.368  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.114  -3.184  -0.122  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.733  -2.929   0.967  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.592  -3.635   2.164  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.402  -4.603   2.289  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.255  -4.864   1.220  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.114  -4.157   0.023  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.111  -1.039  -1.145  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.211  -0.161  -2.203  0.00  0.00           C+0
HETATM   26  H   UNK     0       2.217   0.046   1.672  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.390   0.160   1.931  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.093   1.334  -0.338  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.797   3.821  -0.539  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.263   3.496   0.817  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.957   3.638  -0.796  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.408   1.744   1.328  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.600   0.296   0.342  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.276   1.826  -0.207  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.547   3.886  -3.721  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.590   2.289  -5.178  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.501  -1.125  -5.920  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.167  -4.433  -3.787  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.515  -2.177   0.889  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.259  -3.429   2.998  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.512  -5.153   3.220  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.032  -5.617   1.315  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.794  -4.372  -0.798  0.00  0.00           H+0
CONECT    1    2   26   27                                                  
CONECT    2    3    1   28                                                  
CONECT    3    6    4    2    5                                             
CONECT    4    3   29   30   31                                             
CONECT    5    3   32   33   34                                             
CONECT    6   25    7    3                                                  
CONECT    7    6    9    8                                                  
CONECT    8    7   35                                                       
CONECT    9    7   10   36                                                  
CONECT   10    9   12   11                                                  
CONECT   11   10   37                                                       
CONECT   12   25   13   10                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13   17   16                                                  
CONECT   16   15   38                                                       
CONECT   17   18   15   24                                                  
CONECT   18   23   17   19                                                  
CONECT   19   20   18   39                                                  
CONECT   20   19   21   40                                                  
CONECT   21   20   22   41                                                  
CONECT   22   21   23   42                                                  
CONECT   23   22   18   43                                                  
CONECT   24   17   25                                                       
CONECT   25   12    6   24                                                  
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   11                                                            
CONECT   38   16                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

RDKit          3D

43 45  0  0  0  0  0  0  0  0999 V2000
    1.2552    0.4149    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    1.1334    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    1.7290   -0.4425 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0928    3.2539   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    1.3732    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    1.2356   -1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    2.0962   -3.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    3.4502   -2.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771    1.6129   -4.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    0.2497   -4.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -0.1426   -5.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.6392   -3.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -2.0855   -3.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -2.5624   -4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -2.9717   -2.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584   -4.3328   -2.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -2.4048   -1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   -3.1844   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -2.9289    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -3.6350    2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -4.6027    2.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -4.8636    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -4.1567    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0392   -1.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -0.1614   -2.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    0.0463    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    0.1599    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    1.3343   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    3.8209   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    3.4959    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.6384   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    1.7439    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    0.2964    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    1.8260   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470    3.8858   -3.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    2.2885   -5.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -1.1249   -5.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -4.4325   -3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   -2.1772    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -3.4287    2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118   -5.1534    3.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -5.6175    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -4.3725   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 25  1  0
 19 20  2  0
 12 13  1  0
 20 21  1  0
 25  6  2  0
 21 22  2  0
 13 15  1  0
 22 23  1  0
 23 18  2  0
 17 18  1  0
  6  7  1  0
  6  3  1  0
 15 17  2  0
  3  4  1  0
  7  9  2  0
  3  2  1  1
 17 24  1  0
  2  1  2  3
  9 10  1  0
  7  8  1  0
 10 12  2  0
 10 11  1  0
 13 14  2  0
 25 24  1  0
 15 16  1  0
 18 19  1  0
  3  5  1  0
  9 36  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  2 28  1  0
  1 26  1  0
  1 27  1  0
  8 35  1  0
 11 37  1  0
 16 38  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
8-(1,1-Dimethyl-allyl)-3,5,7-trihydroxy-2-phenyl-chromen-4-one	ChEBI
8-(1,1-DMA)galangin	ChEBI

Chemical Formula

C₂₀H₁₈O₅

Average Mass

338.3590 Da

Monoisotopic Mass

338.11542 Da

IUPAC Name

3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenyl-4H-chromen-4-one

Traditional Name

8-(1,1-dma)galangin

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=O)C(O[H])=C(OC2=C1C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C20H18O5/c1-4-20(2,3)15-13(22)10-12(21)14-16(23)17(24)18(25-19(14)15)11-8-6-5-7-9-11/h4-10,21-22,24H,1H2,2-3H3

InChI Key

VEXSVXVQCSMKRX-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Platanus acerifolia	KNApSAcK Database	22123792
Platanus x hispanica	JEOL database	Kaouadji, M. J. Tetrahedron Lett. 55, 1285 (2014)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as flavonols. These are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

3-hydroxyflavone
3-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Polyol
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

trihydroxyflavone (CHEBI:2303 )
flavonols (CHEBI:2303 )
Flavones and Flavonols (C11581 )
Flavones and Flavonols (LMPK12111641 )

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	3.87	ALOGPS
logP	4.45	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.17	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.21 m³·mol⁻¹	ChemAxon
Polarizability	35.38 Å³	ChemAxon
Number of Rings	3	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

C00004990

Chemspider ID

4445227

KEGG Compound ID

C11581

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

2303

Good Scents ID

Not Available

References

General References

Lattig J, Bohl M, Fischer P, Tischer S, Tietbohl C, Menschikowski M, Gutzeit HO, Metz P, Pisabarro MT: Mechanism of inhibition of human secretory phospholipase A2 by flavonoids: rationale for lead design. J Comput Aided Mol Des. 2007 Aug;21(8):473-83. doi: 10.1007/s10822-007-9129-8. Epub 2007 Aug 15. [PubMed:17701137 ]
Kaouadji, M. J. (2014). Kaouadji, M. J. Tetrahedron Lett. 55, 1285 (2014). Tetrahedron Lett.

Showing NP-Card for 8-C-(1,1-dimethyl-2-propen-1-yl)galangin (NP0042883)

MOL for NP0042883 (8-C-(1,1-dimethyl-2-propen-1-yl)galangin)

3D MOL for NP0042883 (8-C-(1,1-dimethyl-2-propen-1-yl)galangin)

3D SDF for NP0042883 (8-C-(1,1-dimethyl-2-propen-1-yl)galangin)

3D-SDF for NP0042883 (8-C-(1,1-dimethyl-2-propen-1-yl)galangin)

PDB for NP0042883 (8-C-(1,1-dimethyl-2-propen-1-yl)galangin)

3D PDB for NP0042883 (8-C-(1,1-dimethyl-2-propen-1-yl)galangin)

SMILES for NP0042883 (8-C-(1,1-dimethyl-2-propen-1-yl)galangin)

INCHI for NP0042883 (8-C-(1,1-dimethyl-2-propen-1-yl)galangin)

Structure for NP0042883 (8-C-(1,1-dimethyl-2-propen-1-yl)galangin)

3D Structure for NP0042883 (8-C-(1,1-dimethyl-2-propen-1-yl)galangin)