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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:24 UTC

Update Date

2022-03-07 02:52:43 UTC

HMDB ID

HMDB0030850

Secondary Accession Numbers

HMDB30850

Metabolite Identification

Common Name

Artoflavanone

Description

Artoflavanone belongs to the class of organic compounds known as 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-position. Based on a literature review very few articles have been published on Artoflavanone.

Structure

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


  Mrv0541 05061305332D          

 31 33  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  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
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
   -1.4289    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
   -0.7145    2.0625    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
    4.2868    2.4750    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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    1.2375    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  2  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  2  0  0  0  0
 22 16  1  0  0  0  0
 22 19  2  0  0  0  0
 23 15  2  0  0  0  0
 23 22  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 16  2  0  0  0  0
 26 23  1  0  0  0  0
 27  3  1  0  0  0  0
 27 18  1  0  0  0  0
 28  4  1  0  0  0  0
 28 20  1  0  0  0  0
 29  5  1  0  0  0  0
 29 21  1  0  0  0  0
 30  6  1  0  0  0  0
 30 24  1  0  0  0  0
 31 17  1  0  0  0  0
 31 19  1  0  0  0  0
M  END

HMDB0030850
     RDKit          3D
Artoflavanone
 59 61  0  0  0  0  0  0  0  0999 V2000
    3.3442   -2.7680   -2.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -1.9074   -1.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -1.1059   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -1.0757   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -0.2419   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    0.5326    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232    0.5784    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    1.4173    1.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -0.2520    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215   -0.3194    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453    0.1410   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    1.2052   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153    1.8668   -1.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    1.9792    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    1.5506    1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    2.1144    2.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    1.5988    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    0.1914    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304   -0.1053    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -0.1830   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802   -0.5139   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5042   -0.6029   -1.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803   -0.2862   -3.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789   -0.7827    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8111   -1.1027    0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8093   -0.1247    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626   -0.7014    1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4339   -0.9591    2.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7083   -1.1338    3.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313   -0.3762    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -0.2982   -0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -2.2903   -3.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -3.5921   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892   -3.3011   -3.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -1.7277   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    1.4673    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -1.3919    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790    0.3487    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607   -0.3646   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032    1.7404   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    2.9756   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0860    1.4731   -2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    1.3475    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    2.8967    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    2.3556    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    2.0216   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    2.2296    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -0.3698    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846    0.0210   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8978    0.8578   -3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9432   -0.3888   -3.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783   -0.7890   -3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8533    0.2654    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8185   -0.5860    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6553    0.6889   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4028   -2.1899    4.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8432   -1.2109    4.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2719   -0.4940    4.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161   -0.3280    2.5778 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 18 31  1  0
  9  3  1  0
 30 19  1  0
 31  5  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
M  END


  Mrv0541 05061305332D          

 31 33  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  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
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
   -1.4289    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
   -0.7145    2.0625    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
    4.2868    2.4750    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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    1.2375    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  2  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  2  0  0  0  0
 22 16  1  0  0  0  0
 22 19  2  0  0  0  0
 23 15  2  0  0  0  0
 23 22  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 16  2  0  0  0  0
 26 23  1  0  0  0  0
 27  3  1  0  0  0  0
 27 18  1  0  0  0  0
 28  4  1  0  0  0  0
 28 20  1  0  0  0  0
 29  5  1  0  0  0  0
 29 21  1  0  0  0  0
 30  6  1  0  0  0  0
 30 24  1  0  0  0  0
 31 17  1  0  0  0  0
 31 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030850

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(=O)CC(O2)C2=CC(OC)=C(OC)C(OC)=C2)C(O)=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O7/c1-13(2)7-8-15-18(27-3)12-19-22(23(15)26)16(25)11-17(31-19)14-9-20(28-4)24(30-6)21(10-14)29-5/h7,9-10,12,17,26H,8,11H2,1-6H3

> <INCHI_KEY>
ZRRIYQXQQBEZOK-UHFFFAOYSA-N

> <FORMULA>
C24H28O7

> <MOLECULAR_WEIGHT>
428.4749

> <EXACT_MASS>
428.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.08243988851968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
4.540120630333334

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.824999753049415

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.707656160155196

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9649942787021937

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
117.42359999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030850
     RDKit          3D
Artoflavanone
 59 61  0  0  0  0  0  0  0  0999 V2000
    3.3442   -2.7680   -2.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -1.9074   -1.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -1.1059   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -1.0757   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -0.2419   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    0.5326    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232    0.5784    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    1.4173    1.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -0.2520    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215   -0.3194    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453    0.1410   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    1.2052   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153    1.8668   -1.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    1.9792    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    1.5506    1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    2.1144    2.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    1.5988    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    0.1914    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304   -0.1053    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -0.1830   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802   -0.5139   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5042   -0.6029   -1.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803   -0.2862   -3.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789   -0.7827    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8111   -1.1027    0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8093   -0.1247    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626   -0.7014    1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4339   -0.9591    2.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7083   -1.1338    3.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313   -0.3762    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -0.2982   -0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -2.2903   -3.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -3.5921   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892   -3.3011   -3.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -1.7277   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    1.4673    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -1.3919    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790    0.3487    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607   -0.3646   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032    1.7404   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    2.9756   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0860    1.4731   -2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    1.3475    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    2.8967    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    2.3556    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    2.0216   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    2.2296    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -0.3698    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846    0.0210   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8978    0.8578   -3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9432   -0.3888   -3.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783   -0.7890   -3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8533    0.2654    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8185   -0.5860    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6553    0.6889   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4028   -2.1899    4.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8432   -1.2109    4.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2719   -0.4940    4.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161   -0.3280    2.5778 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 18 31  1  0
  9  3  1  0
 30 19  1  0
 31  5  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
 30 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       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7    8   13                                                       
CONECT    8    7   15                                                       
CONECT    9   14   20                                                       
CONECT   10   14   21                                                       
CONECT   11   16   17                                                       
CONECT   12   18   19                                                       
CONECT   13    1    2    7                                                  
CONECT   14    9   10   17                                                  
CONECT   15    8   18   23                                                  
CONECT   16   11   22   25                                                  
CONECT   17   11   14   31                                                  
CONECT   18   12   15   27                                                  
CONECT   19   12   22   31                                                  
CONECT   20    9   24   28                                                  
CONECT   21   10   24   29                                                  
CONECT   22   16   19   23                                                  
CONECT   23   15   22   26                                                  
CONECT   24   20   21   30                                                  
CONECT   25   16                                                            
CONECT   26   23                                                            
CONECT   27    3   18                                                       
CONECT   28    4   20                                                       
CONECT   29    5   21                                                       
CONECT   30    6   24                                                       
CONECT   31   17   19                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0030850
HETATM    1  C1  UNL     1       3.344  -2.768  -2.690  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.877  -1.907  -1.700  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.054  -1.106  -0.936  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.685  -1.076  -1.113  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.824  -0.242  -0.356  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.394   0.533   0.550  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.723   0.578   0.828  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.149   1.417   1.822  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.561  -0.252   0.073  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.021  -0.319   0.352  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.745   0.141  -0.887  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.493   1.205  -0.796  1.00  0.00           C  
HETATM   13  C11 UNL     1       7.315   1.867  -1.838  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.540   1.979   0.533  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.472   1.551   1.293  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.005   2.114   2.199  1.00  0.00           O  
HETATM   17  C14 UNL     1      -0.869   1.599   0.701  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.317   0.191   0.524  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.730  -0.105   0.470  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.431  -0.183  -0.681  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.780  -0.514  -0.769  1.00  0.00           C  
HETATM   22  O4  UNL     1      -5.504  -0.603  -1.917  1.00  0.00           O  
HETATM   23  C19 UNL     1      -5.080  -0.286  -3.171  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.479  -0.783   0.460  1.00  0.00           C  
HETATM   25  O5  UNL     1      -6.811  -1.103   0.387  1.00  0.00           O  
HETATM   26  C21 UNL     1      -7.809  -0.125   0.455  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.763  -0.701   1.631  1.00  0.00           C  
HETATM   28  O6  UNL     1      -5.434  -0.959   2.798  1.00  0.00           O  
HETATM   29  C23 UNL     1      -5.708  -1.134   3.999  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.431  -0.376   1.604  1.00  0.00           C  
HETATM   31  O7  UNL     1      -0.571  -0.298  -0.611  1.00  0.00           O  
HETATM   32  H1  UNL     1       2.734  -2.290  -3.450  1.00  0.00           H  
HETATM   33  H2  UNL     1       2.830  -3.592  -2.118  1.00  0.00           H  
HETATM   34  H3  UNL     1       4.189  -3.301  -3.200  1.00  0.00           H  
HETATM   35  H4  UNL     1       1.249  -1.728  -1.872  1.00  0.00           H  
HETATM   36  H5  UNL     1       4.078   1.467   2.151  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.288  -1.392   0.583  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.279   0.349   1.159  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.661  -0.365  -1.814  1.00  0.00           H  
HETATM   40  H9  UNL     1       8.403   1.740  -1.667  1.00  0.00           H  
HETATM   41  H10 UNL     1       7.137   2.976  -1.804  1.00  0.00           H  
HETATM   42  H11 UNL     1       7.086   1.473  -2.855  1.00  0.00           H  
HETATM   43  H12 UNL     1       6.904   1.347   1.321  1.00  0.00           H  
HETATM   44  H13 UNL     1       7.158   2.897   0.396  1.00  0.00           H  
HETATM   45  H14 UNL     1       5.491   2.356   0.631  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.763   2.022  -0.332  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.575   2.230   1.280  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.870  -0.370   1.428  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.985   0.021  -1.670  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.898   0.858  -3.163  1.00  0.00           H  
HETATM   51  H20 UNL     1      -5.943  -0.389  -3.897  1.00  0.00           H  
HETATM   52  H21 UNL     1      -4.178  -0.789  -3.502  1.00  0.00           H  
HETATM   53  H22 UNL     1      -7.853   0.265   1.508  1.00  0.00           H  
HETATM   54  H23 UNL     1      -8.819  -0.586   0.260  1.00  0.00           H  
HETATM   55  H24 UNL     1      -7.655   0.689  -0.268  1.00  0.00           H  
HETATM   56  H25 UNL     1      -5.403  -2.190   4.409  1.00  0.00           H  
HETATM   57  H26 UNL     1      -6.843  -1.211   4.292  1.00  0.00           H  
HETATM   58  H27 UNL     1      -5.272  -0.494   4.864  1.00  0.00           H  
HETATM   59  H28 UNL     1      -2.916  -0.328   2.578  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   35
CONECT    5    6    6   31
CONECT    6    7   15
CONECT    7    8    9    9
CONECT    8   36
CONECT    9   10
CONECT   10   11   37   38
CONECT   11   12   12   39
CONECT   12   13   14
CONECT   13   40   41   42
CONECT   14   43   44   45
CONECT   15   16   16   17
CONECT   17   18   46   47
CONECT   18   19   31   48
CONECT   19   20   20   30
CONECT   20   21   49
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   50   51   52
CONECT   24   25   27
CONECT   25   26
CONECT   26   53   54   55
CONECT   27   28   30   30
CONECT   28   29
CONECT   29   56   57   58
CONECT   30   59
END

HMDB0030850
     RDKit          3D
Artoflavanone
 59 61  0  0  0  0  0  0  0  0999 V2000
    3.3442   -2.7680   -2.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -1.9074   -1.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -1.1059   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -1.0757   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -0.2419   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    0.5326    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232    0.5784    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    1.4173    1.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -0.2520    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215   -0.3194    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453    0.1410   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    1.2052   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153    1.8668   -1.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    1.9792    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    1.5506    1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    2.1144    2.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    1.5988    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    0.1914    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304   -0.1053    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -0.1830   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802   -0.5139   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5042   -0.6029   -1.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803   -0.2862   -3.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789   -0.7827    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8111   -1.1027    0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8093   -0.1247    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626   -0.7014    1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4339   -0.9591    2.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7083   -1.1338    3.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313   -0.3762    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -0.2982   -0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -2.2903   -3.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -3.5921   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892   -3.3011   -3.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -1.7277   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    1.4673    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -1.3919    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790    0.3487    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607   -0.3646   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032    1.7404   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    2.9756   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0860    1.4731   -2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    1.3475    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    2.8967    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    2.3556    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    2.0216   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    2.2296    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -0.3698    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846    0.0210   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8978    0.8578   -3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9432   -0.3888   -3.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783   -0.7890   -3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8533    0.2654    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8185   -0.5860    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6553    0.6889   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4028   -2.1899    4.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8432   -1.2109    4.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2719   -0.4940    4.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161   -0.3280    2.5778 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  6 15  1  0
 15 16  2  0
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  9  3  1  0
 30 19  1  0
 31  5  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
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 13 42  1  0
 14 43  1  0
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 17 47  1  0
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 23 50  1  0
 23 51  1  0
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 29 57  1  0
 29 58  1  0
 30 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-3',4',5',7-tetramethoxy-6-prenylflavanone	HMDB

Chemical Formula

C₂₄H₂₈O₇

Average Molecular Weight

428.4749

Monoisotopic Molecular Weight

428.18350325

IUPAC Name

5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

55303-95-2

SMILES

COC1=CC2=C(C(=O)CC(O2)C2=CC(OC)=C(OC)C(OC)=C2)C(O)=C1CC=C(C)C

InChI Identifier

InChI=1S/C24H28O7/c1-13(2)7-8-15-18(27-3)12-19-22(23(15)26)16(25)11-17(31-19)14-9-20(28-4)24(30-6)21(10-14)29-5/h7,9-10,12,17,26H,8,11H2,1-6H3

InChI Key

ZRRIYQXQQBEZOK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

6-prenylated flavanones

Alternative Parents

Substituents

6-prenylated flavanone
3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
5-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Chromone
Benzopyran
Chromane
1-benzopyran
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030850)

Cellular substructure

Membrane (HMDB: HMDB0030850)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030850)

Source

Endogenous

Endogenous (HMDB: HMDB0030850)

Plant

Plant (HMDB: HMDB0030850)

Exogenous

Food

Food (HMDB: HMDB0030850)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	141 - 142 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.15 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	0.0079 g/L	ALOGPS
logP	2.77	ALOGPS
logP	4.54	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	117.42 m³·mol⁻¹	ChemAxon
Polarizability	47.08 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.403	31661259
DarkChem	[M-H]-	202.211	31661259
DeepCCS	[M+H]+	204.379	30932474
DeepCCS	[M-H]-	202.021	30932474
DeepCCS	[M-2H]-	234.906	30932474
DeepCCS	[M+Na]+	210.472	30932474
AllCCS	[M+H]+	205.8	32859911
AllCCS	[M+H-H2O]+	203.2	32859911
AllCCS	[M+NH4]+	208.2	32859911
AllCCS	[M+Na]+	208.8	32859911
AllCCS	[M-H]-	206.8	32859911
AllCCS	[M+Na-2H]-	207.4	32859911
AllCCS	[M+HCOO]-	208.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Artoflavanone	COC1=CC2=C(C(=O)CC(O2)C2=CC(OC)=C(OC)C(OC)=C2)C(O)=C1CC=C(C)C	4667.3	Standard polar	33892256
Artoflavanone	COC1=CC2=C(C(=O)CC(O2)C2=CC(OC)=C(OC)C(OC)=C2)C(O)=C1CC=C(C)C	3363.5	Standard non polar	33892256
Artoflavanone	COC1=CC2=C(C(=O)CC(O2)C2=CC(OC)=C(OC)C(OC)=C2)C(O)=C1CC=C(C)C	3352.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Artoflavanone,1TMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC(OC)=C(OC)C(OC)=C3)O2)C(O[Si](C)(C)C)=C1CC=C(C)C	3289.2	Semi standard non polar	33892256
Artoflavanone,1TBDMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC(OC)=C(OC)C(OC)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C	3517.9	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 - Artoflavanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-2219800000-0508a00beae71078d228	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artoflavanone GC-MS (1 TMS) - 70eV, Positive	splash10-0079-2210900000-7a0d76d86bc355b3659b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artoflavanone 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 - Artoflavanone 10V, Negative-QTOF	splash10-004i-0010900000-842eb3888d76b5de3b3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artoflavanone 20V, Negative-QTOF	splash10-01t9-0146900000-1bd055f6c7da21dc2e08	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artoflavanone 40V, Negative-QTOF	splash10-000i-0935100000-39f8dbc1a41495517356	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artoflavanone 10V, Negative-QTOF	splash10-004i-0000900000-3471ec13de585a631ee3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artoflavanone 20V, Negative-QTOF	splash10-004i-0030900000-16428bc3232c6b2544f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artoflavanone 40V, Negative-QTOF	splash10-004i-0930000000-986d1932568c276ede53	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artoflavanone 10V, Positive-QTOF	splash10-004i-0133900000-9dfdad6db7b3811135ec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artoflavanone 20V, Positive-QTOF	splash10-014i-3397400000-194872ecc7cbc9b975c3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artoflavanone 40V, Positive-QTOF	splash10-02vr-2921100000-08e92bebf81d23ad2fd2	2016-08-01	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

FDB002809

KNApSAcK ID

C00054360

Chemspider ID

35013273

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751087

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1823171

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 Artoflavanone (HMDB0030850)

MOL for HMDB0030850 (Artoflavanone)

3D MOL for HMDB0030850 (Artoflavanone)

3D SDF for HMDB0030850 (Artoflavanone)

3D-SDF for HMDB0030850 (Artoflavanone)

PDB for HMDB0030850 (Artoflavanone)

3D PDB for HMDB0030850 (Artoflavanone)

SMILES for HMDB0030850 (Artoflavanone)

INCHI for HMDB0030850 (Artoflavanone)

Structure for HMDB0030850 (Artoflavanone)

3D Structure for HMDB0030850 (Artoflavanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra