NP-MRD: Showing NP-Card for Kuraridine (NP0139947)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 20:17:56 UTC

Updated at

2022-06-29 20:17:56 UTC

NP-MRD ID

NP0139947

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kuraridine

Description

Kuraridine belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position. Kuraridine is found in Sophora flavescens. Based on a literature review very few articles have been published on Kuraridine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222172D          

 32 33  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 21 27  1  0  0  0  0
  8 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  2 32  1  0  0  0  0
M  END

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
   -2.2160    2.6592   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    1.8985   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.4932    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719    0.6742   -1.0498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9775    0.6199   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3007    0.2094    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148   -0.9062    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3544   -1.3407    2.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4752   -1.7241   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317   -0.6360   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -0.6644   -1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -0.9809   -2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -1.3393   -3.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -0.9580   -2.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729   -0.6043   -1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116   -0.6028   -1.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.9267   -3.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -0.2799   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    0.0979    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676    0.3932    1.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    0.1838    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    0.5421    1.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    0.6242    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255    0.3528    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998    0.4276    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    0.8009    1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6007    0.8810    1.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138    1.0864    2.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1175    1.0038    2.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    1.2973    3.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017   -0.3003   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    0.0095    1.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    3.5893   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693    2.3530   -2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212    1.8000    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612    3.0109    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985    3.3289    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073    0.7839   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4568    1.5880   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4133   -0.1163   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0033    0.7585    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2725   -1.9778    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881   -1.8645    2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5414   -0.4313    2.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582   -2.5805    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1453   -1.0729   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374   -2.0761   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -1.0576    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030   -1.3922   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -1.3805   -3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563   -1.2139   -3.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -2.0352   -3.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776   -0.3949   -3.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169   -0.6614   -3.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -0.0352   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955    0.7740    2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261    0.0543   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0407    0.1985   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1709    0.0745    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0828    1.3776    3.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    1.2935    4.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    0.2670    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 15  1  0
 15 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 29  2  0
 29 30  1  0
 29 28  1  0
 28 26  2  0
 26 27  1  0
 26 25  1  0
 25 24  2  0
 18 31  1  0
 31 32  1  0
 31 11  2  0
 11 10  1  0
 10  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 24 23  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 21 55  1  0
 22 56  1  0
 30 61  1  0
 28 60  1  0
 27 59  1  0
 25 58  1  0
 24 57  1  0
 32 62  1  0
 10 48  1  0
 10 49  1  0
  4 38  1  6
  5 39  1  0
  5 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  1 33  1  0
  1 34  1  0
 13 50  1  0
 14 51  1  0
M  END


  Mrv1652306292222172D          

 32 33  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 21 27  1  0  0  0  0
  8 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139947

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C(=O)\C=C\C2=C(O)C=C(O)C=C2)C(O)=C(C[C@@H](CC=C(C)C)C(C)=C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O6/c1-15(2)6-7-18(16(3)4)12-20-23(30)14-24(32-5)25(26(20)31)21(28)11-9-17-8-10-19(27)13-22(17)29/h6,8-11,13-14,18,27,29-31H,3,7,12H2,1-2,4-5H3/b11-9+/t18-/m1/s1

> <INCHI_KEY>
PIAPWPAWQGDOMN-SXAWMYDMSA-N

> <FORMULA>
C26H30O6

> <MOLECULAR_WEIGHT>
438.52

> <EXACT_MASS>
438.204238686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
48.29257227086255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-{2,4-dihydroxy-6-methoxy-3-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]phenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
6.457058132666667

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.524443874094636

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.447412499934837

> <JCHEM_PKA_STRONGEST_BASIC>
-4.886110309648625

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
128.18429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-{2,4-dihydroxy-6-methoxy-3-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]phenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   28                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   10   15                                                       
CONECT   15   14                                                            
CONECT   16    9   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27   21                                                            
CONECT   28    8                                                            
CONECT   29    5   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    2                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Value	Source
Kuraridin	MeSH

Chemical Formula

C₂₆H₃₀O₆

Average Mass

438.5200 Da

Monoisotopic Mass

438.20424 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(C(=O)\C=C\C2=C(O)C=C(O)C=C2)C(O)=C(C[C@@H](CC=C(C)C)C(C)=C)C(O)=C1

InChI Identifier

InChI=1S/C26H30O6/c1-15(2)6-7-18(16(3)4)12-20-23(30)14-24(32-5)25(26(20)31)21(28)11-9-17-8-10-19(27)13-22(17)29/h6,8-11,13-14,18,27,29-31H,3,7,12H2,1-2,4-5H3/b11-9+/t18-/m1/s1

InChI Key

PIAPWPAWQGDOMN-SXAWMYDMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sophora flavescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

3-prenylated chalcones

Alternative Parents

Substituents

3-prenylated chalcone
2'-hydroxychalcone
Cinnamylphenol
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Methoxyphenol
Monocyclic monoterpenoid
Monoterpenoid
Aromatic monoterpenoid
Phenoxy compound
Anisole
Phenol ether
Resorcinol
Styrene
Methoxybenzene
Aryl ketone
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Acryloyl-group
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Ketone
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23290485

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44428631

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kuraridine (NP0139947)

MOL for NP0139947 (Kuraridine)

3D MOL for NP0139947 (Kuraridine)

3D SDF for NP0139947 (Kuraridine)

3D-SDF for NP0139947 (Kuraridine)

PDB for NP0139947 (Kuraridine)

3D PDB for NP0139947 (Kuraridine)

SMILES for NP0139947 (Kuraridine)

INCHI for NP0139947 (Kuraridine)

Structure for NP0139947 (Kuraridine)

3D Structure for NP0139947 (Kuraridine)