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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:47:38 UTC

Update Date

2022-03-07 02:55:00 UTC

HMDB ID

HMDB0036631

Secondary Accession Numbers

HMDB36631

Metabolite Identification

Common Name

Morusin

Description

Morusin belongs to the class of organic compounds known as 3-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3-position. Thus, morusin is considered to be a flavonoid. Morusin has been detected, but not quantified in, fruits. This could make morusin a potential biomarker for the consumption of these foods. Morusin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Morusin.

Structure

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

  Mrv0541 05061309152D          

 31 34  0  0  0  0            999 V2000
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  2  0  0  0  0
 19 12  2  0  0  0  0
 20 12  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  2  0  0  0  0
 24 16  1  0  0  0  0
 24 21  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 10  1  0  0  0  0
 26 14  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 22  2  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 20  1  0  0  0  0
 31 25  1  0  0  0  0
M  END

HMDB0036631
     RDKit          3D
Morusin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -4.4263    3.1614    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    1.9680   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182    1.9851   -1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664    0.9116   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    0.8259    1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    0.6402    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -0.5423    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -1.7961    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -2.5000   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -3.7584   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -4.3203    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615   -5.5913   -0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391   -3.6385    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -2.3609    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -1.7858    2.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -0.6297    0.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.4046    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    0.1898    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158    1.2642    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    2.4924    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    2.7433    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    3.9729    1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    1.6606    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917    1.7649    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    2.8513    1.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524    1.0540   -0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411   -0.1505   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    0.0470   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4267   -0.4488    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768   -1.2574   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024   -1.0799   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031    3.7735    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2285    3.8443   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266    2.9099    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889    2.7642   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731    2.0895   -2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219    1.0004   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    0.0737   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    0.1555    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    1.8475    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -2.0516   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -4.2830   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941   -6.1499   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -4.0924    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -2.2423    3.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    3.3511    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    4.3550    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512    0.9387   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5627   -0.8789   -2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2328    0.2227   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5724   -1.5400    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618    0.0045    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2072    0.0343    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102   -2.2810   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -1.9228   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  2  0
 24  6  1  0
 14  8  1  0
 23 17  1  0
 31 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 20 46  1  0
 22 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
M  END

  Mrv0541 05061309152D          

 31 34  0  0  0  0            999 V2000
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  2  0  0  0  0
 19 12  2  0  0  0  0
 20 12  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  2  0  0  0  0
 24 16  1  0  0  0  0
 24 21  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 10  1  0  0  0  0
 26 14  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 22  2  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 20  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036631

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(OC2=C(C(O)=CC3=C2C=CC(C)(C)O3)C1=O)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3

> <INCHI_KEY>
XFFOMNJIDRDDLQ-UHFFFAOYSA-N

> <FORMULA>
C25H24O6

> <MOLECULAR_WEIGHT>
420.4545

> <EXACT_MASS>
420.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.47248124039303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-h]chromen-4-one

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
5.218008635000001

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.80137921576199

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.046470124896413

> <JCHEM_PKA_STRONGEST_BASIC>
-4.812172817412252

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
120.86599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
morusin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036631
     RDKit          3D
Morusin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -4.4263    3.1614    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    1.9680   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182    1.9851   -1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664    0.9116   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    0.8259    1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    0.6402    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -0.5423    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -1.7961    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -2.5000   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -3.7584   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -4.3203    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615   -5.5913   -0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391   -3.6385    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -2.3609    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -1.7858    2.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -0.6297    0.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.4046    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    0.1898    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158    1.2642    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    2.4924    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    2.7433    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    3.9729    1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    1.6606    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917    1.7649    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    2.8513    1.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524    1.0540   -0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411   -0.1505   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    0.0470   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4267   -0.4488    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768   -1.2574   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024   -1.0799   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031    3.7735    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2285    3.8443   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266    2.9099    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889    2.7642   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731    2.0895   -2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219    1.0004   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    0.0737   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    0.1555    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    1.8475    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -2.0516   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -4.2830   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941   -6.1499   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -4.0924    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -2.2423    3.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    3.3511    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    4.3550    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512    0.9387   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5627   -0.8789   -2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2328    0.2227   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5724   -1.5400    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618    0.0045    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2072    0.0343    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102   -2.2810   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -1.9228   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  2  0
 24  6  1  0
 14  8  1  0
 23 17  1  0
 31 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 20 46  1  0
 22 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  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      -4.826   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.826   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.673   1.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.746   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.564   4.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.516   7.438   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.724  -0.564   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5    7   13                                                       
CONECT    6    8   14                                                       
CONECT    7    5   17                                                       
CONECT    8    6   15                                                       
CONECT    9   10   16                                                       
CONECT   10    9   25                                                       
CONECT   11   14   18                                                       
CONECT   12   19   20                                                       
CONECT   13    1    2    5                                                  
CONECT   14    6   11   26                                                  
CONECT   15    8   18   23                                                  
CONECT   16    9   20   24                                                  
CONECT   17    7   22   23                                                  
CONECT   18   11   15   27                                                  
CONECT   19   12   21   28                                                  
CONECT   20   12   16   31                                                  
CONECT   21   19   22   24                                                  
CONECT   22   17   21   29                                                  
CONECT   23   15   17   30                                                  
CONECT   24   16   21   30                                                  
CONECT   25    3    4   10   31                                             
CONECT   26   14                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   22                                                            
CONECT   30   23   24                                                       
CONECT   31   20   25                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0036631
HETATM    1  C1  UNL     1      -4.426   3.161   0.203  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.258   1.968  -0.654  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.918   1.985  -1.992  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.566   0.912  -0.304  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.875   0.826   1.023  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.431   0.640   0.868  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.887  -0.542   0.524  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.583  -1.796   0.385  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.441  -2.500  -0.790  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.974  -3.758  -0.997  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.686  -4.320   0.051  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.261  -5.591  -0.076  1.00  0.00           O  
HETATM   13  C12 UNL     1      -2.839  -3.639   1.231  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.281  -2.361   1.407  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.493  -1.786   2.647  1.00  0.00           O  
HETATM   16  O3  UNL     1       0.435  -0.630   0.263  1.00  0.00           O  
HETATM   17  C14 UNL     1       1.213   0.405   0.338  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.561   0.190   0.045  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.416   1.264   0.114  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.933   2.492   0.461  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.581   2.743   0.762  1.00  0.00           C  
HETATM   22  O4  UNL     1       1.164   3.973   1.098  1.00  0.00           O  
HETATM   23  C19 UNL     1       0.727   1.661   0.691  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.592   1.765   0.953  1.00  0.00           C  
HETATM   25  O5  UNL     1      -1.131   2.851   1.280  1.00  0.00           O  
HETATM   26  O6  UNL     1       4.752   1.054  -0.175  1.00  0.00           O  
HETATM   27  C21 UNL     1       5.341  -0.151  -0.549  1.00  0.00           C  
HETATM   28  C22 UNL     1       6.020   0.047  -1.897  1.00  0.00           C  
HETATM   29  C23 UNL     1       6.427  -0.449   0.499  1.00  0.00           C  
HETATM   30  C24 UNL     1       4.377  -1.257  -0.603  1.00  0.00           C  
HETATM   31  C25 UNL     1       3.102  -1.080  -0.327  1.00  0.00           C  
HETATM   32  H1  UNL     1      -3.503   3.773   0.256  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.229   3.844  -0.198  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.727   2.910   1.251  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.689   2.764  -2.063  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.173   2.089  -2.791  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.422   1.000  -2.150  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.480   0.074  -0.972  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.447   0.155   1.645  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.022   1.848   1.508  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.884  -2.052  -1.599  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.846  -4.283  -1.928  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.194  -6.150  -0.904  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.397  -4.092   2.036  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.015  -2.242   3.369  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.592   3.351   0.522  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.329   4.355   1.331  1.00  0.00           H  
HETATM   48  H17 UNL     1       6.651   0.939  -1.855  1.00  0.00           H  
HETATM   49  H18 UNL     1       6.563  -0.879  -2.206  1.00  0.00           H  
HETATM   50  H19 UNL     1       5.233   0.223  -2.657  1.00  0.00           H  
HETATM   51  H20 UNL     1       6.572  -1.540   0.612  1.00  0.00           H  
HETATM   52  H21 UNL     1       7.362   0.005   0.113  1.00  0.00           H  
HETATM   53  H22 UNL     1       6.207   0.034   1.461  1.00  0.00           H  
HETATM   54  H23 UNL     1       4.710  -2.281  -0.883  1.00  0.00           H  
HETATM   55  H24 UNL     1       2.402  -1.923  -0.375  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7    7   24
CONECT    7    8   16
CONECT    8    9    9   14
CONECT    9   10   41
CONECT   10   11   11   42
CONECT   11   12   13
CONECT   12   43
CONECT   13   14   14   44
CONECT   14   15
CONECT   15   45
CONECT   16   17
CONECT   17   18   18   23
CONECT   18   19   31
CONECT   19   20   20   26
CONECT   20   21   46
CONECT   21   22   23   23
CONECT   22   47
CONECT   23   24
CONECT   24   25   25
CONECT   26   27
CONECT   27   28   29   30
CONECT   28   48   49   50
CONECT   29   51   52   53
CONECT   30   31   31   54
CONECT   31   55
END

HMDB0036631
     RDKit          3D
Morusin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -4.4263    3.1614    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    1.9680   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182    1.9851   -1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664    0.9116   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    0.8259    1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    0.6402    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -0.5423    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -1.7961    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -2.5000   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -3.7584   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -4.3203    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615   -5.5913   -0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391   -3.6385    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -2.3609    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -1.7858    2.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -0.6297    0.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.4046    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    0.1898    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158    1.2642    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    2.4924    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    2.7433    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    3.9729    1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    1.6606    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917    1.7649    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    2.8513    1.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524    1.0540   -0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411   -0.1505   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    0.0470   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4267   -0.4488    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768   -1.2574   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024   -1.0799   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031    3.7735    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2285    3.8443   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266    2.9099    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889    2.7642   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731    2.0895   -2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219    1.0004   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    0.0737   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    0.1555    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    1.8475    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -2.0516   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -4.2830   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941   -6.1499   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -4.0924    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -2.2423    3.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    3.3511    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    4.3550    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512    0.9387   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5627   -0.8789   -2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2328    0.2227   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5724   -1.5400    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618    0.0045    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2072    0.0343    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102   -2.2810   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -1.9228   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  2  0
 24  6  1  0
 14  8  1  0
 23 17  1  0
 31 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 20 46  1  0
 22 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one	HMDB
2-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9ci	HMDB
Mulberrochromene	HMDB

Chemical Formula

C₂₅H₂₄O₆

Average Molecular Weight

420.4545

Monoisotopic Molecular Weight

420.1572885

IUPAC Name

2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-h]chromen-4-one

Traditional Name

morusin

CAS Registry Number

62596-29-6

SMILES

CC(C)=CCC1=C(OC2=C(C(O)=CC3=C2C=CC(C)(C)O3)C1=O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3

InChI Key

XFFOMNJIDRDDLQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

3-prenylated flavones

Alternative Parents

Substituents

3-prenylated flavone
Pyranoflavonoid
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
1-benzopyran
Benzopyran
Resorcinol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Pyran
Benzenoid
Vinylogous acid
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

trihydroxyflavone (CHEBI:7005 )
extended flavonoid (CHEBI:7005 )
Flavones and Flavonols (C10106 )
Flavones and Flavonols (LMPK12110912 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0036631)
Cell membrane (HMDB: HMDB0036631)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036631)

Source

Exogenous

Exogenous (HMDB: HMDB0036631)

Food

Food (HMDB: HMDB0036631)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0036631)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036631)

Industrial application

Pharmaceutical industry

Antineoplastic agent

Antitumor (HMDB: HMDB0036631)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	214 - 216 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.012 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	0.0047 g/L	ALOGPS
logP	4.88	ALOGPS
logP	5.22	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	8.05	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	120.87 m³·mol⁻¹	ChemAxon
Polarizability	45.47 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
DarkChem	[M+H]+	198.68	31661259
DarkChem	[M-H]-	196.57	31661259
DeepCCS	[M+H]+	204.644	30932474
DeepCCS	[M-H]-	202.249	30932474
DeepCCS	[M-2H]-	235.132	30932474
DeepCCS	[M+Na]+	210.557	30932474
AllCCS	[M+H]+	201.8	32859911
AllCCS	[M+H-H2O]+	199.1	32859911
AllCCS	[M+NH4]+	204.3	32859911
AllCCS	[M+Na]+	205.0	32859911
AllCCS	[M-H]-	201.2	32859911
AllCCS	[M+Na-2H]-	201.0	32859911
AllCCS	[M+HCOO]-	200.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Morusin	CC(C)=CCC1=C(OC2=C(C(O)=CC3=C2C=CC(C)(C)O3)C1=O)C1=C(O)C=C(O)C=C1	5030.0	Standard polar	33892256
Morusin	CC(C)=CCC1=C(OC2=C(C(O)=CC3=C2C=CC(C)(C)O3)C1=O)C1=C(O)C=C(O)C=C1	3647.8	Standard non polar	33892256
Morusin	CC(C)=CCC1=C(OC2=C(C(O)=CC3=C2C=CC(C)(C)O3)C1=O)C1=C(O)C=C(O)C=C1	3758.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Morusin,1TMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=C3C=CC(C)(C)OC3=CC(O[Si](C)(C)C)=C2C1=O	3506.2	Semi standard non polar	33892256
Morusin,1TMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C)OC2=C3C=CC(C)(C)OC3=CC(O)=C2C1=O	3475.5	Semi standard non polar	33892256
Morusin,1TMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O)OC2=C3C=CC(C)(C)OC3=CC(O)=C2C1=O	3501.2	Semi standard non polar	33892256
Morusin,2TMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O)OC2=C3C=CC(C)(C)OC3=CC(O[Si](C)(C)C)=C2C1=O	3399.9	Semi standard non polar	33892256
Morusin,2TMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C)OC2=C3C=CC(C)(C)OC3=CC(O[Si](C)(C)C)=C2C1=O	3386.6	Semi standard non polar	33892256
Morusin,2TMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C3C=CC(C)(C)OC3=CC(O)=C2C1=O	3384.8	Semi standard non polar	33892256
Morusin,3TMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C3C=CC(C)(C)OC3=CC(O[Si](C)(C)C)=C2C1=O	3383.0	Semi standard non polar	33892256
Morusin,1TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=C3C=CC(C)(C)OC3=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	3746.2	Semi standard non polar	33892256
Morusin,1TBDMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C3C=CC(C)(C)OC3=CC(O)=C2C1=O	3713.1	Semi standard non polar	33892256
Morusin,1TBDMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C3C=CC(C)(C)OC3=CC(O)=C2C1=O	3747.5	Semi standard non polar	33892256
Morusin,2TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C3C=CC(C)(C)OC3=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	3846.8	Semi standard non polar	33892256
Morusin,2TBDMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C3C=CC(C)(C)OC3=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	3810.1	Semi standard non polar	33892256
Morusin,2TBDMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C3C=CC(C)(C)OC3=CC(O)=C2C1=O	3827.8	Semi standard non polar	33892256
Morusin,3TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C3C=CC(C)(C)OC3=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	3984.9	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 - Morusin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4228900000-2affcdcba17654d49f18	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morusin GC-MS (3 TMS) - 70eV, Positive	splash10-00di-1000039000-abf44c2ad584a39512b9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morusin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morusin 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 - Morusin 10V, Positive-QTOF	splash10-00di-1004900000-d0374f7defb8b22e4265	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusin 20V, Positive-QTOF	splash10-02t9-2009300000-0e88ace1138bfc449492	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusin 40V, Positive-QTOF	splash10-066s-6294000000-80140a8ad408ae675a78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusin 10V, Negative-QTOF	splash10-014i-0001900000-70e4c74138be78101227	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusin 20V, Negative-QTOF	splash10-014i-0007900000-f45325771cf9e098fbb8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusin 40V, Negative-QTOF	splash10-0a4i-2947100000-e2f816db44a3bcad85f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusin 10V, Negative-QTOF	splash10-014i-0000900000-e89f00937a4f746a0b2c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusin 20V, Negative-QTOF	splash10-014i-0000900000-e89f00937a4f746a0b2c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusin 40V, Negative-QTOF	splash10-014l-0190100000-4ebaea6ef8aeb8df3495	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusin 10V, Positive-QTOF	splash10-00di-0000900000-2c722d7f3ff1673a173f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusin 20V, Positive-QTOF	splash10-00di-0000900000-2c722d7f3ff1673a173f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusin 40V, Positive-QTOF	splash10-00xr-0090400000-1353dd108cec26cf250e	2021-09-24	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281671

PDB ID

Not Available

ChEBI ID

7005

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1856101

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Lee JC, Won SJ, Chao CL, Wu FL, Liu HS, Ling P, Lin CN, Su CL: Morusin induces apoptosis and suppresses NF-kappaB activity in human colorectal cancer HT-29 cells. Biochem Biophys Res Commun. 2008 Jul 18;372(1):236-42. doi: 10.1016/j.bbrc.2008.05.023. Epub 2008 May 14. [PubMed:18485277 ]
de Souza MM, Bittar M, Cechinel-Filho V, Yunes RA, Messana I, Delle Monache F, Ferrari F: Antinociceptive properties of morusin, a prenylflavonoid isolated from Morus nigra root bark. Z Naturforsch C. 2000 Mar-Apr;55(3-4):256-60. [PubMed:10817216 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Morusin (HMDB0036631)

MOL for HMDB0036631 (Morusin)

3D MOL for HMDB0036631 (Morusin)

3D SDF for HMDB0036631 (Morusin)

3D-SDF for HMDB0036631 (Morusin)

PDB for HMDB0036631 (Morusin)

3D PDB for HMDB0036631 (Morusin)

SMILES for HMDB0036631 (Morusin)

INCHI for HMDB0036631 (Morusin)

Structure for HMDB0036631 (Morusin)

3D Structure for HMDB0036631 (Morusin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra