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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:47:41 UTC

Update Date

2022-03-07 02:53:57 UTC

HMDB ID

HMDB0034020

Secondary Accession Numbers

HMDB34020

Metabolite Identification

Common Name

Cajaisoflavone

Description

Cajaisoflavone belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. Thus, cajaisoflavone is considered to be a flavonoid. Cajaisoflavone has been detected, but not quantified in, pigeon peas (Cajanus cajan) and pulses. This could make cajaisoflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cajaisoflavone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061307302D          

 33 36  0  0  0  0            999 V2000
   -1.4289   -4.1250    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
    5.0993    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    1.6002    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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -1.4289   -1.6500    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 12  2  0  0  0  0
 17 10  2  0  0  0  0
 17 14  1  0  0  0  0
 18 11  2  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23 14  2  0  0  0  0
 23 21  1  0  0  0  0
 24 15  2  0  0  0  0
 24 22  1  0  0  0  0
 25 16  1  0  0  0  0
 25 22  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26  9  1  0  0  0  0
 27 17  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  2  0  0  0  0
 31  5  1  0  0  0  0
 31 19  1  0  0  0  0
 32 12  1  0  0  0  0
 32 20  1  0  0  0  0
 33 18  1  0  0  0  0
 33 26  1  0  0  0  0
M  END

HMDB0034020
     RDKit          3D
Cajaisoflavone
 59 62  0  0  0  0  0  0  0  0999 V2000
   -1.4795    4.0257    2.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    2.7166    1.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154    1.7836    1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396    2.1308    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949    1.1964    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297    1.6014    0.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -0.0642    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8330   -1.0956    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1789   -0.9112   -1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3600   -0.8376   -1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4870   -0.6451   -3.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5952   -0.9689   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.4185    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -1.6892    0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    0.5234    1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    0.1734    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -0.3372    2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -0.6495    2.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217   -0.5040    1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -0.8374    1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853   -0.6663    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578   -0.1729   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    0.1569   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    0.6575   -1.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675   -0.0091    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    0.3287    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    0.7813   -0.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -0.0276   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941   -0.3574   -1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089   -0.8926   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5669   -2.2993   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1095   -0.0029    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123   -1.0050    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633    4.0131    3.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    4.7044    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512    4.4093    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    3.1171    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3247    0.9538    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202   -2.1078    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7498   -0.9556    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044   -0.8243   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0511    0.3694   -3.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5373   -0.6182   -3.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770   -1.4370   -3.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4944   -1.4524   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3673   -1.4946   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0070    0.0745   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306   -2.4778    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -0.4531    3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -1.2274    2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645    0.8065   -2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    0.3629   -2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1751   -0.2295   -2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4333   -2.8879    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0936   -2.7942   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6720   -2.1855   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183    0.1776    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1185   -0.4677    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1457    0.9402   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  7 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 22 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 15  3  1  0
 26 16  1  0
 25 19  1  0
 33 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 17 49  1  0
 20 50  1  0
 24 51  1  0
 28 52  1  0
 29 53  1  0
 31 54  1  0
 31 55  1  0
 31 56  1  0
 32 57  1  0
 32 58  1  0
 32 59  1  0
M  END


  Mrv0541 05061307302D          

 33 36  0  0  0  0            999 V2000
   -1.4289   -4.1250    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
    5.0993    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    1.6002    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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -1.4289   -1.6500    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 12  2  0  0  0  0
 17 10  2  0  0  0  0
 17 14  1  0  0  0  0
 18 11  2  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23 14  2  0  0  0  0
 23 21  1  0  0  0  0
 24 15  2  0  0  0  0
 24 22  1  0  0  0  0
 25 16  1  0  0  0  0
 25 22  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26  9  1  0  0  0  0
 27 17  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  2  0  0  0  0
 31  5  1  0  0  0  0
 31 19  1  0  0  0  0
 32 12  1  0  0  0  0
 32 20  1  0  0  0  0
 33 18  1  0  0  0  0
 33 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034020

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C(O)=C(CC=C(C)C)C(O)=C1)C1=COC2=C(C(O)=C3C=CC(C)(C)OC3=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O7/c1-13(2)6-7-14-17(27)10-19(31-5)21(23(14)28)16-12-32-20-11-18-15(8-9-26(3,4)33-18)24(29)22(20)25(16)30/h6,8-12,27-29H,7H2,1-5H3

> <INCHI_KEY>
ZCGBVHBPKBFGFW-UHFFFAOYSA-N

> <FORMULA>
C26H26O7

> <MOLECULAR_WEIGHT>
450.4804

> <EXACT_MASS>
450.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
48.65538442229963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
5.548391525333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.709577768047863

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.119307413497102

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5321792921632555

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
126.78229999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cajaisoflavone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034020
     RDKit          3D
Cajaisoflavone
 59 62  0  0  0  0  0  0  0  0999 V2000
   -1.4795    4.0257    2.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    2.7166    1.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154    1.7836    1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396    2.1308    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949    1.1964    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297    1.6014    0.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -0.0642    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8330   -1.0956    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1789   -0.9112   -1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3600   -0.8376   -1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4870   -0.6451   -3.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5952   -0.9689   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.4185    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -1.6892    0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    0.5234    1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    0.1734    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -0.3372    2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -0.6495    2.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217   -0.5040    1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -0.8374    1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853   -0.6663    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578   -0.1729   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    0.1569   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    0.6575   -1.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675   -0.0091    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    0.3287    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    0.7813   -0.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -0.0276   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941   -0.3574   -1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089   -0.8926   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5669   -2.2993   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1095   -0.0029    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123   -1.0050    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633    4.0131    3.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    4.7044    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512    4.4093    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    3.1171    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3247    0.9538    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202   -2.1078    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7498   -0.9556    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044   -0.8243   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0511    0.3694   -3.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5373   -0.6182   -3.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770   -1.4370   -3.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4944   -1.4524   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3673   -1.4946   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0070    0.0745   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306   -2.4778    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -0.4531    3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -1.2274    2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645    0.8065   -2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    0.3629   -2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1751   -0.2295   -2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4333   -2.8879    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0936   -2.7942   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6720   -2.1855   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183    0.1776    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1185   -0.4677    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1457    0.9402   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  7 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 22 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 15  3  1  0
 26 16  1  0
 25 19  1  0
 33 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 17 49  1  0
 20 50  1  0
 24 51  1  0
 28 52  1  0
 29 53  1  0
 31 54  1  0
 31 55  1  0
 31 56  1  0
 32 57  1  0
 32 58  1  0
 32 59  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.519   1.273   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.529   2.987   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   31                                                            
CONECT    6    7   13                                                       
CONECT    7    6   14                                                       
CONECT    8    9   15                                                       
CONECT    9    8   26                                                       
CONECT   10   17   19                                                       
CONECT   11   18   20                                                       
CONECT   12   16   32                                                       
CONECT   13    1    2    6                                                  
CONECT   14    7   17   23                                                  
CONECT   15    8   18   24                                                  
CONECT   16   12   21   25                                                  
CONECT   17   10   14   27                                                  
CONECT   18   11   15   33                                                  
CONECT   19   10   21   31                                                  
CONECT   20   11   22   32                                                  
CONECT   21   16   19   23                                                  
CONECT   22   20   24   25                                                  
CONECT   23   14   21   28                                                  
CONECT   24   15   22   29                                                  
CONECT   25   16   22   30                                                  
CONECT   26    3    4    9   33                                             
CONECT   27   17                                                            
CONECT   28   23                                                            
CONECT   29   24                                                            
CONECT   30   25                                                            
CONECT   31    5   19                                                       
CONECT   32   12   20                                                       
CONECT   33   18   26                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0034020
HETATM    1  C1  UNL     1      -1.480   4.026   2.179  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.066   2.717   1.849  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.015   1.784   1.420  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.340   2.131   1.319  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.295   1.196   0.890  1.00  0.00           C  
HETATM    6  O2  UNL     1      -5.630   1.601   0.806  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.849  -0.064   0.579  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.833  -1.096   0.100  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.179  -0.911  -1.328  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.360  -0.838  -1.874  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.487  -0.645  -3.341  1.00  0.00           C  
HETATM   12  C10 UNL     1      -7.595  -0.969  -1.081  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.502  -0.418   0.682  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.064  -1.689   0.365  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.558   0.523   1.112  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.148   0.173   1.223  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.421  -0.337   2.390  1.00  0.00           C  
HETATM   18  O4  UNL     1       1.668  -0.650   2.503  1.00  0.00           O  
HETATM   19  C15 UNL     1       2.522  -0.504   1.492  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.845  -0.837   1.619  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.685  -0.666   0.539  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.258  -0.173  -0.671  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.933   0.157  -0.785  1.00  0.00           C  
HETATM   24  O5  UNL     1       2.415   0.658  -1.957  1.00  0.00           O  
HETATM   25  C20 UNL     1       2.068  -0.009   0.296  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.726   0.329   0.169  1.00  0.00           C  
HETATM   27  O6  UNL     1       0.301   0.781  -0.918  1.00  0.00           O  
HETATM   28  C22 UNL     1       5.221  -0.028  -1.743  1.00  0.00           C  
HETATM   29  C23 UNL     1       6.494  -0.357  -1.581  1.00  0.00           C  
HETATM   30  C24 UNL     1       7.009  -0.893  -0.297  1.00  0.00           C  
HETATM   31  C25 UNL     1       7.567  -2.299  -0.521  1.00  0.00           C  
HETATM   32  C26 UNL     1       8.110  -0.003   0.240  1.00  0.00           C  
HETATM   33  O7  UNL     1       6.012  -1.005   0.678  1.00  0.00           O  
HETATM   34  H1  UNL     1      -1.963   4.013   3.194  1.00  0.00           H  
HETATM   35  H2  UNL     1      -0.588   4.704   2.280  1.00  0.00           H  
HETATM   36  H3  UNL     1      -2.151   4.409   1.398  1.00  0.00           H  
HETATM   37  H4  UNL     1      -3.710   3.117   1.559  1.00  0.00           H  
HETATM   38  H5  UNL     1      -6.325   0.954   0.512  1.00  0.00           H  
HETATM   39  H6  UNL     1      -4.420  -2.108   0.244  1.00  0.00           H  
HETATM   40  H7  UNL     1      -5.750  -0.956   0.752  1.00  0.00           H  
HETATM   41  H8  UNL     1      -4.304  -0.824  -2.016  1.00  0.00           H  
HETATM   42  H9  UNL     1      -6.051   0.369  -3.551  1.00  0.00           H  
HETATM   43  H10 UNL     1      -7.537  -0.618  -3.648  1.00  0.00           H  
HETATM   44  H11 UNL     1      -5.977  -1.437  -3.927  1.00  0.00           H  
HETATM   45  H12 UNL     1      -7.494  -1.452  -0.112  1.00  0.00           H  
HETATM   46  H13 UNL     1      -8.367  -1.495  -1.715  1.00  0.00           H  
HETATM   47  H14 UNL     1      -8.007   0.074  -0.942  1.00  0.00           H  
HETATM   48  H15 UNL     1      -2.531  -2.478   0.049  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.293  -0.453   3.218  1.00  0.00           H  
HETATM   50  H17 UNL     1       4.222  -1.227   2.549  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.964   0.807  -2.776  1.00  0.00           H  
HETATM   52  H19 UNL     1       4.874   0.363  -2.697  1.00  0.00           H  
HETATM   53  H20 UNL     1       7.175  -0.229  -2.416  1.00  0.00           H  
HETATM   54  H21 UNL     1       7.433  -2.888   0.420  1.00  0.00           H  
HETATM   55  H22 UNL     1       7.094  -2.794  -1.384  1.00  0.00           H  
HETATM   56  H23 UNL     1       8.672  -2.186  -0.650  1.00  0.00           H  
HETATM   57  H24 UNL     1       7.918   0.178   1.305  1.00  0.00           H  
HETATM   58  H25 UNL     1       9.118  -0.468   0.121  1.00  0.00           H  
HETATM   59  H26 UNL     1       8.146   0.940  -0.356  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   37
CONECT    5    6    7    7
CONECT    6   38
CONECT    7    8   13
CONECT    8    9   39   40
CONECT    9   10   10   41
CONECT   10   11   12
CONECT   11   42   43   44
CONECT   12   45   46   47
CONECT   13   14   15   15
CONECT   14   48
CONECT   15   16
CONECT   16   17   17   26
CONECT   17   18   49
CONECT   18   19
CONECT   19   20   20   25
CONECT   20   21   50
CONECT   21   22   22   33
CONECT   22   23   28
CONECT   23   24   25   25
CONECT   24   51
CONECT   25   26
CONECT   26   27   27
CONECT   28   29   29   52
CONECT   29   30   53
CONECT   30   31   32   33
CONECT   31   54   55   56
CONECT   32   57   58   59
END

HMDB0034020
     RDKit          3D
Cajaisoflavone
 59 62  0  0  0  0  0  0  0  0999 V2000
   -1.4795    4.0257    2.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    2.7166    1.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154    1.7836    1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396    2.1308    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949    1.1964    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297    1.6014    0.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -0.0642    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8330   -1.0956    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1789   -0.9112   -1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3600   -0.8376   -1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4870   -0.6451   -3.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5952   -0.9689   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.4185    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -1.6892    0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    0.5234    1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    0.1734    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -0.3372    2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -0.6495    2.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217   -0.5040    1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -0.8374    1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853   -0.6663    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578   -0.1729   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    0.1569   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    0.6575   -1.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675   -0.0091    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    0.3287    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    0.7813   -0.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -0.0276   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941   -0.3574   -1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089   -0.8926   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5669   -2.2993   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1095   -0.0029    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123   -1.0050    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633    4.0131    3.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    4.7044    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512    4.4093    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    3.1171    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3247    0.9538    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202   -2.1078    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7498   -0.9556    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044   -0.8243   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0511    0.3694   -3.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5373   -0.6182   -3.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770   -1.4370   -3.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4944   -1.4524   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3673   -1.4946   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0070    0.0745   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306   -2.4778    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -0.4531    3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -1.2274    2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645    0.8065   -2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    0.3629   -2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1751   -0.2295   -2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4333   -2.8879    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0936   -2.7942   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6720   -2.1855   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183    0.1776    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1185   -0.4677    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1457    0.9402   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  7 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 22 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 15  3  1  0
 26 16  1  0
 25 19  1  0
 33 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 17 49  1  0
 20 50  1  0
 24 51  1  0
 28 52  1  0
 29 53  1  0
 31 54  1  0
 31 55  1  0
 31 56  1  0
 32 57  1  0
 32 58  1  0
 32 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-[2,4-Dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl]-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 9ci	HMDB

Chemical Formula

C₂₆H₂₆O₇

Average Molecular Weight

450.4804

Monoisotopic Molecular Weight

450.167853186

IUPAC Name

3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one

Traditional Name

cajaisoflavone

CAS Registry Number

72578-99-5

SMILES

COC1=C(C(O)=C(CC=C(C)C)C(O)=C1)C1=COC2=C(C(O)=C3C=CC(C)(C)OC3=C2)C1=O

InChI Identifier

InChI=1S/C26H26O7/c1-13(2)6-7-14-17(27)10-19(31-5)21(23(14)28)16-12-32-20-11-18-15(8-9-26(3,4)33-18)24(29)22(20)25(16)30/h6,8-12,27-29H,7H2,1-5H3

InChI Key

ZCGBVHBPKBFGFW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

6-prenylated isoflavanones

Alternative Parents

Substituents

6-prenylated isoflavanone
Isoflavone
Hydroxyisoflavonoid
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Benzopyran
Methoxyphenol
1-benzopyran
Methoxybenzene
Phenoxy compound
Anisole
Phenol ether
Resorcinol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050308 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034020)

Cellular substructure

Membrane (HMDB: HMDB0034020)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034020)

Source

Exogenous

Food

Food (HMDB: HMDB0034020)

Pulse

Pea

Pigeon pea (FooDB: FOOD00037)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0034020)
Fabaceae (HMDB: HMDB0034020)

Not Available

Nutrient (HMDB: HMDB0034020)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0066 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0046 g/L	ALOGPS
logP	4.64	ALOGPS
logP	5.55	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	8.12	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	126.78 m³·mol⁻¹	ChemAxon
Polarizability	48.66 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	207.657	30932474
DeepCCS	[M-H]-	205.261	30932474
DeepCCS	[M-2H]-	238.144	30932474
DeepCCS	[M+Na]+	213.569	30932474
AllCCS	[M+H]+	211.0	32859911
AllCCS	[M+H-H2O]+	208.5	32859911
AllCCS	[M+NH4]+	213.3	32859911
AllCCS	[M+Na]+	214.0	32859911
AllCCS	[M-H]-	206.0	32859911
AllCCS	[M+Na-2H]-	206.4	32859911
AllCCS	[M+HCOO]-	206.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cajaisoflavone	COC1=C(C(O)=C(CC=C(C)C)C(O)=C1)C1=COC2=C(C(O)=C3C=CC(C)(C)OC3=C2)C1=O	5110.8	Standard polar	33892256
Cajaisoflavone	COC1=C(C(O)=C(CC=C(C)C)C(O)=C1)C1=COC2=C(C(O)=C3C=CC(C)(C)OC3=C2)C1=O	3386.3	Standard non polar	33892256
Cajaisoflavone	COC1=C(C(O)=C(CC=C(C)C)C(O)=C1)C1=COC2=C(C(O)=C3C=CC(C)(C)OC3=C2)C1=O	3773.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cajaisoflavone,1TMS,isomer #1	COC1=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C1C1=COC2=CC3=C(C=CC(C)(C)O3)C(O)=C2C1=O	3517.0	Semi standard non polar	33892256
Cajaisoflavone,1TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O)=C1C1=COC2=CC3=C(C=CC(C)(C)O3)C(O)=C2C1=O	3524.6	Semi standard non polar	33892256
Cajaisoflavone,1TMS,isomer #3	COC1=CC(O)=C(CC=C(C)C)C(O)=C1C1=COC2=CC3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C)=C2C1=O	3544.7	Semi standard non polar	33892256
Cajaisoflavone,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C)=C1C1=COC2=CC3=C(C=CC(C)(C)O3)C(O)=C2C1=O	3439.5	Semi standard non polar	33892256
Cajaisoflavone,2TMS,isomer #2	COC1=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C1C1=COC2=CC3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C)=C2C1=O	3456.1	Semi standard non polar	33892256
Cajaisoflavone,2TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O)=C1C1=COC2=CC3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C)=C2C1=O	3450.4	Semi standard non polar	33892256
Cajaisoflavone,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C)=C1C1=COC2=CC3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C)=C2C1=O	3417.3	Semi standard non polar	33892256
Cajaisoflavone,1TBDMS,isomer #1	COC1=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C1=COC2=CC3=C(C=CC(C)(C)O3)C(O)=C2C1=O	3746.2	Semi standard non polar	33892256
Cajaisoflavone,1TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O)=C1C1=COC2=CC3=C(C=CC(C)(C)O3)C(O)=C2C1=O	3766.3	Semi standard non polar	33892256
Cajaisoflavone,1TBDMS,isomer #3	COC1=CC(O)=C(CC=C(C)C)C(O)=C1C1=COC2=CC3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	3782.0	Semi standard non polar	33892256
Cajaisoflavone,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C1=COC2=CC3=C(C=CC(C)(C)O3)C(O)=C2C1=O	3866.5	Semi standard non polar	33892256
Cajaisoflavone,2TBDMS,isomer #2	COC1=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C1=COC2=CC3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	3867.9	Semi standard non polar	33892256
Cajaisoflavone,2TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O)=C1C1=COC2=CC3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	3898.7	Semi standard non polar	33892256
Cajaisoflavone,3TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C1=COC2=CC3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	3998.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cajaisoflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1003900000-4399f37876d5c4b0d027	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cajaisoflavone GC-MS (3 TMS) - 70eV, Positive	splash10-0udi-1000029000-983bdd3fc1576b53a21e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cajaisoflavone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cajaisoflavone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajaisoflavone 10V, Positive-QTOF	splash10-0udi-1001900000-4bccb5240533ddfc2635	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajaisoflavone 20V, Positive-QTOF	splash10-0fr5-3019700000-c0cc06e7a8980ef0431e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajaisoflavone 40V, Positive-QTOF	splash10-00or-6039100000-5d1a1bc5725037640ba3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajaisoflavone 10V, Negative-QTOF	splash10-0002-0000900000-176723f1c4f996b416dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajaisoflavone 20V, Negative-QTOF	splash10-000w-0043900000-088f149bf5230acc69bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajaisoflavone 40V, Negative-QTOF	splash10-004l-0293000000-92662b24040103c16808	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajaisoflavone 10V, Positive-QTOF	splash10-0002-0009200000-2cf21490a8be19c907ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajaisoflavone 20V, Positive-QTOF	splash10-0002-0009000000-cffd381023d98a9e2a67	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajaisoflavone 40V, Positive-QTOF	splash10-0pvl-1119100000-7fb5d73b6ee6fee94f00	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajaisoflavone 10V, Negative-QTOF	splash10-0002-0000900000-4546a9bac3992ea681e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajaisoflavone 20V, Negative-QTOF	splash10-0002-0000900000-9cd5f4efcf68fd6208ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajaisoflavone 40V, Negative-QTOF	splash10-00mn-2184900000-feafc4e1e90ddf11d056	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012258

KNApSAcK ID

C00009448

Chemspider ID

24842827

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44257320

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839861

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Cajaisoflavone (HMDB0034020)

MOL for HMDB0034020 (Cajaisoflavone)

3D MOL for HMDB0034020 (Cajaisoflavone)

3D SDF for HMDB0034020 (Cajaisoflavone)

3D-SDF for HMDB0034020 (Cajaisoflavone)

PDB for HMDB0034020 (Cajaisoflavone)

3D PDB for HMDB0034020 (Cajaisoflavone)

SMILES for HMDB0034020 (Cajaisoflavone)

INCHI for HMDB0034020 (Cajaisoflavone)

Structure for HMDB0034020 (Cajaisoflavone)

3D Structure for HMDB0034020 (Cajaisoflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra